data_r5arlsf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      5arl 
_cell.length_a      30.9620 
_cell.length_b      62.5150 
_cell.length_c      70.2160 
_cell.angle_alpha   89.7750 
_cell.angle_beta    79.2050 
_cell.angle_gamma   78.8970 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97949 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   2.606 
_diffrn_reflns.pdbx_d_res_low    68.935 
_diffrn_reflns.limit_h_max       11 
_diffrn_reflns.limit_h_min       -11 
_diffrn_reflns.limit_k_max       23 
_diffrn_reflns.limit_k_min       -23 
_diffrn_reflns.limit_l_max       26 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            15465 
_diffrn_reflns.pdbx_number_obs   14167 
# 
_entry.id   5arl 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5arl 
_symmetry.space_group_name_H-M   'P 1' 
_symmetry.Int_Tables_number      1 
# 
_symmetry_equiv.id           1 
_symmetry_equiv.pos_as_xyz   'X,  Y,  Z' 
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.intensity_meas
_refln.intensity_sigma
_refln.pdbx_I_plus
_refln.pdbx_I_plus_sigma
_refln.pdbx_I_minus
_refln.pdbx_I_minus_sigma
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1  -11   -7    1 o  107.610   8.5677   67.184   10.464   66.720   10.509  121.461  113.725  107.225   8.6368  133.637   51.901 -26.41179 52.61506 
1 1 1  -11   -6    1 o  175.363   5.5519  176.566   11.142  176.414   11.187  195.404  124.647  175.285   5.5767  156.762   55.526 18.52229 55.80510 
1 1 1  -11   -6    2 o  201.161   5.6718  232.444   13.057  230.445   13.113  467.276  142.125  200.288   5.7207  246.926   51.939 -46.63803 52.25303 
1 1 1  -11   -5    1 o  130.915   51.134  120.318  110.869   0.0000   0.0000  120.318  110.869  ?   ?   130.915   51.134 0.000000 51.13365 
1 1 1  -11   -5    2 o   73.043   12.065   31.869   9.7338   31.886   9.7881   30.336   92.561   73.047   12.134   99.912   43.433 -26.86452 45.09586 
1 1 1  -11   -4    1 o  101.958   5.4888   59.881   6.3811   70.106   8.7161   48.070   9.3676  110.139   6.9505   90.734   9.1458 19.40421 11.48715 
1 1 1  -11   -4    2 o  118.553   48.035   93.596  101.391   0.0000   0.0000   93.596  101.391  ?   ?   118.553   48.035 0.000000 48.03453 
1 1 1  -11   -3    1 o  134.638   4.1501  103.973   6.3947   95.448   8.6214  114.399   9.5342  128.852   5.8464  141.058   5.9060 -12.20599 8.310296 
1 1 1  -11   -3    2 o   91.550   9.6543   49.147   9.9627   49.258   10.007   36.704  105.898   91.647   9.6878  102.865   45.525 -11.21872 46.54437 
1 1 1  -11   -2    1 o  246.184   3.8774  347.588   10.924  297.974   14.492  412.881   16.625  227.667   5.5621  268.024   5.4200 -40.35689 7.766151 
1 1 1  -11   -2    2 o  171.965   5.0223  169.928   9.8841  170.337   9.9182  110.693  119.374  172.170   5.0336  120.569   50.771 51.60138 51.02032 
1 1 1  -11   -1    1 o  283.550   6.2572  463.082   20.305   0.0000   0.0000  463.082   20.305  ?   ?   283.550   6.2572 0.000000 6.257245 
1 1 1  -11   -1    2 o   44.924   16.401   10.234   10.971   10.239   11.139   10.104   63.262   45.082   16.516   79.401   35.161 -34.31869 38.84695 
1 1 1  -11    0    1 o  170.371   4.0270  166.603   7.8518  207.744   11.240  127.389   10.973  190.060   5.1673  148.623   6.4515 41.43701 8.265747 
1 1 1  -11    0    2 o   44.127   16.698   9.0997   11.564   7.9808   11.786   37.992   59.893   43.232   16.731   85.883   36.053 -42.65124 39.74621 
1 1 1  -11    1    1 o   19.760   9.8076 -20.0332   8.4859   17.518   12.150 -55.7928   11.857   53.899   17.343  ?   ?  0.000000 17.34329 
1 1 1  -11    1    2 o  114.112   8.3224   76.139   10.794   74.065   10.875  212.724   88.243  112.484   8.5111  151.216   46.483 -38.73198 47.25595 
1 1 1  -11    2    1 o   97.880   6.4822   55.628   7.2202   77.520   10.389   35.173   10.042  115.237   7.9252   76.265   11.893 38.97222 14.29193 
1 1 1  -10  -13    1 o  132.358   6.7990  100.903   10.264  101.630   10.295 -21.4316  133.504  132.836   6.7944  107.756   49.093 25.08006 49.56138 
1 1 1  -10  -13    2 o   83.225   10.857   40.704   10.095   40.911   10.132   12.473  118.247   83.438   10.868  108.582   48.078 -25.14407 49.29106 
1 1 1  -10  -12    1 o  134.849   2.2778  104.100   3.5154   71.728   8.1338  111.536   3.8982  111.589   6.3957  139.578   2.4404 -27.98868 6.845506 
1 1 1  -10  -12    2 o  228.242   5.1533  298.785   13.461  298.439   13.530  332.647  133.816  228.107   5.1826  211.214   54.865 16.89262 55.10944 
1 1 1  -10  -12    3 o  156.599   5.9810  140.789   10.719  142.040   10.769   8.0340  110.940  157.293   5.9826  104.712   46.457 52.58122 46.84017 
1 1 1  -10  -12    4 o  112.306   47.402   51.289  104.446   0.0000   0.0000   51.289  104.446  ?   ?   112.306   47.402 0.000000 47.40188 
1 1 1  -10  -11    1 o   14.407   7.2775 -19.2647   5.7537 -22.2548   10.135 -17.8427   6.9893   22.272   10.993   17.586   8.7571 4.685722 14.05470 
1 1 1  -10  -11    2 o   80.650   5.4141   37.480   4.9682   5.1621   9.2078   50.754   5.9009   37.781   14.742   93.895   5.5156 -56.11362 15.73981 
1 1 1  -10  -11    3 o   20.249   9.7683 -10.5590   6.7822 -51.7786   11.461   11.656   8.4136  ?   ?    45.142   14.422 0.000000 14.42229 
1 1 1  -10  -11    4 o  135.368   6.7519  105.325   10.460  106.109   10.516   32.147  101.588  135.870   6.7629  106.453   45.888 29.41740 46.38322 
1 1 1  -10  -11    5 o   32.852   14.635  -4.0121   11.124  -3.9383   11.193  -9.9423  100.294   33.017   14.697   95.351   43.088 -62.33376 45.52524 
1 1 1  -10  -10    1 o   92.342   8.8761   49.540   9.2648   49.291   9.3009   81.407  105.276   92.098   8.9367  123.966   49.387 -31.86750 50.18942 
1 1 1  -10  -10    2 o  124.851   3.9906   89.318   5.7021   74.855   10.362   95.599   6.8290  113.789   8.0081  129.137   4.6207 -15.34795 9.245589 
1 1 1  -10  -10    3 o  124.318   4.4696   88.598   6.3591   0.0823   9.5474  159.178   8.5254   33.344   14.213  166.633   4.4705 -133.2896 14.89958 
1 1 1  -10  -10    4 o   76.135   7.0175   33.609   6.0458   39.416   9.7458   29.977   7.7083   81.875   10.653   71.416   9.6806 10.45869 14.39458 
1 1 1  -10  -10    5 o  116.844   8.2169   79.067   10.918   78.676   10.964  124.942  118.641  116.543   8.2744  134.596   52.804 -18.05309 53.44873 
1 1 1  -10  -10    6 o  107.084   46.211   41.784  103.256   0.0000   0.0000   41.784  103.256  ?   ?   107.084   46.211 0.000000 46.21094 
1 1 1  -10   -9    1 o  147.454   3.2419  124.517   5.4709   87.273   10.003  140.411   6.5348  123.054   7.1338  156.565   3.6470 -33.51163 8.011967 
1 1 1  -10   -9    2 o  147.625   3.8709  124.862   6.5398   78.725   9.6676  163.787   8.8800  116.814   7.2675  169.035   4.5903 -52.22079 8.595764 
1 1 1  -10   -9    3 o   65.429   9.5830   25.212   6.9631   28.973   11.016   22.709   8.9861   69.278   14.365   61.373   13.187 7.905388 19.49996 
1 1 1  -10   -9    4 o  141.228   4.0874  114.323   6.6063   54.402   10.123  158.780   8.7192   96.657   9.2644  166.402   4.5785 -69.74470 10.33396 
1 1 1  -10   -9    5 o   54.071   15.424   17.604   10.013   16.748   10.055  119.260  109.526   52.914   15.565  131.621   50.986 -78.70688 53.30851 
1 1 1  -10   -9    6 o  181.101   5.1770  188.286   10.730  188.893   10.780  123.126  111.684  181.391   5.1927  131.089   51.288 50.30229 51.55017 
1 1 1  -10   -8    1 o  152.622   3.3094  133.401   5.7805  100.999   9.7511  150.958   7.1777  132.648   6.4233  162.330   3.8636 -29.68274 7.495689 
1 1 1  -10   -8    2 o   77.809   6.7549   35.034   5.9555   36.466   10.219   34.297   7.3288   78.550   11.726   76.730   8.4880 1.820313 14.47581 
1 1 1  -10   -8    3 o  306.406   4.4123  538.197   15.473  635.273   23.462  463.483   20.583  332.612   6.1635  284.075   6.3311 48.53702 8.835767 
1 1 1  -10   -8    4 o  210.721   3.3906  254.386   8.1767  295.645   13.192  228.649   10.419  227.002   5.0780  199.682   4.5594 27.31975 6.824513 
1 1 1  -10   -8    5 o  151.413   6.1604  131.754   10.675  133.101   10.728  -4.5738  107.927  152.185   6.1593   98.571   44.606 53.61393 45.02913 
1 1 1  -10   -8    6 o   22.138   10.909 -20.8659   9.8408 -21.4287   9.8921   33.024   96.805   22.040   10.875  102.069   44.394 -80.02942 45.70655 
1 1 1  -10   -8    7 o  152.157   50.824  190.787  103.911   0.0000   0.0000  190.787  103.911  ?   ?   152.157   50.824 0.000000 50.82430 
1 1 1  -10   -7    1 o  207.242   2.9607  245.929   7.0222  261.245   12.150  238.246   8.6049  213.469   4.9732  203.942   3.6867 9.527145 6.190728 
1 1 1  -10   -7    2 o  103.037   4.3010   60.845   5.0718  108.493   10.528   46.445   5.7877  137.437   6.6934   89.795   5.6609 47.64162 8.766240 
1 1 1  -10   -7    3 o  352.421   5.2284  712.529   21.088  808.526   31.127  631.096   28.669  374.968   7.2535  331.209   7.5633 43.75909 10.47931 
1 1 1  -10   -7    4 f  242.266   3.7338  336.350   10.352  289.195   13.766  397.741   15.707  224.468   5.3585  263.266   5.2131 -38.79776 7.475926 
1 1 1  -10   -7    5 o  199.997   3.3109  229.181   7.5781  205.397   9.9575  261.917   11.682  189.221   4.5981  213.654   4.7776 -24.43303 6.630880 
1 1 1  -10   -7    6 o   90.203   8.4310   47.396   8.6027   47.490   8.6365   35.523   97.308   90.288   8.4566  102.158   44.471 -11.86952 45.26780 
1 1 1  -10   -7    7 o  136.235   6.7037  106.915   10.452  108.100   10.509  -1.3102  100.446  136.988   6.7032   93.283   42.532 43.70436 43.05732 
1 1 1  -10   -6    1 o  247.327   3.4856  350.360   9.8661  429.942   15.920  300.733   12.571  273.837   5.0798  229.047   4.7958 44.79005 6.985941 
1 1 1  -10   -6    2 o  423.134   8.9069  1031.51   43.132  1032.94   43.989  995.923  219.607  423.371   9.0787  373.689   52.822 49.68173 53.59643 
1 1 1  -10   -6    3 o  132.040   4.1351   99.930   6.2486   57.914   8.5311  148.561   9.1781  100.052   7.5051  160.933   4.9832 -60.88100 9.008822 
1 1 1  -10   -6    4 o  147.542   3.5328  124.738   5.9653  124.048   7.8044  125.708   9.2515  147.061   4.6371  147.973   5.4630 -0.9128876 7.165683 
1 1 1  -10   -6    5 o   54.148   11.600   17.690   6.9717   28.086   9.3931   4.9378   10.403   68.390   12.460   39.021   15.532 29.36884 19.91193 
1 1 1  -10   -6    6 o   57.155   11.730   19.722   7.4154   42.340   9.9773  -8.1898   11.084   84.743   10.513   30.063   13.863 54.68038 17.39839 
1 1 1  -10   -6    7 o  117.588   7.1962   80.064   9.6376   80.167   9.6744   66.649  110.569  117.660   7.2194  109.769   47.593 7.890945 48.13790 
1 1 1  -10   -5    1 o  259.460   5.1262  386.024   15.222  386.300   15.318  364.288  135.826  259.549   5.1569  224.557   53.596 34.99222 53.84350 
1 1 1  -10   -5    2 o  284.682   6.4427  465.480   20.991  465.480   20.991   0.0000   0.0000  284.682   6.4427  ?   ?  0.000000 6.442736 
1 1 1  -10   -5    3 o  364.515   5.1526  762.383   21.495  684.860   29.629  848.526   31.232  344.963   7.5048  384.090   7.1051 -39.12692 10.33465 
1 1 1  -10   -5    4 o  117.019   4.7651   78.565   6.3816   59.890   8.3183  105.281   9.9489  101.748   7.1898  135.315   6.4244 -33.56747 9.641857 
1 1 1  -10   -5    5 o  209.243   3.5236  250.952   8.4380  253.723   11.492  247.709   12.429  210.250   4.7759  207.681   5.2295 2.569336 7.082128 
1 1 1  -10   -5    6 o  209.219   3.5615  250.960   8.5277  235.798   11.525  269.301   12.676  202.616   4.9704  216.508   5.1159 -13.89241 7.132836 
1 1 1  -10   -5    7 o  225.942   4.9661  293.359   12.841  294.672   12.904  159.328  130.393  226.445   4.9793  131.980   54.093 94.46402 54.32157 
1 1 1  -10   -4    1 o  378.449   8.1413  824.137   35.262  824.137   35.262   0.0000   0.0000  378.449   8.1413  ?   ?  0.000000 8.141339 
1 1 1  -10   -4    2 o  378.573   5.3482  822.341   23.171  753.760   32.077  897.180   33.509  361.903   7.7447  394.929   7.4138 -33.02594 10.72123 
1 1 1  -10   -4    3 o   82.052   6.8900   38.994   6.4101   26.400   8.6377   54.431   9.5634   66.474   11.786   96.744   8.7317 -30.26992 14.66770 
1 1 1  -10   -4    4 o  252.652   3.9337  365.978   11.374  339.602   15.509  396.681   16.732  243.139   5.5734  262.781   5.5637 -19.64172 7.875134 
1 1 1  -10   -4    5 o  143.721   4.1123  118.486   6.7640   86.290   9.0411  159.414   10.194  122.260   6.4848  166.565   5.3475 -44.30515 8.405256 
1 1 1  -10   -4    6 o   23.906   11.235  -8.0741   7.8497 -39.2076   11.128   22.757   11.074   19.496   9.8787   60.708   15.790 -41.21194 18.62572 
1 1 1  -10   -4    7 o   85.439   11.413   43.488   10.881   44.160   11.052   22.237   62.146   86.080   11.506   82.550   35.737 3.529526 37.54321 
1 1 1  -10   -3    1 o  138.887   3.5653  110.508   5.6671  115.452   7.6975  104.657   8.3741  141.897   4.7400  135.058   5.4178 6.839493 7.198601 
1 1 1  -10   -3    2 o  212.837   4.5337  259.769   11.043  259.769   11.043   0.0000   0.0000  212.837   4.5337  ?   ?  0.000000 4.533673 
1 1 1  -10   -3    3 o  238.798   3.5351  326.795   9.6613  358.255   13.955  297.834   13.389  249.860   4.8801  227.783   5.1361 22.07675 7.084813 
1 1 1  -10   -3    4 f   69.905   8.9323   28.712   6.9827   19.388   9.9098   37.907   9.8406   56.353   15.072   80.008   11.041 -23.65526 18.68365 
1 1 1  -10   -3    5 o   69.864   10.122   28.941   7.8575   36.343   10.778   20.545   11.480   77.826   12.526   57.896   16.515 19.92968 20.72812 
1 1 1  -10   -3    6 o  130.611   4.5337   97.982   6.7769  116.960   9.6362   79.410   9.5326  142.515   5.9081  117.047   7.1506 25.46843 9.275608 
1 1 1  -10   -3    7 o   46.887   15.901   12.537   10.173   12.026   10.335   28.471   57.702   46.366   16.019   81.948   34.937 -35.58220 38.43388 
1 1 1  -10   -2    1 o  161.929   3.4776  150.227   6.4448  144.825   9.0246  155.849   9.2067  158.891   4.9629  164.834   4.8804 -5.943161 6.960486 
1 1 1  -10   -2    2 o  178.252   3.3810  182.057   6.8972  170.433   9.6028  194.443   9.9129  172.346   4.8685  184.103   4.7048 -11.75644 6.770361 
1 1 1  -10   -2    3 o  284.200   5.9259  464.328   19.274  464.328   19.274   0.0000   0.0000  284.200   5.9259  ?   ?  0.000000 5.925852 
1 1 1  -10   -2    4 o   39.080   13.246   8.3958   7.0590   14.314   10.033   2.5945   9.9335   49.398   15.746   35.981   14.859 13.41679 21.65008 
1 1 1  -10   -2    5 o  163.374   3.7875  153.121   7.0817  160.971   10.095  145.516   9.9365  167.312   5.2723  159.049   5.4589 8.262909 7.589262 
1 1 1  -10   -2    6 o  141.433   4.3023  114.893   6.9638  140.317   10.531   95.136   9.2833  156.044   5.8969  128.422   6.3163 27.62173 8.641136 
1 1 1  -10   -2    7 o   98.687   10.372   57.698   11.539   57.728   11.673   56.420   76.588   98.671   10.498   94.169   40.201 4.501923 41.54892 
1 1 1  -10   -1    1 o  273.076   4.1509  427.545   12.973  418.478   18.151  437.012   18.547  269.901   5.8763  275.813   5.8758 -5.912109 8.310016 
1 1 1  -10   -1    2 o  134.769   4.6253  104.220   7.1339   96.473   9.7509  113.143   10.464  129.311   6.6110  140.228   6.5205 -10.91768 9.285609 
1 1 1  -10   -1    3 o  249.513   3.8490  357.036   10.991  391.022   15.641  323.886   15.448  260.873   5.2389  237.337   5.6872 23.53532 7.732424 
1 1 1  -10   -1    4 o  200.353   45.051  315.414  100.793   0.0000   0.0000  315.414  100.793  ?   ?   200.353   45.051 0.000000 45.05149 
1 1 1  -10   -1    5 o   98.361   6.5647   56.078   7.3474   26.315   10.522   84.406   10.265   65.285   14.463  120.560   7.4765 -55.27492 16.28127 
1 1 1  -10   -1    6 o   39.098   14.111   7.8800   8.0880   9.3002   11.753   6.6023   11.147   44.414   16.827   41.077   16.163 3.336815 23.33225 
1 1 1  -10   -1    7 o  255.332   5.1461  375.657   15.038  380.612   15.204  152.490  102.029  257.002   5.1691  119.191   48.223 137.8112 48.49935 
1 1 1  -10    0    1 o   21.246   10.290 -12.6039   7.7137 -24.5301   10.773  -0.0565   11.050   22.599   11.187   35.533   15.222 -12.93424 18.89099 
1 1 1  -10    0    2 o  299.560   4.3573  514.940   14.938  520.301   21.171  509.624   21.080  300.696   6.1521  297.585   6.1896 3.111359 8.726980 
1 1 1  -10    0    3 o  215.148   4.9402  265.979   12.164   0.0000   0.0000  265.979   12.164  ?   ?   215.148   4.9402 0.000000 4.940250 
1 1 1  -10    0    4 o  258.931   3.8488  384.768   11.405  499.651   17.424  298.644   15.086  294.722   5.1658  227.702   5.7892 67.02040 7.758933 
1 1 1  -10    0    5 o  136.630   46.693  173.503   87.723   0.0000   0.0000  173.503   87.723  ?   ?   136.630   46.693 0.000000 46.69257 
1 1 1  -10    0    6 o   56.022   12.940   19.432   8.1288 -12.1644   11.714   48.783   11.290   28.718   13.567   90.267   11.167 -61.54984 17.57114 
1 1 1  -10    1    1 o  141.051   4.1090  114.137   6.6331  145.512   9.6142   85.637   9.1632  159.131   5.2791  121.759   6.6005 37.37203 8.451930 
1 1 1  -10    1    2 o  237.393   3.6207  323.209   9.8368  384.095   14.691  273.725   13.244  258.533   4.9652  218.185   5.3039 40.34807 7.265299 
1 1 1  -10    1    3 o   68.676   9.5684   27.972   7.3161   5.0240   10.176   52.521   10.525   38.472   15.346   94.413   9.8878 -55.94126 18.25578 
1 1 1  -10    1    4 o  102.091   6.2745   60.392   7.2955   41.304   10.166   80.658   10.475   83.186   10.944  117.664   7.8237 -34.47814 13.45332 
1 1 1  -10    1    5 o   64.407   11.138   25.129   7.9127   25.879   11.028   24.333   11.360   64.154   15.245   62.053   15.918 2.100304 22.04101 
1 1 1  -10    1    6 o  123.751   48.362  179.835   99.221   0.0000   0.0000  179.835   99.221  ?   ?   123.751   48.362 0.000000 48.36246 
1 1 1  -10    2    1 o  144.453   4.6407  119.859   7.6719  132.036   10.365  105.106   11.409  151.423   5.9812  134.672   7.4313 16.75093 9.539390 
1 1 1  -10    2    2 o  223.152   3.7726  285.766   9.6346  319.881   13.954  254.681   13.319  235.801   5.1706  210.320   5.5335 25.48064 7.573340 
1 1 1  -10    2    3 o  157.398   4.2471  142.351   7.6506  132.827   10.946  151.448   10.698  151.666   6.3061  162.068   5.7675 -10.40231 8.545827 
1 1 1  -10    2    4 o   72.999   9.0674   31.591   7.4121   56.585   10.530   7.0492   10.435   97.859   9.5232   40.546   15.729 57.31264 18.38701 
1 1 1  -10    2    5 o   86.330   8.0190   43.820   7.8323   38.392   10.925   49.560   11.235   79.267   12.453   90.829   11.035 -11.56204 16.63869 
1 1 1  -10    2    6 f  107.986   8.1664   68.635   10.018   68.599   10.097   70.944   80.231  107.930   8.2364   89.789   39.687 18.14078 40.53297 
1 1 1  -10    3    1 o   27.756   12.510  -3.8417   8.3909 -17.2595   12.304   7.8244   11.473   27.609   13.278   42.754   16.518 -15.14492 21.19311 
1 1 1  -10    3    2 o   57.617   12.460   20.390   7.9767   14.144   12.037   25.281   10.651   49.786   17.283   63.640   14.889 -13.85370 22.81164 
1 1 1  -10    3    3 o   56.143   12.575   19.480   7.8793   14.640   11.675   23.527   10.678   49.927   17.034   61.094   15.304 -11.16644 22.89924 
1 1 1  -10    3    4 o   29.826   12.986  -0.7406   8.3009  -2.0483   11.311   0.7862   12.221   33.751   14.910   37.087   15.951 -3.336334 21.83483 
1 1 1  -10    3    5 o  108.206   6.1542   68.102   7.5896   93.505   9.8434   30.862   11.918  126.623   6.8177   69.429   15.403 57.19380 16.84396 
1 1 1  -10    3    6 o   34.571   14.732   1.6092   10.253   1.6092   10.253   0.0000   0.0000   34.571   14.732  ?   ?  0.000000 14.73247 
1 1 1  -10    4    1 o   27.817   12.546  -3.8198   8.4576 -25.0545   13.148   11.168   11.046   26.105   12.813   45.681   16.491 -19.57604 20.88340 
1 1 1  -10    4    2 o   60.835   11.962   22.696   8.0313   79.741   12.463 -17.8112   10.503  116.271   9.4480   24.192   11.783 92.07849 15.10325 
1 1 1  -10    4    3 o  110.366   6.0974   70.720   7.6717  112.311   10.046   12.529   11.883  139.232   6.3045   47.364   17.103 91.86777 18.22778 
1 1 1  -10    4    4 o   84.596   7.7232   42.154   7.3948   79.213   9.3416 -20.0423   12.102  116.418   7.0446   25.866   12.609 90.55221 14.44355 
1 1 1  -10    4    5 o   21.731   10.780 -22.7329   10.194 -23.3662   10.314   3.9978   67.009   21.741   10.794   68.746   32.468 -47.00464 34.21506 
1 1 1  -10    5    1 o   76.231   10.204   34.795   8.6790  -6.7078   11.935   81.363   12.643   31.834   14.571  117.375   9.4931 -85.54085 17.39035 
1 1 1  -10    5    2 o   18.162   9.1260 -24.5332   8.4201 -38.0666   10.997  -5.3537   13.091   19.348   9.8055   34.197   15.500 -14.84930 18.34080 
1 1 1  -10    5    3 o  122.132   5.0472   86.166   7.0547  117.789   8.5872   20.508   12.373  142.738   5.2567   56.273   17.424 86.46498 18.19973 
1 1 1  -10    5    4 o   30.010   12.826   0.7605   7.8125  -2.4418   9.6792   6.7467   13.234   30.487   13.612   42.238   17.263 -11.75069 21.98369 
1 1 1  -10    5    5 o  132.580   5.6434  102.200   8.5629  103.111   8.6148   27.342   78.079  133.166   5.6527   71.377   34.090 61.78886 34.55596 
1 1 1  -10    6    1 o   67.523   9.5782   27.389   7.1942   72.478   8.8701 -59.2975   12.299  111.402   6.9927  ?   ?  0.000000 6.992662 
1 1 1  -10    6    2 o   68.394   8.7653   27.976   6.7030   30.632   7.8406   20.764   12.921   71.216   9.8866   56.450   17.856 14.76614 20.41005 
1 1 1  -10    6    3 o   48.863   12.396   15.142   6.9433   23.389   8.0266  -9.3736   13.839   61.125   11.902   32.617   15.194 28.50783 19.30100 
1 1 1  -10    6    4 o   22.811   10.885  -9.3013   7.9246 -10.3280   9.5578  -7.0430   14.175   25.311   12.044   33.896   15.647 -8.584885 19.74518 
1 1 1  -10    7    1 o   40.264   14.270   9.2099   8.2332   22.067   10.076 -16.6263   14.283   58.348   15.004   30.240   14.480 28.10814 20.85201 
1 1 1  -10    7    2 o  118.938   5.7497   82.225   7.8264   69.629   9.4068  110.553   14.107  108.572   7.6188  136.059   9.1124 -27.48737 11.87777 
1 1 1   -9  -17    1 o   69.612   14.260   29.277   10.979   29.448   11.031   11.292  113.214   69.814   14.287  105.239   46.799 -35.42551 48.93113 
1 1 1   -9  -17    2 o  141.229   6.0541  114.559   9.7853  114.193   9.8207  165.097  115.351  141.000   6.0859  148.692   53.335 -7.691864 53.68095 
1 1 1   -9  -17    3 f   82.020   11.617   39.776   10.600   39.892   10.670   31.068   92.559   82.127   11.681  102.370   43.960 -20.24266 45.48582 
1 1 1   -9  -16    1 o  202.394   2.7033  234.561   6.2617  202.814   10.208  253.714   7.9287  188.070   4.7425  210.462   3.2918 -22.39195 5.772954 
1 1 1   -9  -16    2 o  144.352   2.6683  119.317   4.4081  120.734   10.042  118.979   4.9061  145.007   6.0509  144.136   2.9742 0.8713531 6.742317 
1 1 1   -9  -16    3 o   66.534   16.915   27.011   12.908   27.011   12.908   0.0000   0.0000   66.534   16.915  ?   ?  0.000000 16.91455 
1 1 1   -9  -16    4 o   93.245   10.060   50.823   10.566   50.505   10.604   94.385  124.089   92.936   10.135  127.898   52.635 -34.96198 53.60147 
1 1 1   -9  -16    5 f   94.316   10.051   52.008   10.682   52.466   10.725  -5.0563  119.683   94.736   10.046  103.425   46.872 -8.689598 47.93650 
1 1 1   -9  -16    6 o   90.960   9.9856   48.429   10.224   48.857   10.269   0.1589  109.046   91.367   9.9834  100.071   45.101 -8.703911 46.19272 
1 1 1   -9  -15    1 o  110.010   3.1872   69.312   4.0127  122.326   8.1283   52.229   4.6141  146.063   4.8625   95.465   4.2233 50.59855 6.440494 
1 1 1   -9  -15    2 o  131.442   3.4433   98.965   5.1797   77.961   89.445   99.036   5.1884  117.888   45.961  131.488   3.4479 -13.60004 46.08977 
1 1 1   -9  -15    3 o  165.740   2.6279  157.288   4.9847  123.179   9.1659  171.612   5.9399  146.521   5.4661  173.107   2.9983 -26.58578 6.234384 
1 1 1   -9  -15    4 o   85.972   5.3870   42.575   5.2735   26.280   9.6645   49.484   6.2930   66.096   13.238   92.647   5.9668 -26.55106 14.52055 
1 1 1   -9  -15    5 o   61.301   8.2938   22.037   5.6692   27.068   10.110   19.728   6.8472   66.995   13.649   57.473   10.807 9.521061 17.40897 
1 1 1   -9  -15    6 o  146.489   5.5826  123.200   9.3592  123.166   9.3989  127.254  101.924  146.466   5.6071  134.431   49.836 12.03568 50.15004 
1 1 1   -9  -15    7 o  109.053   8.8834   69.109   10.991   70.625   11.071 -34.2152   91.398  110.257   8.8482   85.896   39.679 24.36046 40.65322 
1 1 1   -9  -15    8 o   74.289   35.695 -89.6005   88.466   0.0000   0.0000 -89.6005   88.466  ?   ?    74.289   35.695 0.000000 35.69506 
1 1 1   -9  -14    1 o   85.178   5.5548   41.790   5.3853   50.360   10.275   38.545   6.3233   92.967   9.8055   81.645   6.8301 11.32211 11.94984 
1 1 1   -9  -14    2 f  175.381   4.8502  176.340   9.7351  176.340   9.7351   0.0000   0.0000  175.381   4.8502  ?   ?  0.000000 4.850224 
1 1 1   -9  -14    3 o  125.496   6.7102   90.720   9.6025   90.720   9.6025   0.0000   0.0000  125.496   6.7102  ?   ?  0.000000 6.710168 
1 1 1   -9  -14    4 o  262.561   3.5057  394.918   10.534  372.260   15.943  412.475   14.034  254.716   5.4692  268.230   4.5718 -13.51384 7.128359 
1 1 1   -9  -14    5 o   48.194   8.9973   13.819   4.7801   87.352   10.042  -7.7210   5.4353  123.047   7.1623   18.589   8.9096 104.4572 11.43150 
1 1 1   -9  -14    6 o   18.760   8.9181  -6.5675   5.2159   12.754   9.5580 -14.7619   6.2245   47.346   15.396   17.024   8.4410 30.32233 17.55807 
1 1 1   -9  -14    7 o  155.368   3.0582  138.273   5.4378   19.445   11.068  176.079   6.2432   56.755   16.226  175.323   3.1115 -118.5680 16.52182 
1 1 1   -9  -14    8 o   29.851   13.675  -7.0427   10.544  -7.7348   10.623   38.899   86.552   29.578   13.614  100.978   42.912 -71.39993 45.02025 
1 1 1   -9  -14    9 o  116.589   7.4974   78.680   9.9507   77.901   9.9968  162.552  103.746  115.994   7.5721  142.719   50.646 -26.72446 51.20843 
1 1 1   -9  -13    1 o  212.780   4.8655  259.493   11.848  259.493   11.848   0.0000   0.0000  212.780   4.8655  ?   ?  0.000000 4.865522 
1 1 1   -9  -13    2 f   17.543   8.5950 -11.4949   5.8321 -26.6446   10.671  -5.0421   6.9643   21.874   10.880   24.143   11.080 -2.268965 15.52883 
1 1 1   -9  -13    3 o  199.813   2.5590  228.579   5.8518  253.762   11.003  218.646   6.9101  210.415   4.5692  195.401   3.0900 15.01457 5.515968 
1 1 1   -9  -13    4 o   37.132   11.944   7.7814   5.7629   46.514   9.2858 -16.4820   7.3495   89.376   9.2102   18.857   9.3177 70.51846 13.10144 
1 1 1   -9  -13    5 o  143.495   3.2036  117.937   5.2611  121.354   8.2951  115.637   6.8049  145.462   4.9828  142.042   4.1861 3.419983 6.507812 
1 1 1   -9  -13    6 o   93.619   42.696 -23.3196  101.305   0.0000   0.0000 -23.3196  101.305  ?   ?    93.619   42.696 0.000000 42.69638 
1 1 1   -9  -13    7 o  116.844   4.4865   78.293   5.9995   21.889   9.2326  119.517   7.8931   60.084   13.727  144.344   4.7781 -84.26009 14.53487 
1 1 1   -9  -13    8 o   85.949   6.8391   42.769   6.6716   41.571   10.347   43.621   8.7281   83.945   11.038   86.454   8.9511 -2.509644 14.21142 
1 1 1   -9  -13    9 o   70.620   13.885   30.206   10.822   30.349   10.887   18.233   99.611   70.780   13.936   98.931   43.950 -28.15098 46.10640 
1 1 1   -9  -13   10 o   44.751   16.892   9.0772   11.817   8.8284   11.903   26.175   98.667   44.591   16.924   98.896   43.847 -54.30498 46.99988 
1 1 1   -9  -12    1 o  325.314   6.7771  607.233   25.232  607.233   25.232   0.0000   0.0000  325.314   6.7771  ?   ?  0.000000 6.777076 
1 1 1   -9  -12    2 o  111.157   2.5658   70.734   3.2641   72.164   8.1622   70.461   3.5612  111.970   6.3961  110.938   2.8049 1.031944 6.984076 
1 1 1   -9  -12    3 o  226.144   3.1172  292.845   8.0676  269.585   12.085  311.542   10.835  216.870   4.8692  233.196   4.0599 -16.32579 6.339767 
1 1 1   -9  -12    4 o  105.037   3.7149   63.200   4.4657   38.400   8.5233   72.584   5.2429   81.114   9.3529  112.553   4.0702 -31.43839 10.20017 
1 1 1   -9  -12    5 o  134.448   5.0035  103.662   7.6988 -36.0626   84.916  104.820   7.7306   84.283   38.682  135.197   4.9963 -50.91453 39.00361 
1 1 1   -9  -12    6 o  216.363   5.1270  268.554   12.695  268.554   12.695   0.0000   0.0000  216.363   5.1270  ?   ?  0.000000 5.126996 
1 1 1   -9  -12    7 o   24.481   11.118  -3.9827   6.7782 -31.4079   10.457   15.888   8.9013   20.193   10.150   51.416   14.500 -31.22268 17.69935 
1 1 1   -9  -12    8 o   36.412   12.933   6.7275   6.7663   13.900   10.748   2.0185   8.7087   49.493   16.338   33.627   13.902 15.86587 21.45180 
1 1 1   -9  -12    9 o  220.429   4.8761  278.896   12.301   0.0000   0.0000  278.896   12.301  ?   ?   220.429   4.8761 0.000000 4.876103 
1 1 1   -9  -12   10 o  150.197   6.3860  129.857   10.977  129.935   11.046  123.647   98.120  150.237   6.4246  126.973   48.496 23.26409 48.91983 
1 1 1   -9  -11    1 o  371.795   7.6458  793.402   32.533  793.402   32.533   0.0000   0.0000  371.795   7.6458  ?   ?  0.000000 7.645768 
1 1 1   -9  -11    2 o  139.521   2.8658  111.443   4.5760   67.275   7.8314  134.342   5.6388  108.118   6.3571  153.177   3.2166 -45.05949 7.124539 
1 1 1   -9  -11    3 o  140.348   4.5152  112.862   7.2523  112.405   7.2683  216.300  109.381  140.063   4.5343  176.955   51.134 -36.89191 51.33432 
1 1 1   -9  -11    4 o  183.971   3.7042  193.863   7.7989   92.683   90.839  194.615   7.8278  125.436   46.939  184.326   3.7107 -58.89017 47.08582 
1 1 1   -9  -11    5 o  121.544   4.1179   84.652   5.7280   64.206   8.7069  100.252   7.6056  105.452   7.2588  132.225   5.0260 -26.77318 8.829000 
1 1 1   -9  -11    6 o  154.502   3.6888  136.768   6.5226   85.457   9.4805  182.885   8.9878  121.752   6.8315  178.613   4.3968 -56.86175 8.124156 
1 1 1   -9  -11    7 o  222.982   5.2585  285.342   13.419  285.342   13.419   0.0000   0.0000  222.982   5.2585  ?   ?  0.000000 5.258509 
1 1 1   -9  -11    8 o  104.257   5.3697   62.573   6.3853   78.526   10.566   53.395   8.0142  116.444   7.9767   96.018   7.3488 20.42596 10.84588 
1 1 1   -9  -11    9 o  130.702   4.2305   97.983   6.3281  100.430   10.682   96.659   7.8547  131.857   7.1049  129.732   5.2904 2.125748 8.858228 
1 1 1   -9  -11   10 o  123.476   7.0132   88.152   9.8696   88.744   9.9266   37.067   92.230  123.888   7.0302   99.626   43.332 24.26254 43.89831 
1 1 1   -9  -11   11 o  153.155   5.4630  134.897   9.5755  136.383   9.6366   18.869   85.160  153.995   5.4679   91.060   40.535 62.93546 40.90248 
1 1 1   -9  -10    1 o   87.771   4.9433   44.273   4.9453   57.250   8.7806   38.244   5.9847   99.585   7.7656   81.416   6.4765 18.16881 10.11188 
1 1 1   -9  -10    2 o   62.168   7.3305   22.482   5.1152   41.783   7.8384   8.1658   6.7509   84.917   8.1662   38.759   12.954 46.15754 15.31357 
1 1 1   -9  -10    3 o  267.602   4.0820  410.173   12.502  130.118  106.746  414.068   12.588  144.126   51.348  268.869   4.0910 -124.7428 51.51099 
1 1 1   -9  -10    4 o  133.228   3.8545  101.670   5.8771   72.242   8.2857  131.465   8.3374  112.016   6.4911  151.455   4.8100 -39.43963 8.079056 
1 1 1   -9  -10    5 o  256.119   3.5021  375.721   10.265  307.555   14.106  452.449   14.966  231.579   5.3226  280.954   4.6546 -49.37488 7.070688 
1 1 1   -9  -10    6 f  101.547   5.2868   59.314   6.1229   54.185   9.6318   62.793   7.9319   96.581   8.8110  104.334   6.6778 -7.753403 11.05564 
1 1 1   -9  -10    7 o  238.193   3.3012  325.025   8.9992  359.512   14.078  301.194   11.702  250.340   4.9136  229.188   4.4616 21.15224 6.636959 
1 1 1   -9  -10    8 o  158.199   5.7966  143.779   10.495  142.354   10.531  347.432  125.909  157.407   5.8461  211.255   52.345 -53.84743 52.67075 
1 1 1   -9  -10    9 o  209.778   3.4759  252.223   8.3449  240.708   11.165  266.795   12.561  204.789   4.7639  215.554   5.0916 -10.76578 6.972759 
1 1 1   -9  -10   10 f  153.423   4.0023  135.019   7.0275  164.125   9.6698  102.439   10.231  169.040   4.9984  133.177   6.7342 35.86263 8.386528 
1 1 1   -9  -10   11 o  254.650   4.9573  372.642   14.447  376.639   14.586  165.493  105.001  256.007   4.9784  136.775   50.607 119.2319 50.85096 
1 1 1   -9   -9    1 o   79.766   6.5247   36.717   5.9042   92.393   85.028   36.447   5.9185  128.046   45.806   79.466   6.5666 48.58069 46.27400 
1 1 1   -9   -9    2 o  157.530   3.6915  142.094   6.6553   43.114   91.010  142.626   6.6732  111.497   45.386  157.825   3.6945 -46.32786 45.53613 
1 1 1   -9   -9    3 o  352.706   4.6066  712.673   18.595  628.249   25.595  807.036   27.060  330.940   6.7579  375.145   6.3027 -44.20502 9.240851 
1 1 1   -9   -9    4 o  210.088   2.9862  252.704   7.1800  232.365   10.998  267.812   9.4787  201.369   4.7722  216.238   3.8302 -14.86917 6.119159 
1 1 1   -9   -9    5 o  239.451   3.5564  328.402   9.7459  316.633   14.528  338.031   13.141  234.978   5.4024  242.849   4.7283 -7.871140 7.179347 
1 1 1   -9   -9    6 o  100.695   4.6372   58.130   5.3439   87.771   9.6301   44.941   6.4238  123.409   6.8452   88.233   6.4052 35.17615 9.374619 
1 1 1   -9   -9    7 o  255.284   4.2889  373.621   12.531  354.914   16.718  397.603   18.929  248.606   5.8759  263.066   6.2874 -14.45964 8.605643 
1 1 1   -9   -9    8 o  138.269   4.0527  109.615   6.4130   87.922   8.1846  144.112   10.321  123.709   5.7810  158.389   5.6940 -34.68077 8.114216 
1 1 1   -9   -9    9 o  150.287   5.1919  129.722   8.9299  129.994   8.9655   95.670  100.317  150.442   5.2072  119.095   47.945 31.34747 48.22737 
1 1 1   -9   -9   10 o  126.571   5.1007   92.044   7.3885  100.166   10.781   84.849   10.146  131.585   7.1860  121.042   7.3592 10.54226 10.28575 
1 1 1   -9   -9   11 o  118.715   8.1023   81.957   10.942   82.736   11.017   25.499   93.827  119.275   8.1194   94.333   42.229 24.94164 43.00265 
1 1 1   -9   -8    1 o  292.210   45.430  537.463  146.992   0.0000   0.0000  537.463  146.992  ?   ?   292.210   45.430 0.000000 45.43007 
1 1 1   -9   -8    2 f  275.279   3.6392  433.880   11.465  377.967   15.982  493.160   16.456  256.838   5.4373  293.413   4.9007 -36.57516 7.319883 
1 1 1   -9   -8    3 f  339.679   7.4307  662.107   28.887  819.962  179.836  657.926   29.267  358.717   44.781  338.589   7.5527 20.12814 45.41304 
1 1 1   -9   -8    4 o   19.612   9.4928 -10.7657   6.5399   8.6824   10.263 -24.0600   8.4857   43.162   15.847   18.654   9.3432 24.50820 18.39644 
1 1 1   -9   -8    5 o  124.589   5.9357   89.046   8.4634   88.940   8.4936  103.893  100.457  124.513   5.9605  131.520   49.333 -7.007217 49.69204 
1 1 1   -9   -8    6 o  122.061   4.6326   85.412   6.4715   72.497   9.5943   96.193   8.7658  112.038   7.5263  129.461   5.9164 -17.42279 9.573324 
1 1 1   -9   -8    7 o  128.864   3.9409   95.175   5.8120  116.613   7.8278   68.837   8.6762  142.587   4.7969  109.189   6.9796 33.39751 8.469070 
1 1 1   -9   -8    8 o  145.502   4.0502  121.387   6.7444  124.218   9.0721  117.889   10.084  147.076   5.3897  143.204   6.1529 3.872391 8.179678 
1 1 1   -9   -8    9 o   47.787   12.996   13.820   7.2956   8.8648   9.8273   19.905   10.889   42.487   15.521   57.106   16.014 -14.61927 22.30123 
1 1 1   -9   -8   10 o  149.043   5.9872  127.859   10.213  128.363   10.257   69.983  109.819  149.335   6.0016  109.892   47.539 39.44352 47.91660 
1 1 1   -9   -8   11 o  204.478   5.1535  240.452   12.060  242.633   12.140   76.154  105.356  205.402   5.1643  107.719   46.581 97.68259 46.86673 
1 1 1   -9   -7    1 o  244.941   3.2574  343.453   9.1313  298.091   12.824  390.108   13.005  228.134   4.9117  261.006   4.3538 -32.87224 6.563550 
1 1 1   -9   -7    2 o  245.151   4.9420  344.261   13.866  344.030   13.959  361.357  120.068  245.067   4.9770  237.726   45.793 7.340958 46.06263 
1 1 1   -9   -7    3 o  366.220   8.6712  770.300   36.343  1233.95  233.370  758.776   36.792  439.189   47.169  363.443   8.8453 75.74680 47.99084 
1 1 1   -9   -7    4 o  214.990   3.2310  264.648   7.9496  278.825   11.366  251.072   11.123  220.610   4.5019  209.335   4.6426 11.27470 6.466952 
1 1 1   -9   -7    5 o  205.902   3.2621  242.779   7.6871  240.300   10.776  245.347   10.969  204.773   4.5982  206.910   4.6322 -2.136841 6.526883 
1 1 1   -9   -7    6 o  223.378   3.1475  285.770   8.0465  272.761   11.013  300.665   11.785  218.146   4.4114  229.026   4.4961 -10.87944 6.298836 
1 1 1   -9   -7    7 o  158.668   3.2986  144.224   5.9899  121.792   7.7712  177.056   9.4017  145.726   4.6596  175.703   4.6755 -29.97688 6.600946 
1 1 1   -9   -7    8 o  204.906   3.5863  240.644   8.4101  242.410   11.485  238.602   12.349  205.516   4.8830  203.843   5.2936 1.673477 7.201785 
1 1 1   -9   -7    9 o  128.819   4.5538   95.250   6.7136   83.376   9.1065  109.387   9.9365  120.134   6.6494  137.855   6.2981 -17.72141 9.158680 
1 1 1   -9   -7   10 o  276.730   3.8798  439.353   12.287  446.524   17.612  432.553   17.151  278.607   5.5235  274.229   5.4650 4.377899 7.770096 
1 1 1   -9   -7   11 o  109.840   45.544   92.783   93.865   0.0000   0.0000   92.783   93.865  ?   ?   109.840   45.544 0.000000 45.54368 
1 1 1   -9   -6    1 o  321.264   4.8752  591.136   17.925  675.484   26.419  519.187   24.400  343.279   6.7247  300.926   7.0849 42.35254 9.768153 
1 1 1   -9   -6    2 o  325.336   6.8433  606.878   25.480  605.582   25.832  653.486  154.904  324.979   6.9454  323.309   42.926 1.669708 43.48408 
1 1 1   -9   -6    3 o  433.426   6.6446  1077.31   32.960  1099.43   47.288  1056.41   45.964  437.370   9.4472  428.744   9.3675 8.626221 13.30414 
1 1 1   -9   -6    4 o  399.135   7.6160  914.701   34.789  685.450  182.524  923.344   35.439  319.849   51.620  400.998   7.7222 -81.14825 52.19477 
1 1 1   -9   -6    5 o  128.218   3.7283   94.165   5.4710  107.199   7.4668   79.057   8.0391  136.761   4.7706  117.238   6.0118 19.52293 7.674633 
1 1 1   -9   -6    6 o   89.025   6.1035   45.710   6.1810   47.490   8.5034   43.715   9.0003   90.456   8.3069   86.607   9.2223 3.848770 12.41191 
1 1 1   -9   -6    7 o  294.463   4.3283  497.162   14.586  489.492   20.502  505.023   20.757  291.888   6.1374  296.486   6.1172 -4.598297 8.665319 
1 1 1   -9   -6    8 o  182.583   3.3419  191.039   6.9832  202.033   9.9097  180.195   9.8421  187.640   4.6146  177.182   4.8537 10.45729 6.697224 
1 1 1   -9   -6    9 o  177.047   3.5364  179.721   7.1655  206.894   10.074  151.892   10.194  189.827   4.6370  162.540   5.4803 27.28661 7.178836 
1 1 1   -9   -6   10 o  250.383   3.6543  359.628   10.472  334.367   14.637  386.114   14.988  241.100   5.3046  259.148   5.0534 -18.04800 7.326354 
1 1 1   -9   -6   11 o   50.067   16.815   14.598   11.374   15.059   11.549  -0.2522   65.544   50.706   16.944   76.092   34.563 -25.38566 38.49322 
1 1 1   -9   -5    1 f  544.964   11.434  1708.13   71.315  1715.60   73.386  1581.45  302.286  546.078   11.743  496.113   54.118 49.96512 55.37737 
1 1 1   -9   -5    2 f  528.552   8.4821  1603.65   51.308  1582.15   72.400  1625.34   72.722  524.154   12.069  531.292   11.960 -7.137756 16.99161 
1 1 1   -9   -5    3 f  363.201   7.2193  756.831   30.008  759.377   30.529  684.032  163.241  363.796   7.3325  327.579   44.710 36.21759 45.30753 
1 1 1   -9   -5    4 o  771.336   18.061  3471.04  159.438  3741.57  642.617  3453.30  164.584  676.604   84.855  768.827   18.705 -92.22382 86.89243 
1 1 1   -9   -5    5 o   55.655   10.043   18.393   6.1614   20.372   8.4919   16.193   8.9535   58.180   13.073   52.040   14.496 6.139721 19.51960 
1 1 1   -9   -5    6 o   97.534   5.3864   54.743   5.9892   43.040   8.5413   66.063   8.4004   85.987   8.8036  106.999   6.8967 -21.01206 11.18334 
1 1 1   -9   -5    7 o  342.827   5.1508  674.540   20.209  714.998   28.932  635.995   28.240  352.468   7.1724  332.357   7.4244 20.11063 10.32307 
1 1 1   -9   -5    8 o  123.311   4.6159   87.267   6.5141   70.999   9.6048  101.123   8.8643  110.688   7.6287  132.623   5.8402 -21.93539 9.607549 
1 1 1   -9   -5    9 o  161.177   3.8236  149.018   7.0529  126.136   9.5903  175.972   10.409  148.070   5.6593  174.965   5.1981 -26.89513 7.684265 
1 1 1   -9   -5   10 o  192.314   3.5891  212.184   7.8994  223.903   11.345  201.156   11.006  197.310   5.0241  186.996   5.1426 10.31363 7.189408 
1 1 1   -9   -5   11 o  118.842   8.3355   82.517   11.265   82.123   11.372  103.240   82.452  118.526   8.4385  109.518   43.683 9.008476 44.49089 
1 1 1   -9   -4    1 f  573.613   8.8962  1888.90   58.401  1785.54   81.815  1996.27   83.390  556.727   12.841  588.804   12.375 -32.07678 17.83334 
1 1 1   -9   -4    2 f  391.476   5.4508  878.154   24.421  781.722   33.620  985.867   35.532  369.072   7.9595  414.540   7.4896 -45.46805 10.92921 
1 1 1   -9   -4    3 f  100.817   5.6869   58.446   6.5348   58.234   6.5538   94.890   85.923  100.631   5.7142  127.861   46.014 -27.23022 46.36718 
1 1 1   -9   -4    4 o  236.391   3.5514  320.019   9.6078  334.837   13.695  305.659   13.482  241.711   4.9508  230.929   5.1013 10.78242 7.108737 
1 1 1   -9   -4    5 o  419.929   6.5056  1012.37   31.265  1006.40   44.117  1018.39   44.315  418.001   9.2222  420.488   9.2086 -2.487274 13.03257 
1 1 1   -9   -4    6 o  365.255   7.9282  768.023   33.141   0.0000   0.0000  768.023   33.141  ?   ?   365.255   7.9282 0.000000 7.928198 
1 1 1   -9   -4    7 o  211.954   3.4228  257.434   8.3028  261.448   12.206  253.976   11.327  213.431   4.9969  210.395   4.7043 3.036285 6.862915 
1 1 1   -9   -4    8 o  144.091   3.9970  119.090   6.5912  111.124   9.2222  127.408   9.4238  139.005   5.7970  148.876   5.5310 -9.870377 8.012298 
1 1 1   -9   -4    9 o   18.524   9.1886 -17.4590   7.4064 -50.7272   10.839   11.674   10.143  ?   ?    45.934   15.870 0.000000 15.86994 
1 1 1   -9   -4   10 o  113.631   5.7915   74.620   7.5066   31.587   11.419  107.366   9.9613   71.522   14.448  136.368   6.3828 -64.84543 15.79519 
1 1 1   -9   -4   11 o  121.966   8.2772   87.007   11.485   88.068   11.611   38.797   78.275  122.698   8.3178   87.616   38.940 35.08141 39.81842 
1 1 1   -9   -3    1 o  326.009   4.5198  608.713   16.863  575.071   23.414  644.975   24.308  316.725   6.4594  335.435   6.3321 -18.71017 9.045369 
1 1 1   -9   -3    2 o   69.244   6.7204   27.755   5.2586   12.474   7.0269   47.206   7.9280   45.873   12.864   90.365   7.7406 -44.49249 15.01362 
1 1 1   -9   -3    3 o  276.882   5.8623  439.548   18.576  437.734   18.744  539.621  139.221  276.304   5.9275  289.869   43.293 -13.56454 43.69731 
1 1 1   -9   -3    4 o  262.260   3.4420  393.897   10.331  391.253   14.317  396.770   14.923  261.279   4.7878  263.100   4.9560 -1.821075 6.890986 
1 1 1   -9   -3    5 o  299.935   4.6007  515.698   15.792  499.773   22.020  532.568   22.662  295.003   6.5221  304.531   6.5024 -9.528473 9.209663 
1 1 1   -9   -3    6 o  154.723   3.6235  137.176   6.4163  140.061   9.1388  134.370   9.0106  156.236   5.1111  153.026   5.1450 3.209656 7.252220 
1 1 1   -9   -3    7 o  199.091   3.3554  227.153   7.6454  185.039   10.556  273.627   11.089  179.511   5.1380  218.389   4.4366 -38.87802 6.788363 
1 1 1   -9   -3    8 o   57.944   10.884   20.192   6.9524   23.967   10.186   16.900   9.5131   62.452   14.525   52.676   15.037 9.776138 20.90698 
1 1 1   -9   -3    9 o  199.579   3.8037  228.596   8.6880  255.739   13.019  206.805   11.665  210.784   5.3969  189.552   5.3774 21.23189 7.618622 
1 1 1   -9   -3   10 o  153.449   4.3591  135.364   7.6551  142.994   11.619  129.512   10.176  157.281   6.4549  149.800   5.9357 7.481369 8.769138 
1 1 1   -9   -3   11 o  107.470   10.680   68.860   12.962   70.684   13.162   10.073   74.705  108.890   10.700   78.081   36.000 30.80930 37.55603 
1 1 1   -9   -2    1 o  536.772   8.2939  1654.10   50.950  1640.44   72.015  1667.80   72.095  533.664   11.791  538.122   11.706 -4.457520 16.61541 
1 1 1   -9   -2    2 o  253.289   3.4747  367.353   10.072  387.011   14.338  348.203   14.152  259.900   4.8206  246.512   5.0163 13.38774 6.957098 
1 1 1   -9   -2    3 o  556.144   12.350  1786.82   78.603  1775.27   80.525  2020.10  361.958  554.195   12.696  535.380   60.113 18.81506 61.43919 
1 1 1   -9   -2    4 o  422.743   6.1770  1025.60   29.885  1047.27   42.051  1003.49   42.480  426.603   8.6130  417.514   8.8902 9.089081 12.37815 
1 1 1   -9   -2    5 o  212.249   3.4652  258.075   8.4173  220.987   11.436  301.912   12.434  196.278   5.0912  229.456   4.7347 -33.17824 6.952584 
1 1 1   -9   -2    6 o  271.673   3.9527  423.117   12.290  381.083   17.006  469.060   17.779  257.559   5.7695  285.809   5.4355 -28.25043 7.926655 
1 1 1   -9   -2    7 o  149.337   4.1435  127.941   7.0817  163.387   10.776  100.994   9.3956  168.586   5.5851  132.474   6.1972 36.11258 8.342553 
1 1 1   -9   -2    8 o   25.482   11.684  -5.1931   7.7220  -7.9770   10.759  -2.2354   11.090   29.489   13.619   33.735   14.840 -4.246027 20.14207 
1 1 1   -9   -2    9 o   92.717   7.4300   50.116   7.8178   57.329   11.488   43.895   10.669   98.396   10.357   85.727   11.138 12.66838 15.20928 
1 1 1   -9   -2   10 o   91.383   7.8150   48.922   8.0947   65.718   12.770   37.640   10.466  105.010   10.779   78.781   11.986 26.22847 16.11975 
1 1 1   -9   -2   11 o  151.908   7.3005  134.330   12.692  134.040   12.811  149.720   93.248  151.716   7.3784  112.806   45.932 38.90987 46.52111 
1 1 1   -9   -1    1 o  322.459   4.6682  595.685   17.227  629.208   24.449  562.627   24.279  331.235   6.4494  313.185   6.7738 18.05054 9.352991 
1 1 1   -9   -1    2 f  487.191   7.3982  1362.69   41.250  1349.42   58.094  1376.19   58.581  484.009   10.488  488.791   10.472 -4.782471 14.82090 
1 1 1   -9   -1    3 f  568.827   11.968  1870.47   77.908  1870.47   77.908   0.0000   0.0000  568.827   11.968  ?   ?  0.000000 11.96752 
1 1 1   -9   -1    4 o  239.667   3.4384  329.026   9.4310  371.225   13.554  289.422   13.131  254.464   4.6543  224.641   5.1074 29.82219 6.909995 
1 1 1   -9   -1    5 o  373.127   5.7668  799.524   24.626  736.006   34.278  867.279   35.402  357.292   8.3828  387.987   7.9729 -30.69495 11.56882 
1 1 1   -9   -1    6 o  420.922   6.3784  1019.41   30.726  1095.04   44.235  948.891   42.712  435.144   8.8826  404.903   9.2173 30.24094 12.80071 
1 1 1   -9   -1    7 o  433.977   6.4676  1085.37   32.123  1074.08   45.429  1096.66   45.427  430.143   9.2283  434.705   9.1311 -4.562775 12.98226 
1 1 1   -9   -1    8 o  141.512   4.3898  115.059   7.1095  104.027   9.6486  128.163   10.516  134.274   6.2788  149.061   6.1644 -14.78687 8.799033 
1 1 1   -9   -1    9 o  142.378   4.8289  116.701   7.8684  166.266   11.359   70.980   10.910  169.707   5.8485  109.963   8.7411 59.74368 10.51721 
1 1 1   -9   -1   10 o  133.019   5.8150  102.316   8.8523  153.860   13.491   63.342   11.731  162.650   7.2475  103.154   10.065 59.49670 12.40291 
1 1 1   -9   -1   11 o  140.615   7.4301  115.753   11.915  115.753   11.915   0.0000   0.0000  140.615   7.4301  ?   ?  0.000000 7.430088 
1 1 1   -9    0    1 o  290.115   4.0858  482.106   13.566  464.805   18.836  500.750   19.554  284.719   5.7806  295.523   5.7816 -10.80399 8.175721 
1 1 1   -9    0    2 o  191.831   2.9372  210.702   6.4484  203.924   8.9842  217.904   9.2609  188.664   4.1610  195.024   4.1492 -6.360397 5.876182 
1 1 1   -9    0    3 o  220.014   4.7730  277.519   12.018  276.310   12.112  354.754   96.802  219.530   4.8208  233.786   37.443 -14.25655 37.75249 
1 1 1   -9    0    4 o  245.072   3.6960  344.158   10.366  361.017   14.693  327.447   14.628  250.843   5.1180  238.866   5.3509 11.97664 7.404513 
1 1 1   -9    0    5 o  213.520   3.4839  261.283   8.5135  217.568   11.493  314.426   12.673  194.664   5.1590  234.079   4.7305 -39.41504 6.999477 
1 1 1   -9    0    6 o  145.531   4.1758  121.527   6.9549   85.381   9.6900  159.934   9.9883  121.483   6.9993  166.820   5.2317 -45.33686 8.738465 
1 1 1   -9    0    7 o  139.547   4.7857  111.938   7.6430  110.081   11.651  113.341   10.126  137.756   7.4176  140.185   6.3118 -2.428894 9.739552 
1 1 1   -9    0    8 o  176.981   4.3304  180.058   8.7710  202.178   12.547  158.919   12.266  187.182   5.8571  165.803   6.4641 21.37958 8.722954 
1 1 1   -9    0    9 o  111.617   6.0995   72.290   7.7620  109.514   10.939   34.541   11.016  137.171   6.9913   74.761   13.365 62.41013 15.08346 
1 1 1   -9    0   10 o  152.960   7.1809  136.346   12.571  136.601   12.714  125.204   84.042  153.073   7.2572  104.254   43.150 48.81937 43.75627 
1 1 1   -9    1    1 o  227.722   3.3428  296.975   8.7119  307.131   12.206  286.430   12.438  231.501   4.6070  223.545   4.8619 7.956604 6.697944 
1 1 1   -9    1    2 o  197.664   3.3071  223.777   7.4811  199.812   10.692  246.759   10.471  186.671   5.0050  207.493   4.4095 -20.82184 6.670297 
1 1 1   -9    1    3 o  183.003   5.0981  192.137   10.677  191.160   10.752  261.632   90.692  182.533   5.1471  194.883   41.908 -12.35094 42.22274 
1 1 1   -9    1    4 o  224.404   4.9782  289.029   12.785  176.669  143.964  289.922   12.836  146.762   57.979  224.749   4.9903 -77.98666 58.19314 
1 1 1   -9    1    5 o  227.656   5.2667  297.816   13.722  297.816   13.722   0.0000   0.0000  227.656   5.2667  ?   ?  0.000000 5.266703 
1 1 1   -9    1    6 f  119.251   5.6757   81.871   7.7460  121.398   11.365   47.582   10.585  145.012   6.8482   89.681   10.513 55.33065 12.54674 
1 1 1   -9    1    7 o   33.610   13.527   3.4736   7.9834  -4.8417   12.144   9.8019   10.594   33.473   15.072   43.821   16.099 -10.34778 22.05291 
1 1 1   -9    1    8 o   70.334   10.248   29.711   8.0063   58.203   11.892   6.0928   10.828   98.719   10.697   39.900   15.857 58.81833 19.12774 
1 1 1   -9    1    9 o   23.506   11.335 -13.0821   9.1091  -2.2849   13.766 -21.4933   12.150   36.858   16.358   25.467   12.462 11.39088 20.56410 
1 1 1   -9    1   10 f   89.965   11.342   49.407   11.418   50.594   11.563   3.1506   72.201   91.051   11.343   70.073   33.273 20.97881 35.15318 
1 1 1   -9    2    1 o  154.854   3.4713  137.361   6.1520  180.677   9.6473  107.674   7.9866  177.520   4.7485  137.021   5.0930 40.49850 6.963305 
1 1 1   -9    2    2 o   91.466   5.9253   48.243   6.1691   31.117   8.8738   64.262   8.5824   72.499   11.044  105.460   7.1532 -32.96065 13.15814 
1 1 1   -9    2    3 o  161.471   5.8295  149.815   10.773  150.206   10.875  129.344   78.684  161.676   5.8774  133.383   44.213 28.29237 44.60187 
1 1 1   -9    2    4 o  160.088   6.6037  147.609   12.099   49.060  140.128  148.349   12.144  112.616   50.906  160.488   6.6119 -47.87190 51.33368 
1 1 1   -9    2    5 o  104.900   6.3148   63.657   7.5458   98.774   11.206   34.526   10.207  130.487   7.5361   75.769   12.183 54.71796 14.32564 
1 1 1   -9    2    6 o  134.162   7.7281  104.735   11.816  104.735   11.816   0.0000   0.0000  134.162   7.7281  ?   ?  0.000000 7.728096 
1 1 1   -9    2    7 o  136.864   5.1445  107.984   8.0580  189.924   12.380   47.745   10.614  181.278   5.9671   89.387   10.581 91.89124 12.14772 
1 1 1   -9    2    8 o  104.989   6.4291   64.193   7.6877   79.680   10.320   44.884   11.523  116.562   7.7811   85.749   12.077 30.81301 14.36628 
1 1 1   -9    2    9 o   42.168   14.619   10.414   8.6111   16.936   11.932   3.3253   12.440   51.707   17.221   38.782   16.364 12.92463 23.75542 
1 1 1   -9    3    1 o  316.735   4.7891  575.478   17.360  624.561   25.252  531.494   23.904  329.580   6.6949  303.996   6.8709 25.58435 9.593251 
1 1 1   -9    3    2 o   87.408   7.7994   44.398   7.7201   67.726   11.083   22.411   10.760  107.862   9.0624   60.529   15.473 47.33255 17.93155 
1 1 1   -9    3    3 o  127.074   7.2223   93.433   10.460   94.066   10.568   63.018   73.302  127.495   7.2730  102.266   41.050 25.22836 41.68924 
1 1 1   -9    3    4 o   26.785   12.829 -15.0174   11.227   61.436  123.918 -15.6502   11.274  107.100   48.191   26.593   12.768 80.50718 49.85409 
1 1 1   -9    3    5 o   76.443   9.9628   34.728   8.5088   33.381   12.107   36.043   11.960   73.354   14.930   76.556   14.173 -3.201996 20.58597 
1 1 1   -9    3    6 o  103.607   10.110   63.715   11.835   0.0000   0.0000   63.715   11.835  ?   ?   103.607   10.110 0.000000 10.10983 
1 1 1   -9    3    7 o   65.967   31.137 -15.3045   61.467   0.0000   0.0000 -15.3045   61.467  ?   ?    65.967   31.137 0.000000 31.13709 
1 1 1   -9    3    8 o   81.393   8.4895   39.396   7.7917   82.073   10.721  -8.3846   11.344  117.998   7.9858   29.591   13.775 88.40694 15.92274 
1 1 1   -9    3    9 o  131.938   7.0050  102.224   10.539  102.928   10.624   58.724   83.530  132.376   7.0381   78.530   36.825 53.84689 37.49158 
1 1 1   -9    4    1 o   84.740   8.1624   41.838   7.8181   96.187   11.281  -8.3948   10.845  128.908   7.6813   29.543   13.654 99.36473 15.66665 
1 1 1   -9    4    2 f   25.122   11.663  -6.7810   8.0444 -13.8336   11.768  -0.5947   11.022   28.306   13.438   34.939   15.087 -6.632946 20.20454 
1 1 1   -9    4    3 o   45.469   14.478   12.178   8.4842   18.286   12.669   7.2110   11.424   55.156   17.706   42.173   16.430 12.98308 24.15456 
1 1 1   -9    4    4 o   94.541   7.1577   52.043   7.6870   20.793   10.234   92.502   11.644   57.688   15.264  125.924   8.1234 -68.23569 17.29088 
1 1 1   -9    4    5 o   18.176   9.0990 -21.8329   7.9964   0.2407   10.707 -49.6744   12.025   34.621   14.911  ?   ?  0.000000 14.91054 
1 1 1   -9    4    6 o  133.695   4.7401  103.065   7.2527  138.615   9.5526   54.682   11.144  154.876   5.3894   95.527   10.360 59.34855 11.67758 
1 1 1   -9    4    7 o   94.672   7.1693   52.638   7.7102   58.595   10.238   44.833   11.719   99.151   9.1247   85.182   12.384 13.96899 15.38253 
1 1 1   -9    4    8 o   70.672   34.145   11.585   83.661   0.0000   0.0000   11.585   83.661  ?   ?    70.672   34.145 0.000000 34.14523 
1 1 1   -9    4    9 o   41.516   16.737   7.9673   12.243   7.9673   12.243   0.0000   0.0000   41.516   16.737  ?   ?  0.000000 16.73673 
1 1 1   -9    5    1 o  173.033   5.8041  172.348   11.494  172.348   11.494   0.0000   0.0000  173.033   5.8041  ?   ?  0.000000 5.804123 
1 1 1   -9    5    2 f   53.070   15.812   17.255   10.323   18.171   10.460 -17.1512   64.097   54.317   15.846   71.671   33.150 -17.35415 36.74261 
1 1 1   -9    5    3 o   23.310   11.704 -38.9732   13.714   3.5407  112.814 -39.6109   13.817   88.925   42.038   23.319   11.713 65.60678 43.63919 
1 1 1   -9    5    4 o  111.799   9.1299   73.716   11.580   0.0000   0.0000   73.716   11.580  ?   ?   111.799   9.1299 0.000000 9.129889 
1 1 1   -9    5    5 o  108.020   5.5670   67.665   6.8587   99.238   8.6881   15.445   11.173  130.924   5.7984   50.100   16.664 80.82428 17.64362 
1 1 1   -9    5    6 o   70.121   11.232   30.216   8.7092   4.3148   12.745   52.904   11.929   39.868   16.677   93.084   11.438 -53.21638 20.22266 
1 1 1   -9    5    7 o  101.799   7.3618   61.156   8.5190   74.003   11.893   47.620   12.208  110.979   9.4543   87.233   12.593 23.74655 15.74697 
1 1 1   -9    5    8 o  136.605   6.7667  109.614   10.579  111.018   10.657   15.074   87.449  137.474   6.7737   67.399   33.074 70.07464 33.76057 
1 1 1   -9    6    1 o  214.229   4.2577  263.699   10.439  263.699   10.439   0.0000   0.0000  214.229   4.2577  ?   ?  0.000000 4.257672 
1 1 1   -9    6    2 o   69.547   9.0042   28.706   6.9985   16.035   8.2605   60.935   13.174   50.810   13.834  100.814   11.632 -50.00461 18.07382 
1 1 1   -9    6    3 o   19.540   9.6567 -17.1479   7.9061 -28.6068   10.184   0.2322   12.542   20.198   10.134   37.097   16.057 -16.89912 18.98732 
1 1 1   -9    6    4 o  ?   ?  -34.2469   9.0206 -46.8716   12.839 -21.9399   12.677   20.366   10.350   26.104   12.764 -5.738102 16.43266 
1 1 1   -9    6    5 o   34.461   14.316   3.0489   9.3004   35.412   14.003 -22.4930   12.440   73.030   17.062   25.417   12.473 47.61276 21.13522 
1 1 1   -9    6    6 o   47.219   14.782   14.327   8.8784 -12.4882   12.691   40.027   12.425   29.383   13.951   78.819   14.300 -49.43666 19.97859 
1 1 1   -9    6    7 o   63.548   12.413   25.866   8.7042  -0.0350   11.532   60.159   13.269   34.325   15.116   97.841   12.109 -63.51584 19.36750 
1 1 1   -9    6    8 o   49.181   16.586   16.628   11.067   16.628   11.067   0.0000   0.0000   49.181   16.586  ?   ?  0.000000 16.58571 
1 1 1   -9    7    1 o   75.204   12.294   34.524   10.215   34.281   10.308   47.861   76.291   74.870   12.469   87.609   38.713 -12.73872 40.67173 
1 1 1   -9    7    2 o   30.222   14.287 -12.9450   13.031 -34.6161  102.053 -12.5858   13.139   75.430   36.737   30.548   14.412 44.88231 39.46304 
1 1 1   -9    7    3 o   53.742   13.941   18.400   8.6472  -6.6789   11.578   50.036   13.004   30.962   14.237   89.884   13.020 -58.92218 19.29329 
1 1 1   -9    7    4 o   54.096   13.814   18.820   8.5823 -34.8674   11.805   79.000   12.499   21.106   10.631  114.815   9.5999 -93.70959 14.32418 
1 1 1   -9    7    5 f  ?   ?  -33.9277   8.9688 -21.1329   12.374 -48.0869   13.017   25.561   12.522   20.215   10.287 5.346018 16.20616 
1 1 1   -9    7    6 o   56.117   12.731   20.442   7.9884   31.833   10.583   5.3540   12.180   69.792   13.738   39.046   16.316 30.74671 21.32916 
1 1 1   -9    7    7 o   66.963   15.214   30.806   11.394   32.481   11.488 -70.2433   89.228   68.986   14.980   55.121   27.935 13.86419 31.69832 
1 1 1   -9    8    1 o  141.020   7.1978  116.194   11.578  115.567   11.660  159.880   97.392  140.609   7.2710  110.418   46.137 30.19073 46.70687 
1 1 1   -9    8    2 o   51.597   17.574   16.726   12.427   0.0000   0.0000   16.726   12.427  ?   ?    51.597   17.574 0.000000 17.57424 
1 1 1   -9    8    3 f  139.103   4.8406  111.939   7.7061  157.835   10.575   59.976   11.253  164.870   5.6046   99.640   10.003 65.23089 11.46598 
1 1 1   -9    8    4 o   34.422   13.273   5.6467   7.3956   8.6862   9.3897   0.6798   12.003   39.994   15.067   35.626   15.561 4.368473 21.65965 
1 1 1   -9    8    5 o   58.245   11.382   21.577   7.3148   46.245   9.2646 -19.2539   11.919   87.032   9.4534   25.252   12.354 61.77987 15.55588 
1 1 1   -9    8    6 o   64.888   9.6813   26.228   6.9694   5.5442   8.1266   83.740   13.551   34.454   13.723  116.055   10.310 -81.60062 17.16453 
1 1 1   -9    9    1 o  ?   ?  -63.5908   13.410 -52.5850   67.114 -64.0485   13.686   58.795   28.876  ?   ?  0.000000 28.87639 
1 1 1   -9    9    2 o  ?   ?  -33.1492   7.9787 -38.0462   10.520 -26.5183   12.242   18.452   9.3761   23.757   11.789 -5.304680 15.06308 
1 1 1   -9    9    3 o   50.799   11.448   16.422   6.4963   19.286   7.7312   9.5439   11.982   54.647   12.617   42.730   16.776 11.91684 20.99080 
1 1 1   -9    9    4 o   45.610   12.811   13.652   6.9628  -1.1379   8.3190   48.247   12.723   28.609   12.706   86.153   13.335 -57.54465 18.41889 
1 1 1   -9    9    5 o   81.840   6.5446   39.857   6.0785   52.318   7.0987   5.6051   11.769   93.768   6.6582   37.920   15.953 55.84795 17.28694 
1 1 1   -9   10    1 o   18.508   9.1642 -15.7534   7.2429 -34.2571   9.1222   15.808   11.914  ?   ?    49.451   17.193 0.000000 17.19262 
1 1 1   -9   10    2 o   85.901   6.7194   43.651   6.5532   32.719   8.2595   62.227   10.766   72.731   10.204  101.169   9.4065 -28.43824 13.87794 
1 1 1   -9   10    3 o   35.469   12.515   7.5102   6.3266   17.719   7.3727 -21.0028   12.322   51.845   12.559   25.081   12.329 26.76389 17.59909 
1 1 1   -9   11    1 o   21.449   10.888 -46.5612   13.935   0.0000   0.0000 -46.5612   13.935  ?   ?    21.449   10.888 0.000000 10.88812 
1 1 1   -8  -20    1 o   51.226   16.199   15.427   10.635   15.882   10.697 -23.7731   99.273   51.838   16.225   89.447   41.331 -37.60975 44.40143 
1 1 1   -8  -19    1 o   95.118   4.0183   51.872   4.3742   33.010   8.4148   58.857   5.1205   74.849   10.080  101.300   4.4167 -26.45041 11.00476 
1 1 1   -8  -19    2 o   86.088   5.1192   42.691   5.0209 -32.3413   8.9747   76.873   6.0576   17.416   8.8298  115.761   4.5724 -98.34496 9.943443 
1 1 1   -8  -19    3 o   30.952   12.059   3.4865   6.1539 -21.2097   10.058   18.265   7.7802   22.424   11.046   54.905   12.643 -32.48066 16.78848 
1 1 1   -8  -19    4 o   76.526   6.3300   33.904   5.4941   24.295   9.7569   38.365   6.6483   63.237   13.864   81.306   7.2200 -18.06930 15.63116 
1 1 1   -8  -19    5 o   98.113   8.3973   55.971   9.3381   56.499   9.3824   0.3784   96.227   98.578   8.3964   94.093   42.391 4.485115 43.21431 
1 1 1   -8  -18    1 o   36.310   11.168   7.6448   5.0931   21.106   8.6583   0.5226   6.2979   59.069   13.146   27.647   11.653 31.42123 17.56757 
1 1 1   -8  -18    2 o   30.800   11.654   3.9821   5.6332 -61.5325   9.3831   40.903   7.0439  ?   ?    83.981   7.4046 0.000000 7.404634 
1 1 1   -8  -18    3 o   95.705   4.6650   52.536   5.1096   53.514   9.1934   52.098   6.1463   95.972   8.4566   95.085   5.6740 0.8874969 10.18369 
1 1 1   -8  -18    4 o   70.936   6.7413   29.195   5.4070   47.158   9.8612   21.473   6.4656   89.800   9.7520   60.208   9.7140 29.59158 13.76452 
1 1 1   -8  -18    5 o   91.630   4.4258   48.151   4.6412   66.257   9.3432   42.220   5.3477  106.975   7.6827   85.576   5.4892 21.39945 9.442240 
1 1 1   -8  -18    6 o  139.669   3.3696  111.778   5.3861   89.713   67.420  111.920   5.4033  115.581   40.847  139.757   3.3782 -24.17639 40.98677 
1 1 1   -8  -18    7 o  128.262   3.3309   94.268   4.8894   43.934   8.4276  119.806   6.0030   86.808   8.5958  144.577   3.6280 -57.76805 9.330109 
1 1 1   -8  -17    1 o   69.390   6.7445   27.928   5.2883 -10.5851   9.4804   45.325   6.3718   25.915   12.231   88.610   6.3247 -62.69481 13.76954 
1 1 1   -8  -17    2 o  108.168   3.9033   67.050   4.8320   75.996   9.5667   63.986   5.5986  114.719   7.3249  105.636   4.6309 9.082596 8.665998 
1 1 1   -8  -17    3 o  165.573   2.3642  156.958   4.4799  130.468   8.7108  166.484   5.2236  150.809   5.0470  170.510   2.6768 -19.70108 5.712927 
1 1 1   -8  -17    4 o  114.499   2.9126   75.083   3.8167   98.097   7.9994   68.300   4.3428  130.744   5.3461  109.185   3.4755 21.55946 6.376482 
1 1 1   -8  -17    5 f   92.198   4.7743   48.887   5.0204   58.759   68.202   48.834   5.0340  103.535   40.198   92.146   4.7901 11.38885 40.48211 
1 1 1   -8  -17    6 o   85.617   9.1296   42.791   8.8076   42.791   8.8076   0.0000   0.0000   85.617   9.1296  ?   ?  0.000000 9.129570 
1 1 1   -8  -17    7 o   97.357   4.2680   54.351   4.7555   34.808   9.0664   61.769   5.5855   76.804   10.597  103.764   4.7034 -26.96053 11.59378 
1 1 1   -8  -17    8 o   86.967   5.1497   43.571   5.1026   71.362   9.0136   30.465   6.1900  111.103   7.1264   72.320   7.5922 38.78255 10.41283 
1 1 1   -8  -16    1 o  148.891   4.9339  127.099   8.4074  127.099   8.4074   0.0000   0.0000  148.891   4.9339  ?   ?  0.000000 4.933923 
1 1 1   -8  -16    2 o  177.957   2.2444  181.291   4.5710  172.521   9.5075  183.928   5.2131  173.472   4.7890  179.236   2.5414 -5.763657 5.421501 
1 1 1   -8  -16    3 o   81.611   5.0000   38.337   4.6475   15.186   8.8428   47.173   5.4629   50.479   14.525   90.532   5.2956 -40.05345 15.46033 
1 1 1   -8  -16    4 o  115.572   2.6078   76.479   3.4493   86.411   8.6041   74.577   3.7651  122.677   6.1284  114.118   2.8828 8.558861 6.772567 
1 1 1   -8  -16    5 o  146.829   2.2763  123.426   3.8251   99.477   8.8950  128.860   4.2369  131.629   5.9046  150.020   2.4677 -18.39047 6.399557 
1 1 1   -8  -16    6 o  173.473   4.9560  172.627   9.8392  172.627   9.8392   0.0000   0.0000  173.473   4.9560  ?   ?  0.000000 4.955971 
1 1 1   -8  -16    7 o  189.992   2.6422  206.710   5.7451  185.796   9.3976  219.191   7.2598  179.991   4.5621  195.606   3.2430 -15.61510 5.597306 
1 1 1   -8  -16    8 o  170.382   2.4082  166.228   4.6958  179.544   8.3351  160.036   5.6836  176.962   4.1156  167.150   2.9711 9.811966 5.076008 
1 1 1   -8  -16    9 o  223.898   2.9568  287.172   7.5766  289.892   12.662  285.655   9.4563  224.740   4.9229  223.237   3.7013 1.502228 6.159097 
1 1 1   -8  -16   10 o   99.414   5.1568   56.910   5.8470   52.683   11.043   58.556   6.8923   94.722   10.356  100.734   6.0057 -6.012062 11.97123 
1 1 1   -8  -15    1 o  208.443   4.4464  248.940   10.607  248.940   10.607   0.0000   0.0000  208.443   4.4464  ?   ?  0.000000 4.446388 
1 1 1   -8  -15    2 o   54.913   7.1432   17.604   4.3829   17.632   8.1472   17.593   5.1993   54.124   13.258   54.659   8.5954 -0.5353966 15.80038 
1 1 1   -8  -15    3 o  113.381   2.2936   73.590   2.9761   87.408   8.0684   71.413   3.2019  123.446   5.7110  111.688   2.5050 11.75811 6.236207 
1 1 1   -8  -15    4 o  331.739   4.7064  630.839   17.868  635.237   25.992  626.898   24.604  332.573   6.8291  330.438   6.5060 2.134155 9.432069 
1 1 1   -8  -15    5 o   58.417   7.1888   19.906   4.7047   48.276   9.4040   10.435   5.4335   91.077   9.1456   41.760   11.157 49.31715 14.42629 
1 1 1   -8  -15    6 o   97.284   4.4503   54.256   4.9548   39.922   9.1777   60.153   5.8863   82.573   9.9096  102.408   5.0224 -19.83427 11.10970 
1 1 1   -8  -15    7 o  149.744   2.4288  128.389   4.1624   93.498   7.4548  144.193   5.0173  127.657   5.1026  158.679   2.7628 -31.02216 5.802566 
1 1 1   -8  -15    8 o   84.635   4.7837   41.221   4.6146   38.847   7.6688   42.569   5.7777   81.673   8.3206   85.886   5.9141 -4.212395 10.20831 
1 1 1   -8  -15    9 o   88.948   6.5058   45.739   6.5768   4.5777   69.865   46.107   6.6061   84.596   37.230   89.307   6.5083 -4.710457 37.79456 
1 1 1   -8  -15   10 o   83.337   6.2678   40.167   5.9342   24.069   8.7656   53.786   8.0628   63.152   12.570   96.336   7.3689 -33.18352 14.57085 
1 1 1   -8  -15   11 o  119.270   4.2012   81.608   5.7346   81.108   9.8940   81.862   7.0372  118.372   7.3396  119.378   5.1509 -1.005699 8.966640 
1 1 1   -8  -14    1 o   61.593   7.6060   22.101   5.2476   24.298   58.761   22.083   5.2687   89.514   36.457   61.562   7.6425 27.95174 37.24914 
1 1 1   -8  -14    2 o  445.563   10.389  1142.75   52.975  1516.12  274.541  1128.31   53.990  480.402   50.701  442.671   10.657 37.73151 51.80869 
1 1 1   -8  -14    3 o  124.124   2.5291   88.195   3.5927   33.167   70.401   88.339   3.5974   98.079   39.920  124.225   2.5304 -26.14622 40.00034 
1 1 1   -8  -14    4 o  132.528   2.5618  100.548   3.8856   80.375   7.7225  107.386   4.4962  118.388   5.6997  136.953   2.8686 -18.56499 6.380862 
1 1 1   -8  -14    5 o  150.609   2.5265  129.861   4.3549  134.865   8.5269  128.095   5.0653  153.385   4.8574  149.569   2.9591 3.816742 5.687814 
1 1 1   -8  -14    6 o  ?   ?  -30.7429   5.5531 -52.3355   9.8632 -20.7222   6.7192  ?   ?    16.071   8.0856 0.000000 8.085636 
1 1 1   -8  -14    7 o  223.518   2.7583  286.090   7.0559  296.030   11.642  280.319   8.8708  227.236   4.4766  221.204   3.5041 6.032028 5.684925 
1 1 1   -8  -14    8 o  192.124   3.6345  211.508   7.9914  134.227   94.342  212.066   8.0202  137.249   48.340  192.377   3.6428 -55.12813 48.47659 
1 1 1   -8  -14    9 o  179.087   2.9074  183.702   5.9590  140.418   8.8543  219.539   8.0566  156.431   4.9458  195.727   3.5967 -39.29640 6.115293 
1 1 1   -8  -14   10 o   82.694   6.0901   39.523   5.7231   7.9991   9.5642   57.107   7.1430   41.269   15.273   99.453   6.3084 -58.18416 16.52421 
1 1 1   -8  -14   11 o   24.642   11.164  -3.7247   6.7823 -68.1123   10.629   40.493   8.8085  ?   ?    83.093   9.4297 0.000000 9.429739 
1 1 1   -8  -14   12 f  124.481   4.4394   88.946   6.3245  112.080   10.256   74.748   8.0341  139.499   6.4238  113.783   6.1930 25.71643 8.922902 
1 1 1   -8  -13    1 o  133.909   4.4974  102.696   6.8924  102.646   6.9077  113.931  103.621  133.876   4.5085  140.670   50.541 -6.793945 50.74125 
1 1 1   -8  -13    2 o  384.727   8.0815  849.452   35.583   0.0000   0.0000  849.452   35.583  ?   ?   384.727   8.0815 0.000000 8.081506 
1 1 1   -8  -13    3 o  104.368   4.0395   62.381   4.8249   50.934   8.3573   68.104   5.9092   93.877   7.8508  109.034   4.7355 -15.15730 9.168437 
1 1 1   -8  -13    4 o  109.513   2.4686   68.651   3.0939   92.836   71.834   68.606   3.0968  123.846   42.253  109.478   2.4717 14.36900 42.32532 
1 1 1   -8  -13    5 f   69.133   6.8762   27.700   5.3683   64.622   62.747   27.428   5.3880  107.781   39.242   68.782   6.9397 38.99908 39.85104 
1 1 1   -8  -13    6 o  190.423   2.2489  207.571   4.9009  170.600   7.9368  230.357   6.2307  172.563   4.0188  200.585   2.7142 -28.02222 4.849536 
1 1 1   -8  -13    7 o  173.566   3.0090  172.517   5.9769   0.0000   0.0000  172.517   5.9769  ?   ?   173.566   3.0090 0.000000 3.008958 
1 1 1   -8  -13    8 o  115.767   4.5382   76.844   6.0126   42.285   9.4148  100.647   7.8136   85.008   9.8604  132.451   5.1546 -47.44322 11.12642 
1 1 1   -8  -13    9 f  136.299   3.8577  106.480   6.0175   93.455   9.7415  114.516   7.6520  127.306   6.7099  141.291   4.7322 -13.98450 8.210738 
1 1 1   -8  -13   10 o  145.704   3.8384  121.702   6.4006   53.870   9.1816  185.829   8.9273   96.249   8.4201  180.000   4.3336 -83.75018 9.469820 
1 1 1   -8  -13   11 o   41.287   12.507   10.042   6.4191   13.406   10.647   8.1209   8.0458   48.688   16.269   39.720   14.103 8.968472 21.53055 
1 1 1   -8  -13   12 o  193.554   3.0427  214.682   6.7401  170.616   10.045  250.766   9.0900  172.327   5.0934  209.105   3.7984 -36.77802 6.353776 
1 1 1   -8  -13   13 o  151.336   5.4176  131.738   9.3831  132.421   9.4386   74.201   86.627  151.725   5.4357  105.974   43.831 45.75191 44.16681 
1 1 1   -8  -12    1 o   79.718   4.1502   36.486   3.7733   83.341   8.7862   25.890   4.1782  120.427   6.3979   67.003   5.4971 53.42353 8.435136 
1 1 1   -8  -12    2 o  131.043   2.9960   98.298   4.4932  127.978   7.8473   83.821   5.4806  149.490   4.5868  120.994   3.9579 28.49580 6.058349 
1 1 1   -8  -12    3 o   21.841   10.595 -14.0740   8.2644 -14.4422   8.2868   53.906  112.598   21.724   10.555  123.705   50.433 -101.9816 51.52608 
1 1 1   -8  -12    4 o  210.932   4.1417  254.801   9.9982  254.596   10.029  287.922  127.463  210.846   4.1562  207.108   53.425 3.737991 53.58595 
1 1 1   -8  -12    5 o  241.796   3.3122  334.754   9.1658  292.026   12.402  386.178   13.606  225.765   4.8001  259.635   4.5790 -33.87036 6.633829 
1 1 1   -8  -12    6 o   21.935   10.557 -11.8064   7.8150   32.429   84.251 -12.1903   7.8488  103.602   43.069   21.818   10.521 81.78395 44.33487 
1 1 1   -8  -12    7 o  209.727   2.8456  251.852   6.8302  219.577   9.8427  281.829   9.4859  195.745   4.3936  221.809   3.7368 -26.06346 5.767825 
1 1 1   -8  -12    8 o   26.814   11.555  -0.5734   6.4373   28.893   9.7040 -23.7300   8.6025   69.520   12.663   18.945   9.4768 50.57544 15.81672 
1 1 1   -8  -12    9 o   69.121   8.3836   27.936   6.4962  -0.0280   10.032   48.126   8.5247   34.018   14.537   91.014   8.2745 -56.99623 16.72671 
1 1 1   -8  -12   10 o  114.362   4.2630   75.005   5.5795  126.947   10.232   53.022   6.6562  148.621   6.0156   95.853   6.0994 52.76782 8.566795 
1 1 1   -8  -12   11 o  141.422   3.7214  114.663   6.0231  103.028   9.1780  123.464   7.9825  133.855   5.9912  146.662   4.7558 -12.80702 7.649348 
1 1 1   -8  -12   12 o  126.197   6.1042   91.656   8.8161   92.291   8.8538   17.532   95.675  126.633   6.1092   95.251   42.641 31.38160 43.07677 
1 1 1   -8  -12   13 o   76.367   8.5428   34.207   7.3383   21.209   9.1986   56.960   12.170   58.754   13.898   98.141   11.026 -39.38755 17.74064 
1 1 1   -8  -11    1 o  106.532   3.3796   64.965   4.1204   41.838   6.3796   81.517   5.3970   85.194   6.5945  119.326   3.9520 -34.13178 7.688078 
1 1 1   -8  -11    2 f  124.725   2.5434   89.036   3.6304   68.483   6.4847   98.419   4.3814  109.349   5.1817  131.127   2.9196 -21.77834 5.947643 
1 1 1   -8  -11    3 o   35.993   9.9760   7.6596   4.2517   13.062   7.3821   4.9778   5.2010   46.989   13.188   31.828   11.335 15.16112 17.38995 
1 1 1   -8  -11    4 o  146.801   2.3174  123.345   3.8933  104.228   5.5547  141.805   5.4585  134.926   3.5973  157.391   3.0304 -22.46571 4.703546 
1 1 1   -8  -11    5 o  372.030   46.334  880.727  193.000   0.0000   0.0000  880.727  193.000  ?   ?   372.030   46.334 0.000000 46.33351 
1 1 1   -8  -11    6 o  167.261   2.9759  160.167   5.6966   98.698   6.7461  312.931   10.635  131.258   4.4909  233.748   3.9755 -102.4906 5.997667 
1 1 1   -8  -11    7 o  149.140   4.4352  127.448   7.5702  107.858  105.176  127.550   7.5899  134.307   50.459  149.199   4.4450 -14.89246 50.65435 
1 1 1   -8  -11    8 f  245.138   3.3651  344.187   9.4407  380.743   14.354  316.318   12.533  257.696   4.8671  234.904   4.6619 22.79291 6.739583 
1 1 1   -8  -11    9 o  145.924   3.2661  121.979   5.4545   99.456   9.0018  135.046   6.8566  131.602   5.9768  153.507   3.9028 -21.90536 7.138215 
1 1 1   -8  -11   10 o  161.985   4.0421  150.437   7.4934  187.164   10.288  108.936   10.936  180.590   4.9778  137.407   6.9773 43.18298 8.570960 
1 1 1   -8  -11   11 o   76.065   7.5201   33.683   6.4607   44.238   8.7146   20.801   9.6270   87.020   8.8746   58.336   14.486 28.68387 16.98829 
1 1 1   -8  -11   12 o  106.422   7.8343   65.772   9.4746   0.0000   0.0000   65.772   9.4746  ?   ?   106.422   7.8343 0.000000 7.834270 
1 1 1   -8  -11   13 o  150.225   4.1091  129.529   7.0646  147.617   10.245  113.133   9.7543  160.166   5.5894  140.144   6.0817 20.02231 8.260028 
1 1 1   -8  -11   14 o  103.011   6.2476   61.436   7.3306   57.451   10.452   65.293   10.284   98.883   9.3471  105.676   8.5770 -6.793007 12.68593 
1 1 1   -8  -10    1 o  178.826   2.1619  183.017   4.4246  128.212   6.5466  229.102   6.0033  149.654   3.8223  200.072   2.6218 -50.41840 4.635128 
1 1 1   -8  -10    2 o  239.902   2.8668  329.416   7.8710  260.174   10.657  412.518   11.675  213.167   4.3684  268.435   3.8003 -55.26869 5.790112 
1 1 1   -8  -10    3 o  529.709   7.9828  1609.04   48.394  1571.18   68.121  1647.61   68.762  522.867   11.384  535.465   11.221 -12.59827 15.98426 
1 1 1   -8  -10    4 o  347.300   6.2670  691.205   24.909  512.508  146.796  696.503   25.276  285.228   46.578  348.622   6.3351 -63.39432 47.00681 
1 1 1   -8  -10    5 o  121.692   3.2682   84.779   4.5516   71.180   6.3344   99.296   6.5448  111.473   4.9652  131.676   4.3430 -20.20325 6.596561 
1 1 1   -8  -10    6 o  118.211   5.5695   80.086   7.5348   80.424   7.5620   33.511   88.848  118.460   5.5779  107.297   44.385 11.16286 44.73398 
1 1 1   -8  -10    7 o  285.506   3.8895  466.874   12.709  515.050   18.603  424.711   17.403  299.744   5.4230  272.175   5.5871 27.56873 7.786127 
1 1 1   -8  -10    8 o  298.282   6.1977  510.606   21.157  583.038  164.019  509.380   21.335  289.481   51.390  297.916   6.2576 -8.434998 51.76992 
1 1 1   -8  -10    9 o  132.259   4.2854  100.269   6.4865  125.907   9.3556   76.537   9.0013  148.122   5.5190  115.195   6.8588 32.92673 8.803503 
1 1 1   -8  -10   10 o   71.837   8.2195   30.138   6.6360   34.623   8.9615   24.692   9.8741   76.618   10.496   63.797   13.916 12.82124 17.43003 
1 1 1   -8  -10   11 o   68.906   8.7209   27.876   6.7234   37.085   9.1296   16.963   9.9384   79.292   10.304   53.012   15.441 26.28038 18.56302 
1 1 1   -8  -10   12 o   27.189   11.995  -1.9540   7.2962   10.318   10.034 -15.7255   10.629   44.321   15.748   25.486   12.278 18.83556 19.96829 
1 1 1   -8  -10   13 o  161.327   4.0429  149.378   7.4645  165.045   10.784  134.969   10.343  169.349   5.5642  153.089   5.9032 16.26001 8.112229 
1 1 1   -8  -10   14 o  185.469   3.5329  197.368   7.4989  159.222   10.458  237.733   10.758  166.269   5.4961  203.359   4.6225 -37.09081 7.181530 
1 1 1   -8   -9    1 o  335.468   4.7358  644.385   18.182  602.707   25.500  687.483   25.931  324.324   6.8702  346.405   6.5409 -22.08096 9.485939 
1 1 1   -8   -9    2 o  425.397   6.3034  1036.74   30.688  979.505   42.931  1096.55   43.883  413.224   9.0779  437.252   8.7694 -24.02859 12.62178 
1 1 1   -8   -9    3 o  347.257   5.5240  690.707   21.953  439.255  128.975  698.209   22.279  266.106   43.880  349.134   5.5757 -83.02832 44.23236 
1 1 1   -8   -9    4 o   77.625   5.5912   34.697   4.9338   19.418   6.9556   50.169   6.9995   57.173   11.030   93.331   6.5955 -36.15786 12.85156 
1 1 1   -8   -9    5 o  420.310   6.2516  1012.46   30.072  1040.66   42.907  985.240   42.159  425.799   8.8048  414.294   8.8916 11.50485 12.51344 
1 1 1   -8   -9    6 o  225.903   3.2812  292.165   8.4831  374.136   13.245  235.150   11.046  255.579   4.5282  202.610   4.7638 52.96887 6.572496 
1 1 1   -8   -9    7 o  193.254   4.0995  213.914   9.0668  213.820   9.1017  226.075  103.738  193.211   4.1161  183.513   48.618 9.698639 48.79144 
1 1 1   -8   -9    9 o   75.382   7.1024   32.949   6.0551   51.551   8.2455   11.176   8.9206   94.356   7.7029   44.840   14.888 49.51595 16.76267 
1 1 1   -8   -9   10 o  127.293   4.0906   92.895   5.9592  142.340   8.2157   37.998   8.6568  157.534   4.5569   80.524   9.5817 77.01002 10.61013 
1 1 1   -8   -9   11 o  185.396   3.3730  196.993   7.1567  212.130   9.9156  180.533   10.340  192.270   4.5062  177.304   5.0957 14.96539 6.802347 
1 1 1   -8   -9   12 o   46.701   13.355   13.170   7.4967  -1.9038   10.635   28.056   10.569   33.320   14.598   67.753   14.089 -34.43338 20.28801 
1 1 1   -8   -9   13 o   30.177   12.776   0.6532   7.6235   5.2318   10.895  -3.7393   10.671   39.632   15.855   31.978   14.284 7.654356 21.34005 
1 1 1   -8   -9   14 o   45.555   13.841   12.514   7.8535 -14.4660   11.828   33.787   10.503   27.954   13.328   74.554   12.769 -46.60043 18.45738 
1 1 1   -8   -9   15 o  116.984   5.7936   79.011   7.7567   46.392   10.343  120.943   11.727   88.207   10.449  144.416   7.0951 -56.20887 12.62980 
1 1 1   -8   -8    1 o  115.262   2.4260   76.035   3.2003   66.242   4.3763   87.291   4.6918  107.574   3.5547  123.491   3.3198 -15.91673 4.863845 
1 1 1   -8   -8    2 o  612.628   13.013  2158.32   91.237  2265.39  395.649  2152.31   93.764  597.784   58.585  611.684   13.394 -13.90033 60.09651 
1 1 1   -8   -8    3 o  281.758   5.6072  454.726   18.081  454.726   18.081   0.0000   0.0000  281.758   5.6072  ?   ?  0.000000 5.607223 
1 1 1   -8   -8    4 o  510.631   7.7483  1495.13   45.280  1631.10   65.391  1369.87   62.762  532.842   10.723  488.219   11.233 44.62326 15.52926 
1 1 1   -8   -8    5 o  107.378   4.2119   66.023   5.1759   61.997   7.0807   70.643   7.5850  103.845   5.9832  110.871   6.0001 -7.026436 8.473492 
1 1 1   -8   -8    6 o  325.173   6.8205  606.310   25.382   0.0000   0.0000  606.310   25.382  ?   ?   325.173   6.8205 0.000000 6.820486 
1 1 1   -8   -8    7 o  258.820   5.3903  383.917   15.967  382.318   16.087  489.652  130.825  258.277   5.4423  277.134   42.613 -18.85715 42.95894 
1 1 1   -8   -8    8 o   19.430   9.2842  -7.9183   5.8051  -7.3432   7.8082  -8.6290   8.6800   24.432   11.392   25.469   11.920 -1.036350 16.48842 
1 1 1   -8   -8   10 o  183.335   3.2907  192.567   6.9045  183.171   9.4540  203.306   10.107  178.703   4.6226  188.262   4.6912 -9.559021 6.586033 
1 1 1   -8   -8   11 o   94.389   5.9477   51.432   6.3920   56.463   9.4294   47.154   8.6946   98.495   8.4469   89.927   8.5511 8.567879 12.01958 
1 1 1   -8   -8   12 o  102.112   5.8203   60.200   6.7735   74.489   10.235   49.064   9.0354  113.217   7.9493   91.607   8.7236 21.61015 11.80224 
1 1 1   -8   -8   13 f   71.940   9.3586   30.612   7.5226   84.408   10.442 -27.4357   10.847  120.522   7.6095   21.765   10.849 98.75722 13.25176 
1 1 1   -8   -8   14 o   33.685   13.577   3.4464   8.0546   17.594   11.715  -9.2386   11.093   53.682   17.004   29.217   13.608 24.46414 21.77885 
1 1 1   -8   -8   15 o   30.684   13.233  -0.1419   8.4556 -22.4217   13.125   15.664   11.055   26.834   13.092   50.771   16.560 -23.93657 21.11060 
1 1 1   -8   -7    1 o   74.883   6.6973   32.383   5.6790   58.263   69.691   32.210   5.6980  110.440   41.156   74.676   6.7398 35.76458 41.70430 
1 1 1   -8   -7    2 o  142.497   1.9098  116.205   3.1145  101.104   5.1576  124.872   3.9073  132.901   3.3910  147.712   2.3114 -14.81123 4.103795 
1 1 1   -8   -7    3 o  119.074   2.8400   81.155   3.8702   49.314   6.3979   99.530   4.8602   92.581   6.0720  131.862   3.2206 -39.28156 6.873273 
1 1 1   -8   -7    4 o  140.508   4.5389  113.053   7.2988  113.738   7.3285   29.188   81.109  140.933   4.5437  103.958   42.641 36.97536 42.88277 
1 1 1   -8   -7    5 o  381.697   8.4491  835.977   36.908   0.0000   0.0000  835.977   36.908  ?   ?   381.697   8.4491 0.000000 8.449087 
1 1 1   -8   -7    6 o  179.042   2.6925  183.493   5.5171  157.651   7.5481  213.137   8.0843  165.926   3.9749  192.938   3.6612 -27.01213 5.404100 
1 1 1   -8   -7    7 o  322.801   4.3444  596.854   16.049  585.836   22.478  608.314   22.924  319.650   6.1444  325.724   6.1494 -6.074127 8.693018 
1 1 1   -8   -7    8 o  408.497   8.8010  959.745   41.145  957.750   41.994  1007.62  205.745  408.027   8.9929  390.641   46.962 17.38559 47.81494 
1 1 1   -8   -7    9 o  258.624   5.3741  383.681   15.906  404.076  132.874  383.384   16.021  238.719   50.226  258.519   5.4152 -19.79945 50.51730 
1 1 1   -8   -7   10 o   53.514   15.247   17.241   9.7899   17.241   9.7899   0.0000   0.0000   53.514   15.247  ?   ?  0.000000 15.24680 
1 1 1   -8   -7   11 o  199.992   3.4974  229.270   8.0050  232.483   11.375  226.117   11.268  201.215   4.9395  198.438   4.9615 2.777130 7.001045 
1 1 1   -8   -7   12 o  230.183   3.5984  303.885   9.4795  239.087   12.935  379.075   13.933  203.851   5.5442  256.871   4.7395 -53.01978 7.293935 
1 1 1   -8   -7   13 o   52.141   12.089   16.652   7.0734   2.7285   10.465   28.366   9.5982   36.636   15.200   68.225   12.762 -31.58963 19.84701 
1 1 1   -8   -7   14 o   69.937   9.5262   29.114   7.4264   60.452   12.436   11.743   9.2587  100.730   10.964   45.051   15.170 55.67969 18.71782 
1 1 1   -8   -7   15 o  233.107   3.6794  312.211   9.8158  275.707   13.423  354.175   14.391  218.557   5.3663  247.826   5.0741 -29.26941 7.385344 
1 1 1   -8   -6    1 o  166.042   2.9067  157.800   5.5236  157.800   5.5236   0.0000   0.0000  166.042   2.9067  ?   ?  0.000000 2.906742 
1 1 1   -8   -6    2 o  440.956   6.5332  1114.06   32.970  1217.14   47.670  1019.54   45.649  460.636   9.0425  421.539   9.4623 39.09659 13.08824 
1 1 1   -8   -6    3 o  419.378   6.1329  1007.64   29.435  1046.44   41.999  970.180   41.266  427.128   8.5918  411.249   8.7679 15.87817 12.27579 
1 1 1   -8   -6    4 o  185.349   2.6285  196.632   5.5757  215.912   8.3567  181.163   7.4854  194.198   3.7600  177.888   3.6768 16.31038 5.258968 
1 1 1   -8   -6    5 o  129.781   3.1199   96.418   4.6339   58.849   6.3987  137.852   6.7198  101.199   5.5459  155.167   3.7840 -53.96838 6.713885 
1 1 1   -8   -6    6 o  195.232   2.7931  218.183   6.2407  242.745   8.6117  191.018   9.0565  205.902   3.6545  182.630   4.3330 23.27290 5.668385 
1 1 1   -8   -6    7 o  290.653   4.2747  483.884   14.219  474.223   19.999  493.760   20.221  287.595   6.0762  293.464   6.0207 -5.869629 8.553873 
1 1 1   -8   -6    8 o  233.012   4.9615  311.194   13.231  310.492   13.312  368.392  120.140  232.747   4.9975  234.859   46.343 -2.112549 46.61184 
1 1 1   -8   -6    9 o  203.593   4.5674  237.616   10.642  213.822  118.019  237.811   10.686  169.786   53.991  203.676   4.5842 -33.88983 54.18569 
1 1 1   -8   -6   10 o  124.433   4.6232   88.815   6.5837  100.739   10.290   80.550   8.5667  132.161   6.8265  118.207   6.3558 13.95451 9.327271 
1 1 1   -8   -6   11 o  217.008   5.4174  270.643   13.455  269.487   13.553  349.214  111.746  216.535   5.4691  212.511   47.177 4.024323 47.49261 
1 1 1   -8   -6   12 o  113.960   5.1930   74.688   6.7728   83.702   10.563   68.396   8.8256  120.035   7.7306  108.583   7.1419 11.45156 10.52468 
1 1 1   -8   -6   13 f  227.918   3.6646  298.167   9.5587  204.509   13.326  397.418   13.718  188.225   6.1863  262.911   4.5593 -74.68578 7.684870 
1 1 1   -8   -6   14 o   59.729   12.440   21.985   8.2276   9.3001   12.366   32.061   11.021   44.715   17.183   71.929   13.891 -27.21473 22.09612 
1 1 1   -8   -6   15 o  117.337   9.0719   81.339   12.088   81.808   12.201   56.537   88.765  117.652   9.1333   88.407   40.183 29.24463 41.20742 
1 1 1   -8   -5    1 o  205.443   3.5407  241.607   8.3249  241.718   8.3603  228.467   90.578  205.491   3.5549  191.506   42.443 13.98433 42.59193 
1 1 1   -8   -5    2 o  584.239   9.1480  1958.23   61.166  1937.18   86.355  1979.42   86.651  580.332   13.002  586.647   12.906 -6.314514 18.32002 
1 1 1   -8   -5    3 o  341.578   4.6348  668.125   18.118  665.138   25.660  671.095   25.587  340.690   6.5811  342.216   6.5330 -1.525604 9.273129 
1 1 1   -8   -5    4 o  203.735   2.3523  237.567   5.4848  269.064   7.9176  208.506   7.6053  216.802   3.1910  190.844   3.4821 25.95782 4.723095 
1 1 1   -8   -5    5 o  188.296   2.4559  202.936   5.2924  205.089   7.2042  200.412   7.8006  189.273   3.3258  187.094   3.6431 2.178848 4.932882 
1 1 1   -8   -5    6 o   61.692   7.8531   22.191   5.4189   44.463   7.9050   2.4473   7.4428   87.661   7.9665   32.117   13.014 55.54424 15.25861 
1 1 1   -8   -5    7 f  163.588   2.8878  153.204   5.4064  159.098   7.4332  146.583   7.8779  166.674   3.8968  159.969   4.3030 6.704453 5.805276 
1 1 1   -8   -5    8 o   82.796   9.5872   39.991   8.9164   39.914   8.9589   47.990   91.633   82.706   9.6462  110.878   45.383 -28.17139 46.39731 
1 1 1   -8   -5    9 o  122.879   5.2019   86.611   7.3154  113.236   97.039   86.459   7.3363  131.627   48.660  122.770   5.2214 8.856743 48.93969 
1 1 1   -8   -5   10 o  340.056   5.1200  663.761   19.926  657.419   28.311  669.987   28.050  337.882   7.3213  341.137   7.1847 -3.254059 10.25777 
1 1 1   -8   -5   11 o   96.554   6.6649   53.967   7.3197   59.700   11.329   49.859   9.5899  100.901   9.9402   92.297   9.2015 8.604301 13.54525 
1 1 1   -8   -5   12 o   82.547   36.638   15.664   69.068   0.0000   0.0000   15.664   69.068  ?   ?    82.547   36.638 0.000000 36.63766 
1 1 1   -8   -5   13 o  ?   ?  -33.9191   8.4654 -14.2766   12.858 -48.9475   11.247   29.638   14.064  ?   ?  0.000000 14.06400 
1 1 1   -8   -5   14 o  117.768   5.9683   80.401   8.0177  107.158   13.498   65.812   9.9667  135.042   8.7812  105.863   8.2927 29.17851 12.07799 
1 1 1   -8   -5   15 o   71.469   15.638   32.793   12.435   32.616   12.553   42.054   90.877   71.194   15.818   83.457   38.897 -12.26234 41.99053 
1 1 1   -8   -4    1 o  151.091   2.1709  130.648   3.7539  128.313   5.6906  132.448   4.9948  149.720   3.3211  152.120   2.8690 -2.399551 4.388720 
1 1 1   -8   -4    2 o   80.541   5.1443   37.302   4.7171   38.840   7.1272   36.103   6.2923   81.950   7.6892   79.057   7.0279 2.892761 10.41709 
1 1 1   -8   -4    3 o  366.276   5.3180  768.444   22.292  737.844   31.231  800.230   31.830  358.724   7.6071  373.598   7.4446 -14.87350 10.64378 
1 1 1   -8   -4    4 o  263.762   3.4256  398.279   10.340  414.102   14.666  382.638   14.582  268.893   4.7658  258.468   4.9295 10.42505 6.856568 
1 1 1   -8   -4    5 o  484.069   7.0992  1343.77   39.329  1363.90   55.694  1323.74   55.545  487.164   9.9894  479.914   10.113 7.250122 14.21483 
1 1 1   -8   -4    6 o  388.541   5.9609  865.367   26.506  877.080   37.559  853.745   37.412  390.826   8.3972  385.578   8.4781 5.247009 11.93274 
1 1 1   -8   -4    7 o   88.998   5.8497   45.609   5.9249   38.546   8.7509   51.588   8.0510   81.301   9.5895   94.499   7.5061 -13.19770 12.17787 
1 1 1   -8   -4    8 o  194.491   4.3416  216.749   9.6638  217.188   9.7248  182.096   86.386  194.686   4.3646  163.891   44.783 30.79543 44.99519 
1 1 1   -8   -4    9 o  163.814   4.5056  153.853   8.4469  258.276  112.557  153.262   8.4708  186.732   51.157  163.498   4.5270 23.23457 51.35716 
1 1 1   -8   -4   10 o  182.876   3.5620  191.679   7.4550  220.175   12.090  174.199   9.4693  195.796   5.3956  174.229   4.7490 21.56627 7.187876 
1 1 1   -8   -4   11 o  189.541   3.4934  206.000   7.5779  173.385   10.777  237.893   10.657  173.639   5.4232  203.537   4.5752 -29.89719 7.095355 
1 1 1   -8   -4   12 o   93.098   7.4398   50.501   7.8607   31.111   11.573   67.109   10.711   70.896   14.744  107.048   8.8210 -36.15252 17.18112 
1 1 1   -8   -4   13 o  108.624   44.287  113.586   86.829   0.0000   0.0000  113.586   86.829  ?   ?   108.624   44.287 0.000000 44.28679 
1 1 1   -8   -4   14 o  111.859   6.5330   72.838   8.3271   25.320   13.519  101.886   10.570   62.338   17.966  132.198   7.0116 -69.85978 19.28581 
1 1 1   -8   -4   15 o   30.252   14.157  -9.8552   12.236 -11.7886   12.375   74.341   81.667   29.541   13.952   87.156   39.179 -57.61471 41.58896 
1 1 1   -8   -3    1 o  378.716   5.3486  821.457   23.182  766.428   32.235  880.404   33.363  365.634   7.7034  391.904   7.4384 -26.26959 10.70854 
1 1 1   -8   -3    2 o  300.274   4.0514  516.232   13.923  540.945   19.791  492.017   19.590  307.298   5.6273  293.059   5.8410 14.23895 8.110767 
1 1 1   -8   -3    3 o  256.119   3.2294  375.508   9.4658  355.119   13.148  397.446   13.639  249.019   4.6135  263.445   4.5236 -14.42677 6.461243 
1 1 1   -8   -3    4 o  316.482   4.6453  573.656   16.825  567.148   23.719  580.248   23.871  314.541   6.5890  318.156   6.5558 -3.614655 9.294770 
1 1 1   -8   -3    5 o  501.948   7.8102  1445.80   44.866  1434.73   63.319  1456.96   63.583  499.313   11.081  503.177   11.041 -3.864227 15.64252 
1 1 1   -8   -3    6 o  408.357   5.7544  955.892   26.893  1008.70   38.192  903.960   37.875  419.149   7.9617  396.726   8.3418 22.42242 11.53149 
1 1 1   -8   -3    7 f  254.963   3.5989  372.286   10.501  400.867   15.097  345.498   14.616  264.470   4.9881  245.510   5.2019 18.96019 7.206990 
1 1 1   -8   -3    8 o  226.161   4.5723  293.167   11.834  293.769   11.923  253.184   97.226  226.391   4.6018  192.583   44.934 33.80768 45.16945 
1 1 1   -8   -3    9 o   80.791   9.3318   38.174   8.4696   18.752   96.500   38.325   8.5024  100.682   44.045   80.950   9.3496 19.73235 45.02618 
1 1 1   -8   -3   10 o  220.482   3.3883  278.616   8.5498  262.096   12.449  293.366   11.763  213.632   5.0917  226.100   4.5458 -12.46739 6.825644 
1 1 1   -8   -3   11 o   84.292   7.9626   41.488   7.5904   57.597   12.016   30.792   9.7912   98.710   10.814   71.389   12.436 27.32076 16.47992 
1 1 1   -8   -3   12 o  106.799   6.3909   66.138   7.7755   49.769   12.169   77.433   10.108   91.006   11.974  115.259   7.7075 -24.25294 14.24035 
1 1 1   -8   -3   13 o  112.717   6.6626   73.925   8.5566  112.513   12.662   41.494   11.608  138.663   8.0132   82.341   12.729 56.32230 15.04102 
1 1 1   -8   -3   14 o   72.809   34.515   0.1041   77.058   0.0000   0.0000   0.1041   77.058  ?   ?    72.809   34.515 0.000000 34.51465 
1 1 1   -8   -3   15 o   50.672   17.412   16.210   12.202   16.210   12.202   0.0000   0.0000   50.672   17.412  ?   ?  0.000000 17.41195 
1 1 1   -8   -2    1 o  286.045   4.2600  468.490   13.946  493.849   19.803  443.538   19.643  293.603   5.8935  278.230   6.1688 15.37256 8.531562 
1 1 1   -8   -2    2 o  273.836   3.9391  429.331   12.345  445.736   17.449  412.891   17.468  278.945   5.4657  268.460   5.6854 10.48596 7.886544 
1 1 1   -8   -2    3 o  350.404   5.0198  703.301   20.130  706.444   28.535  700.187   28.402  351.009   7.1034  349.452   7.1018 1.557678 10.04463 
1 1 1   -8   -2    4 o  358.015   5.0009  734.265   20.490  805.435   29.695  669.576   28.311  374.774   6.9233  341.673   7.2400 33.10074 10.01746 
1 1 1   -8   -2    5 o  379.833   5.7868  826.959   25.155  872.901   36.085  783.525   35.087  389.930   8.0861  369.396   8.2995 20.53357 11.58733 
1 1 1   -8   -2    6 o  404.402   6.2766  937.963   29.049  916.618   40.946  959.593   41.218  399.301   8.9602  408.585   8.8147 -9.283752 12.56921 
1 1 1   -8   -2    7 o   91.495   6.0711   48.236   6.3211   35.774   9.7366   57.316   8.3106   77.946   11.240   99.627   7.3405 -21.68137 13.42439 
1 1 1   -8   -2    8 o   24.551   11.951 -18.9831   10.758 -20.2792   10.929   21.383   60.992   24.375   11.904   87.433   36.520 -63.05798 38.41171 
1 1 1   -8   -2    9 o  233.897   54.830  431.115  144.219  431.115  144.219   0.0000   0.0000  233.897   54.830  ?   ?  0.000000 54.83030 
1 1 1   -8   -2   10 o  170.895   4.0693  167.551   7.9588  167.485   11.926  167.604   10.687  170.586   6.1087  170.745   5.4688 -0.1591034 8.199049 
1 1 1   -8   -2   11 o  104.406   6.6988   63.212   7.9620   77.099   12.318   53.248   10.435  114.635   9.4743   95.062   9.7282 19.57244 13.57935 
1 1 1   -8   -2   12 o   22.074   10.690 -13.1109   8.3180 -32.7307   12.709   1.5901   11.001   23.235   11.607   36.180   15.334 -12.94511 19.23132 
1 1 1   -8   -2   13 f  147.257   4.9223  125.111   8.2954  211.131   13.120   67.819   10.707  190.914   6.0048  107.123   8.8118 83.79031 10.66332 
1 1 1   -8   -2   14 o   75.633   9.5350   34.430   8.0699   44.259   11.775   25.724   11.082   84.499   12.558   62.850   15.503 21.64950 19.95111 
1 1 1   -8   -1    1 o   81.485   5.2327   38.189   4.8540   30.524   6.7382   46.457   6.9983   72.479   8.2715   89.766   6.8642 -17.28720 10.74876 
1 1 1   -8   -1    2 o  339.303   4.6701  659.350   18.135  625.332   25.287  695.372   26.021  330.285   6.6898  348.305   6.5279 -18.02048 9.347002 
1 1 1   -8   -1    3 o  604.112   9.0195  2095.74   62.359  2243.92   88.010  1946.35   88.369  624.151   12.321  580.982   13.290 43.16882 18.12295 
1 1 1   -8   -1    4 o  340.194   4.8347  663.006   18.823  706.720   27.077  622.122   26.185  351.042   6.7397  329.339   6.9473 21.70291 9.679322 
1 1 1   -8   -1    5 o  183.247   2.8043  192.234   5.8812  199.283   8.4421  185.586   8.1978  186.536   3.9545  180.011   3.9792 6.525421 5.610032 
1 1 1   -8   -1    6 o  180.245   3.2328  186.032   6.6687  181.104   10.344  189.538   8.7239  177.753   5.0846  181.894   4.1908 -4.140686 6.589040 
1 1 1   -8   -1    7 o   65.119   9.4308   24.931   6.8237   24.288   9.8632   25.521   9.4505   63.462   13.960   65.215   13.117 -1.752457 19.15512 
1 1 1   -8   -1    8 o  118.372   4.8050   80.365   6.5093   39.970   8.9100  126.603   9.5327   82.657   9.5975  148.511   5.6087 -65.85358 11.11616 
1 1 1   -8   -1    9 o  264.924   3.7994  402.391   11.520  425.305   17.058  383.180   15.619  272.081   5.4781  258.291   5.2838 13.78958 7.611088 
1 1 1   -8   -1   10 o   40.398   13.447   9.2131   7.2753   17.104   10.315   1.4020   10.263   53.039   15.806   35.313   14.880 17.72557 21.70808 
1 1 1   -8   -1   11 o   60.728   12.058   22.538   8.0851   72.508   12.113 -17.6117   10.858  110.946   9.6356   24.958   12.116 85.98802 15.48015 
1 1 1   -8   -1   12 o   54.098   12.939   18.273   7.9031   5.6351   11.863   28.357   10.597   40.548   16.430   67.204   14.222 -26.65554 21.73029 
1 1 1   -8   -1   13 o  107.787   6.5077   67.811   7.9902  113.514   11.579   26.262   11.040  139.232   7.2919   63.743   15.323 75.48891 16.96940 
1 1 1   -8   -1   14 o   90.261   9.3761   49.003   9.5440   49.104   9.6117   41.948   80.573   90.326   9.4373   75.740   35.719 14.58630 36.94500 
1 1 1   -8    0    1 o  176.997   2.2569  179.302   4.5716  156.461   6.1218  208.099   6.8738  165.322   3.2356  190.663   3.1502 -25.34117 4.515800 
1 1 1   -8    0    2 o  236.201   3.3380  319.405   9.0233  324.023   12.826  314.880   12.697  237.845   4.7118  234.465   4.7319 3.380569 6.677680 
1 1 1   -8    0    3 o   71.915   6.4013   29.886   5.2133   4.8273   7.3025   55.933   7.4451   34.740   13.239   98.540   6.6405 -63.79996 14.81133 
1 1 1   -8    0    4 o  236.086   3.2779  319.125   8.8565  321.605   13.064  317.016   12.047  236.921   4.8182  235.245   4.4748 1.675735 6.575600 
1 1 1   -8    0    5 o  129.045   4.1316   95.391   6.1018   91.518   8.9567   98.746   8.3353  126.314   6.1958  131.238   5.5496 -4.924660 8.317828 
1 1 1   -8    0    6 o  152.136   3.8646  132.590   6.7287  115.374   9.5045  149.888   9.5273  141.815   5.8561  161.687   5.1487 -19.87224 7.797619 
1 1 1   -8    0    7 o  276.359   45.817  526.162  139.835   0.0000   0.0000  526.162  139.835  ?   ?   276.359   45.817 0.000000 45.81733 
1 1 1   -8    0    8 o   46.176   15.385   11.948   9.5229  117.992  106.350   11.091   9.5613  129.711   50.242   45.096   15.415 84.61520 52.55385 
1 1 1   -8    0    9 o  182.732   3.8515  191.518   8.0546  279.298   12.071  121.059   10.814  220.532   4.7826  144.967   6.5183 75.56470 8.084636 
1 1 1   -8    0   10 o   64.929   11.214   25.414   8.0317   43.424   11.946   10.556   10.850   84.842   12.693   45.026   16.330 39.81512 20.68273 
1 1 1   -8    0   11 o   57.556   12.627   20.506   8.0886   87.023   12.191 -31.7985   10.811  121.702   8.8127   20.474   10.295 101.2277 13.55169 
1 1 1   -8    0   12 o   29.863   12.979  -0.4525   8.2632   20.098   11.644 -21.3003   11.728   55.841   16.829   24.829   12.170 31.01155 20.76785 
1 1 1   -8    0   13 f   52.524   13.170   17.632   7.9023 -10.0499   11.510   42.317   10.869   28.868   13.579   82.773   11.808 -53.90535 17.99536 
1 1 1   -8    0   14 o   93.144   10.601   53.228   11.100   53.228   11.100   0.0000   0.0000   93.144   10.601  ?   ?  0.000000 10.60144 
1 1 1   -8    1    1 o  287.554   3.9647  473.484   13.047  441.246   18.094  508.403   18.831  277.490   5.6976  297.872   5.5240 -20.38199 7.935849 
1 1 1   -8    1    2 o   29.107   11.791   2.0051   6.1075   8.0200   8.7661  -3.6690   8.5141   40.732   14.692   28.502   12.743 12.22989 19.44857 
1 1 1   -8    1    3 o  105.940   5.2139   64.317   6.3214   70.908   9.6403   59.345   8.3729  110.881   7.6436  101.435   7.2605 9.445442 10.54225 
1 1 1   -8    1    4 o  140.629   3.7824  113.267   6.0875  100.843   8.1723  128.755   9.1244  132.633   5.3839  149.872   5.3197 -17.23874 7.568672 
1 1 1   -8    1    5 o   90.058   6.2519   46.762   6.4037   45.158   9.0190   48.391   9.0938   88.119   9.0729   91.290   8.8137 -3.171570 12.64906 
1 1 1   -8    1    6 o  176.121   3.5045  177.684   7.0638  172.128   10.087  183.031   9.8954  173.244   5.0875  178.666   4.8394 -5.421448 7.021558 
1 1 1   -8    1    7 o   69.456   13.585   29.076   10.412   29.098   10.546   28.210   65.612   69.449   13.754   90.768   37.893 -21.31846 40.31215 
1 1 1   -8    1    8 o  180.443   5.4635  187.106   11.283  159.246  123.954  187.339   11.330  138.217   54.044  180.553   5.4829 -42.33618 54.32176 
1 1 1   -8    1    9 o  127.338   5.3654   93.293   7.8191  193.344   11.394   4.2482   10.749  183.303   5.4316   38.520   15.629 144.7824 16.54576 
1 1 1   -8    1   10 o   81.438   8.3648   39.009   7.6854   54.493   10.640   22.117   11.113   95.948   9.8281   59.233   16.011 36.71532 18.78718 
1 1 1   -8    1   11 o   63.918   10.673   24.839   7.5323   18.630   10.514   31.384   10.796   54.127   15.915   70.808   13.818 -16.68050 21.07690 
1 1 1   -8    1   12 o   29.193   12.655  -0.1469   7.8146   52.747   10.461 -66.9477   11.755   93.619   9.9141  ?   ?  0.000000 9.914109 
1 1 1   -8    1   13 o  135.974   9.4386  111.166   14.597  113.603   14.798   23.131   88.951  137.443   9.4651   71.052   34.535 66.39076 35.80871 
1 1 1   -8    2    1 o  349.411   5.0705  699.511   20.276  778.285   29.535  629.287   27.886  368.348   7.0062  331.176   7.3575 37.17175 10.15964 
1 1 1   -8    2    2 o  504.150   7.8877  1459.39   45.510  1394.22   63.787  1526.96   64.950  491.873   11.331  514.853   11.023 -22.98010 15.80843 
1 1 1   -8    2    3 o  402.799   5.7055  930.294   26.301  891.418   36.851  970.662   37.551  393.875   8.1751  411.049   7.9823 -17.17410 11.42579 
1 1 1   -8    2    4 o  190.782   3.5842  208.469   7.8259  239.067   11.817  184.567   10.444  204.212   5.0564  179.429   5.0862 24.78258 7.171902 
1 1 1   -8    2    5 o   91.339   7.2990   48.256   7.5661   73.159   11.273   27.843   10.207  112.361   8.8378   68.070   13.578 44.29159 16.20074 
1 1 1   -8    2    6 o  275.245   3.9762  434.225   12.525  445.804   17.521  422.123   17.912  278.685   5.4933  271.138   5.7725 7.546722 7.968576 
1 1 1   -8    2    7 o  167.129   5.2666  160.422   10.073  161.767   10.161   83.706   76.754  167.825   5.2905  112.655   42.924 55.17016 43.24914 
1 1 1   -8    2    8 o   99.014   6.2312   56.700   7.0250   77.476   9.7324   34.100   10.151  115.577   7.3966   75.339   12.189 40.23820 14.25766 
1 1 1   -8    2    9 o  104.265   5.8422   62.897   6.9433   52.336   8.9305   79.037   11.040   94.518   8.3415  116.295   8.3505 -21.77653 11.80303 
1 1 1   -8    2   10 o  143.164   4.4653  118.010   7.3162  150.217   9.5095   71.294   11.453  161.359   5.1495  109.832   9.1961 51.52751 10.53971 
1 1 1   -8    2   11 o   18.808   9.5186 -33.7119   10.128 -72.2542   15.273  -3.4555   13.532  ?   ?    35.576   15.974 0.000000 15.97359 
1 1 1   -8    2   12 o  123.036   6.2165   88.518   8.7251  138.120   13.115   49.135   11.686  153.221   7.4792   89.015   11.759 64.20560 13.93621 
1 1 1   -8    2   13 o   27.219   13.313 -21.7192   13.824 -21.7192   13.824   0.0000   0.0000   27.219   13.313  ?   ?  0.000000 13.31338 
1 1 1   -8    3    1 o  291.073   4.2140  485.300   14.038  495.272   19.942  475.505   19.764  293.904   5.9288  287.972   5.9968 5.931519 8.432842 
1 1 1   -8    3    2 f  134.070   4.0965  102.966   6.2856   77.764   8.9220  127.800   8.8566  116.214   6.7371  149.318   5.1827 -33.10358 8.499975 
1 1 1   -8    3    4 o  127.368   4.8577   93.016   7.0809   85.638   9.8476  100.914   10.189  121.871   7.0911  132.373   6.7481 -10.50187 9.788748 
1 1 1   -8    3    5 o   84.287   8.3237   41.330   7.9244   74.134   11.779   14.205   10.711  112.971   9.1900   49.940   16.301 63.03061 18.71285 
1 1 1   -8    3    6 o   25.960   11.681  -3.4537   7.2795  -5.4494   9.0829   0.1304   12.172   28.143   12.815   37.388   15.995 -9.244989 20.49589 
1 1 1   -8    3    7 o   20.032   10.161 -43.1791   11.983   10.160  108.298 -43.8402   12.057   96.105   43.952   20.020   10.159 76.08541 45.11079 
1 1 1   -8    3    8 f  119.234   4.5475   81.725   6.2055   90.552   7.4083   60.969   11.361  125.425   5.1610  101.675   9.8882 23.75002 11.15406 
1 1 1   -8    3    9 o  140.230   5.1539  113.405   8.2713  138.134   11.541   87.288   11.861  154.402   6.5311  121.920   8.5544 32.48267 10.76258 
1 1 1   -8    3   10 o   69.461   11.236   29.558   8.6268   36.357   12.782   23.870   11.691   75.294   15.354   60.458   16.456 14.83669 22.50634 
1 1 1   -8    3   11 o   99.465   7.5745   58.494   8.5574   98.735   12.958   27.373   11.396  128.661   8.8543   64.311   15.635 64.35000 17.96809 
1 1 1   -8    3   12 o   32.104   14.944  -7.8761   13.346  -8.3411   13.529   8.9413   81.361   32.119   14.983   65.261   32.000 -33.14191 35.33386 
1 1 1   -8    4    1 o  255.085   4.6749  372.881   13.648  372.881   13.648   0.0000   0.0000  255.085   4.6749  ?   ?  0.000000 4.674876 
1 1 1   -8    4    2 o  131.318   4.9232   98.858   7.3990  153.196   11.326   58.406   9.7723  163.395   6.0568  100.389   8.5885 63.00663 10.50939 
1 1 1   -8    4    3 o   18.044   9.0374 -22.4427   7.9390 -44.1470   11.386  -1.9055   11.076  ?   ?    34.333   14.973 0.000000 14.97307 
1 1 1   -8    4    4 o  118.221   5.2478   80.206   7.1002   80.640   9.5027   79.658   10.683  118.195   7.0572  117.326   8.0039 0.8691940 10.67083 
1 1 1   -8    4    5 o  129.162   7.2633   96.415   10.693   0.0000   0.0000   96.415   10.693  ?   ?   129.162   7.2633 0.000000 7.263266 
1 1 1   -8    4    6 o  137.399   5.6940  108.612   8.9536  109.511   9.0164   44.747   75.987  137.965   5.7104   95.603   40.396 42.36215 40.79750 
1 1 1   -8    4    7 o  ?   ?  -48.7936   11.806   63.015   92.252 -50.6551   11.903   99.657   43.341  ?   ?  0.000000 43.34121 
1 1 1   -8    4    8 o   90.332   7.5593   47.768   7.7430   68.466   11.211   28.892   10.706  107.734   9.1807   68.008   14.214 39.72626 16.92084 
1 1 1   -8    4    9 o   43.168   14.736   10.986   8.7372   27.787   14.178   0.7005   11.094   64.672   18.322   35.183   15.165 29.48865 23.78366 
1 1 1   -8    4   10 o   54.275   13.404   18.942   8.2765   8.6986   11.967   28.335   11.459   42.543   16.745   65.604   15.507 -23.06031 22.82250 
1 1 1   -8    4   11 o   23.946   11.571 -13.2213   9.6125 -23.6151   13.499  -2.5277   13.692   26.243   12.902   35.440   15.976 -9.196745 20.53502 
1 1 1   -8    4   12 o  ?   ?  -64.3099   13.613 -64.3099   13.613   0.0000   0.0000  ?   ?   ?   ?  0.000000      ? 
1 1 1   -8    5    1 o  153.709   3.9293  135.365   6.9121  145.882   9.7899  124.912   9.7606  159.482   5.3637  147.548   5.7802 11.93449 7.885473 
1 1 1   -8    5    2 o   88.907   6.3399   45.629   6.4086   97.258   8.7667 -13.6225   9.3917  130.160   5.8852   24.234   11.640 105.9263 13.04360 
1 1 1   -8    5    4 o  143.282   4.1716  117.755   6.8405   99.778   8.4818  151.204   11.570  131.766   5.6245  162.126   6.2356 -30.36046 8.397505 
1 1 1   -8    5    5 f  114.282   6.7458   75.575   8.7838  126.056   13.360   37.136   11.658  147.417   7.9479   78.334   13.491 69.08303 15.65780 
1 1 1   -8    5    6 o  156.398   4.6141  140.623   8.2588  180.821   12.150  106.103   11.260  177.065   5.9960  135.189   7.3048 41.87584 9.450487 
1 1 1   -8    5    7 o  131.417   7.5772  100.759   11.348   0.0000   0.0000  100.759   11.348  ?   ?   131.417   7.5772 0.000000 7.577165 
1 1 1   -8    5    8 o  109.194   10.081   71.305   12.456   71.305   12.456   0.0000   0.0000  109.194   10.081  ?   ?  0.000000 10.08078 
1 1 1   -8    5    9 f   30.472   13.128   0.4741   8.3057   31.275   11.873 -29.0474   11.623   69.088   15.408   22.189   11.087 46.89963 18.98224 
1 1 1   -8    5   10 o   70.421   10.736   30.816   8.3787  -0.1689   11.060   72.549   12.836   33.646   14.810  108.796   10.437 -75.14993 18.11819 
1 1 1   -8    5   11 o   68.606   12.527   30.562   9.4733   30.175   9.5251   65.850   90.939   68.054   12.697   68.146   33.498 -0.9175873E-01 35.82384 
1 1 1   -8    6    1 o  146.863   3.7496  123.601   6.3022  163.240   8.3075   69.859   9.6730  168.740   4.3018  109.885   7.7412 58.85398 8.856153 
1 1 1   -8    6    2 o   85.277   7.0171   42.140   6.7876   59.560   8.8139   16.753   10.640  101.380   7.6530   53.045   16.109 48.33437 17.83487 
1 1 1   -8    6    4 o  168.935   6.3824  164.528   12.340  164.528   12.340   0.0000   0.0000  168.935   6.3824  ?   ?  0.000000 6.382422 
1 1 1   -8    6    5 o  185.274   6.0168  198.070   12.758  199.334   12.848  108.809  107.985  185.858   6.0402  110.662   47.501 75.19588 47.88328 
1 1 1   -8    6    6 o   75.454   14.999   35.746   12.496   10.554   76.957   36.428   12.664   78.458   36.301   76.161   15.063 2.297295 39.30228 
1 1 1   -8    6    7 o   90.272   8.9985   48.473   9.1727   30.626   14.364   60.762   11.919   67.846   18.146  100.506   10.518 -32.65973 20.97427 
1 1 1   -8    6    8 o   99.477   7.3501   58.356   8.3086   37.883   10.767   88.494   13.063   77.781   12.520  121.497   9.4697 -43.71568 15.69826 
1 1 1   -8    6    9 o   75.559   35.970   74.826   85.447   0.0000   0.0000   74.826   85.447  ?   ?    75.559   35.970 0.000000 35.96991 
1 1 1   -8    6   10 o   33.813   13.435   5.1992   7.7717   2.7667   9.7231   9.5029   12.933   33.745   14.363   42.549   17.185 -8.804008 22.39659 
1 1 1   -8    6   11 o   44.362   14.788   13.519   8.7982   13.519   8.7982   0.0000   0.0000   44.362   14.788  ?   ?  0.000000 14.78826 
1 1 1   -8    7    1 o   97.262   6.4455   54.681   7.1340   84.117   10.243   26.957   9.9412  120.548   7.4615   66.660   13.494 53.88780 15.41941 
1 1 1   -8    7    2 o   26.818   12.048  -3.4041   7.7085 -21.1949   11.133   12.980   10.684   24.255   11.882   48.010   16.296 -23.75438 20.16725 
1 1 1   -8    7    3 o   55.889   11.881   19.040   7.3654   64.823   10.894 -19.5106   9.9965  105.169   9.1419   22.783   11.181 82.38522 14.44233 
1 1 1   -8    7    4 o  120.685   5.4842   83.973   7.5746   98.327   10.644   69.247   10.781  130.056   7.1792  108.637   8.7455 21.41862 11.31482 
1 1 1   -8    7    5 o   92.509   8.7473   50.558   9.1510   17.870   14.670   71.378   11.708   54.450   19.070  109.801   9.4080 -55.35135 21.26418 
1 1 1   -8    7    6 o   76.285   10.944   35.454   9.2807   45.617   13.382   26.037   12.882   85.087   14.246   62.748   17.355 22.33855 22.45287 
1 1 1   -8    7    7 o   75.558   8.3165   34.126   7.0724   45.072   8.6412   11.916   12.309   86.727   8.8292   45.850   17.255 40.87740 19.38261 
1 1 1   -8    7    8 o   59.218   10.302   21.832   6.7283   23.171   7.9860   18.555   12.490   60.244   12.004   52.232   17.620 8.012032 21.32071 
1 1 1   -8    7    9 o   26.362   11.857  -2.0566   7.4913 -25.4393   9.0415   49.145   13.379   18.665   9.3893   86.069   14.069 -67.40418 16.91441 
1 1 1   -8    7   10 o   57.517   29.200   6.7372  100.407   0.0000   0.0000   6.7372  100.407  ?   ?    57.517   29.200 0.000000 29.20022 
1 1 1   -8    8    1 o   63.801   10.629   24.398   7.4879   35.563   11.257   15.537   10.028   76.522   13.339   50.773   15.680 25.74846 20.58625 
1 1 1   -8    8    2 o   21.282   10.304 -12.2912   7.7200 -25.0073   11.485  -1.8089   10.427   23.487   11.613   32.807   14.412 -9.319601 18.50859 
1 1 1   -8    8    3 o   97.314   6.5514   55.083   7.2540   45.803   10.427   63.787   10.099   87.508   10.629  104.188   8.5444 -16.67984 13.63779 
1 1 1   -8    8    4 o   92.516   10.150   51.239   10.570   51.768   10.656   18.770   83.531   92.985   10.180   78.929   36.953 14.05611 38.32911 
1 1 1   -8    8    5 o   24.087   11.857 -22.2650   11.531   6.0389   66.057 -23.1545   11.711   68.957   32.466   24.088   11.876 44.86905 34.57005 
1 1 1   -8    8    6 o   52.444   11.665   17.400   6.8202  -4.3800   8.3936   59.723   11.701   26.714   12.224   98.961   10.491 -72.24638 16.10895 
1 1 1   -8    8    7 o  102.263   6.0739   61.406   7.0767   72.874   8.4320   34.082   13.015  111.153   6.6591   70.396   16.451 40.75701 17.74761 
1 1 1   -8    8    8 o   98.454   7.7177   58.218   8.6263   71.239   10.797   35.230   14.345  108.224   8.7929   69.365   17.937 38.85844 19.97636 
1 1 1   -8    8    9 o   64.406   11.021   26.800   7.8318   23.012   9.4952   34.861   13.852   57.267   14.479   67.921   17.657 -10.65474 22.83432 
1 1 1   -8    9    1 o  139.003   4.5764  111.195   7.2803  145.824   10.823   82.574   9.8391  158.873   5.9524  119.066   7.2551 39.80691 9.384473 
1 1 1   -8    9    2 o  186.226   4.0267  199.479   8.5820  248.952   13.457  165.565   11.142  207.517   5.6663  169.205   5.7536 38.31258 8.075341 
1 1 1   -8    9    3 o   57.662   11.757   20.657   7.4953   22.216   10.257   18.870   10.980   58.713   15.160   54.143   16.347 4.569912 22.29461 
1 1 1   -8    9    4 o   85.340   11.800   44.968   11.216  -3.9311   66.818   46.386   11.378   65.859   31.478   86.709   11.770 -20.84992 33.60602 
1 1 1   -8    9    5 f   31.141   12.809   2.8995   7.3431   5.5974   10.155  -0.0569   10.631   37.478   15.196   33.293   14.590 4.184898 21.06624 
1 1 1   -8    9    6 o   17.857   9.0232 -27.9371   8.8924 -44.4917   11.234  -0.1648   14.551  ?   ?    37.477   16.714 0.000000 16.71383 
1 1 1   -8    9    7 o   82.194   9.0443   41.481   8.3670   86.273   10.367 -42.2270   14.172  119.949   7.5908   22.379   11.318 97.57043 13.62756 
1 1 1   -8    9    8 o   28.289   12.685  -1.1596   8.5040   15.860   10.942 -27.1222   13.514   46.915   16.467   24.544   12.214 22.37161 20.50241 
1 1 1   -8    9    9 f   84.239   10.194   45.741   9.6280   45.809   9.6537   32.898  131.912   84.282   10.217   52.895   27.259 31.38745 29.11108 
1 1 1   -8   10    1 o   92.271   6.6127   49.738   6.9367   44.302   9.5299   55.864   10.116   85.971   9.8644   96.908   9.2330 -10.93711 13.51126 
1 1 1   -8   10    2 o   91.656   6.4493   49.150   6.7219   62.628   9.0807   32.814   9.9976  103.034   7.7578   72.518   12.497 30.51588 14.70942 
1 1 1   -8   10    3 o   85.946   9.1980   44.480   8.9068   44.777   8.9541   16.560   86.761   86.227   9.2164   71.003   34.418 15.22414 35.63019 
1 1 1   -8   10    4 o   34.412   13.709   5.0299   8.1119   17.061   10.867 -10.1097   12.190   50.493   16.416   29.471   13.897 21.02217 21.50885 
1 1 1   -8   10    5 o   46.798   13.342   14.508   7.4944 -12.5537   10.087   47.849   11.197   24.861   11.973   87.028   11.525 -62.16709 16.61845 
1 1 1   -8   10    6 o   81.901   7.9097   40.635   7.3217   46.298   9.7019   33.143   11.159   86.076   10.037   69.582   14.484 16.49322 17.62215 
1 1 1   -8   10    7 o   47.726   14.340   16.155   8.4645   33.381   11.369  -5.2701   12.679   68.531   14.919   31.215   14.542 37.31581 20.83371 
1 1 1   -8   10    8 o   24.962   12.280 -18.3295   12.296 -18.8909   12.360   35.905  121.478   24.869   12.249   51.949   26.742 -27.07989 29.41420 
1 1 1   -8   11    1 o   59.734   11.975   22.446   7.9012   53.252   11.842  -2.2724   10.608   93.106   11.348   31.921   14.251 61.18529 18.21721 
1 1 1   -8   11    2 o   27.034   12.982 -14.0518   11.661 -14.6821   11.743   30.483   98.712   26.902   12.946   71.596   35.135 -44.69381 37.44397 
1 1 1   -8   11    3 o  105.501   8.7476   67.134   10.467   27.871   86.368   67.719   10.544   66.915   32.843  105.945   8.7754 -39.02962 33.99523 
1 1 1   -8   11    4 o   88.555   7.8842   47.226   7.9068   72.977   10.825   17.774   11.577  109.652   8.6973   50.364   16.964 59.28714 19.06318 
1 1 1   -8   11    5 o   30.984   12.821   3.4117   7.4164   7.2470   10.527  -0.3681   10.450   37.987   15.446   31.727   14.156 6.259640 20.95172 
1 1 1   -8   11    6 o   41.519   13.356   11.899   7.2058 -10.2512   9.8490   37.412   10.570   24.849   11.932   74.185   12.920 -49.33589 17.58639 
1 1 1   -8   11    7 o   57.843   11.947   23.008   7.6472   32.230   9.9264   9.5451   11.994   67.409   13.339   39.087   16.250 28.32211 21.02343 
1 1 1   -8   12    1 o   55.491   15.542   20.835   10.263   20.835   10.263   0.0000   0.0000   55.491   15.542  ?   ?  0.000000 15.54214 
1 1 1   -8   12    2 o   20.844   9.9953  -8.5739   6.8607  -2.9010   9.0611 -16.1953   10.503   28.485   12.904   24.063   11.734 4.422083 17.44143 
1 1 1   -8   12    3 o   34.117   13.098   6.1625   7.1810   12.759   9.7699  -1.5885   10.590   43.851   15.544   31.306   14.087 12.54453 20.97774 
1 1 1   -8   12    4 o   52.005   12.126   18.139   7.0845  -5.0059   9.4667   47.601   10.681   27.180   12.630   85.941   11.120 -58.76082 16.82765 
1 1 1   -8   12    5 o   69.268   9.3299   30.453   7.2081   28.076   9.3780   33.885   11.268   63.358   13.354   68.351   14.830 -4.992443 19.95701 
1 1 1   -8   13    1 o   23.571   11.600 -19.4631   11.006 -19.6635   11.063  -0.2628  108.294   23.593   11.614   61.091   30.940 -37.49773 33.04837 
1 1 1   -8   13    2 o   54.961   17.073   22.509   11.869   22.183   11.924   57.613  123.745   54.532   17.141   60.724   30.977 -6.191982 35.40277 
1 1 1   -8   13    3 o   65.087   10.599   27.452   7.6236   20.057   11.014   34.255   10.563   51.372   16.510   70.359   13.610 -18.98717 21.39711 
1 1 1   -7  -21    1 o   33.895   12.110   5.8074   5.9416   13.824   9.4514   0.5692   7.6400   48.407   15.267   30.198   12.787 18.20894 19.91459 
1 1 1   -7  -21    2 o   86.554   5.1284   43.197   5.0574   66.937   8.8460   31.669   6.1641  107.473   7.2341   73.712   7.4072 33.76034 10.35365 
1 1 1   -7  -21    3 o   99.336   4.0420   56.610   4.5952   43.703   7.2047   65.461   5.9663   86.725   7.3276  106.757   4.8833 -20.03184 8.805668 
1 1 1   -7  -20    1 o   83.322   5.7133   40.091   5.4151  -8.8151   8.8634   69.218   6.8401   25.592   11.999  109.758   5.4454 -84.16603 13.17704 
1 1 1   -7  -20    2 o   43.621   9.0617   11.409   4.3759   26.143   7.4985   3.8007   5.3887   66.388   10.195   30.065   11.393 36.32323 15.28869 
1 1 1   -7  -20    3 o   58.477   6.5228   19.921   4.2910   27.079   8.0539   17.083   5.0706   67.460   10.796   53.732   8.5307 13.72765 13.75952 
1 1 1   -7  -20    4 o   76.892   5.2969   34.121   4.6328   17.299   8.2554   41.854   5.5973   53.311   13.513   85.136   5.7789 -31.82574 14.69686 
1 1 1   -7  -20    5 o  137.549   2.6664  108.370   4.1975   31.729   7.0754  149.992   5.2141   73.611   8.5584  161.813   2.8156 -88.20161 9.009650 
1 1 1   -7  -20    6 o   73.969   6.3073   31.711   5.2884   30.103   9.7479   32.381   6.2954   70.770   12.492   74.565   7.4779 -3.794899 14.55930 
1 1 1   -7  -19    1 o  116.490   3.4380   77.760   4.5834   67.662   8.3600   82.100   5.4805  108.233   6.7834  119.666   4.0018 -11.43329 7.875872 
1 1 1   -7  -19    2 f   57.172   6.0392   18.992   3.8917   61.555   7.0889   0.6299   4.6561  103.321   6.0212   24.116   10.083 79.20514 11.74427 
1 1 1   -7  -19    3 o   46.688   8.4030   12.954   4.3248  -6.5796   7.7714   21.718   5.2053   24.758   11.484   60.930   7.6322 -36.17176 13.78854 
1 1 1   -7  -19    4 o  141.041   2.1108  113.892   3.4072   45.235   6.9583  135.545   3.9077   88.389   6.9344  153.861   2.2192 -65.47239 7.280801 
1 1 1   -7  -19    5 o   74.950   5.3693   32.422   4.5751   43.715   9.0837   28.583   5.2958   86.462   9.3277   70.174   6.6746 16.28779 11.46980 
1 1 1   -7  -19    6 o  198.298   2.2739  225.157   5.1603  197.350   10.306  234.461   5.9615  185.436   4.8563  202.335   2.5744 -16.89915 5.496470 
1 1 1   -7  -19    7 o   75.825   4.8995   33.139   4.2290   50.030   8.9932   28.343   4.7918   92.678   8.5762   69.955   6.0446 22.72229 10.49231 
1 1 1   -7  -19    8 f   21.554   9.8662  -3.7260   5.4742   45.655   65.257  -4.0759   5.4935   94.997   38.520   21.312   9.8024 73.68533 39.74766 
1 1 1   -7  -18    1 o   93.007   3.3157   49.553   3.5294   83.824   7.2352   38.851   4.0430  120.870   5.2303   82.211   4.3122 38.65931 6.778730 
1 1 1   -7  -18    2 o   22.145   10.015  -2.9779   5.4315 -28.1615   9.8048   8.1717   6.5239   19.901   9.9786   38.412   12.731 -18.51143 16.17556 
1 1 1   -7  -18    3 o  100.299   4.2601   57.671   4.8901   45.853   7.5322   66.282   6.4293   88.955   7.4677  107.476   5.2270 -18.52020 9.115277 
1 1 1   -7  -18    4 o   37.099   10.549   8.1678   4.6910   60.072   9.9516  -6.6601   5.3190  101.705   8.6313   18.965   9.0129 82.73946 12.47923 
1 1 1   -7  -18    5 o  157.851   2.1476  142.652   3.8797  168.477   8.9557  136.686   4.3046  171.394   4.5657  154.503   2.4344 16.89047 5.174163 
1 1 1   -7  -18    6 o  118.794   2.6123   80.814   3.5516   78.463   7.6337   81.464   4.0123  116.884   5.7066  119.258   2.9397 -2.373642 6.419314 
1 1 1   -7  -18    7 o   81.230   4.8173   37.992   4.4584   28.285   9.0600   41.094   5.1214   68.792   11.941   84.437   5.3271 -15.64436 13.07521 
1 1 1   -7  -18    9 o   81.298   5.7485   38.172   5.3141   28.155   9.4687   42.778   6.4206   68.425   12.554   85.972   6.5755 -17.54699 14.17186 
1 1 1   -7  -18   10 o   88.308   4.7944   44.899   4.8272   70.296   9.5347   36.147   5.5976  110.129   7.6117   79.019   6.2406 31.11028 9.842894 
1 1 1   -7  -17    1 o  118.385   2.9708   80.251   4.0250   66.780   63.118   80.306   4.0333  107.919   39.348  118.425   2.9759 -10.50633 39.46053 
1 1 1   -7  -17    2 o  209.698   2.7072  251.770   6.4969  191.185   82.800  252.146   6.5170  167.988   42.913  209.854   2.7135 -41.86592 42.99842 
1 1 1   -7  -17    3 o  192.697   2.4736  212.587   5.4550  168.785   76.595  212.810   5.4689  157.859   41.754  192.798   2.4786 -34.93852 41.82758 
1 1 1   -7  -17    4 o  166.409   2.2625  158.532   4.3089  142.227   70.276  158.593   4.3170  144.918   40.698  166.441   2.2663 -21.52357 40.76078 
1 1 1   -7  -17    5 f  169.221   2.0517  163.925   3.9734  135.028   68.605  164.022   3.9801  140.793   40.442  169.271   2.0545 -28.47768 40.49373 
1 1 1   -7  -17    6 o  107.465   1.4760   66.099   1.8153   85.064   56.554   66.080   1.8162  114.122   37.467  107.449   1.4770 6.672935 37.49607 
1 1 1   -7  -17    7 o  168.531   2.3472  162.622   4.5271   57.655   8.6693  201.978   5.3084   99.779   7.6501  187.814   2.4697 -88.03470 8.038900 
1 1 1   -7  -17    8 o  145.005   5.5023  120.731   9.1311  120.731   9.1311   0.0000   0.0000  145.005   5.5023  ?   ?  0.000000 5.502262 
1 1 1   -7  -17    9 o  108.563   3.5833   67.546   4.4520   69.885   9.0463   66.799   5.1142  109.933   7.2306  107.932   4.1403 2.000374 8.332115 
1 1 1   -7  -17   10 o  114.348   3.0636   74.912   4.0092   60.765   8.4382   79.036   4.5563  102.449   7.2436  117.437   3.3901 -14.98795 7.997616 
1 1 1   -7  -17   11 o  147.359   3.0353  124.420   5.1189   93.250   75.702  124.563   5.1307  115.431   42.918  147.443   3.0405 -32.01295 43.02571 
1 1 1   -7  -16    1 o  337.457   7.0445  653.462   27.206  652.461   27.588  688.901  164.132  337.184   7.1491  326.713   45.099 10.47119 45.66180 
1 1 1   -7  -16    2 o   52.820   13.917   16.728   8.5303   16.943   8.5550 -20.3225  112.240   53.145   13.905  102.970   46.135 -49.82583 48.18496 
1 1 1   -7  -16    3 o  138.952   4.9410  110.654   7.8573  111.341   7.8740 -51.0084  120.837  139.383   4.9362  100.352   46.090 39.03043 46.35312 
1 1 1   -7  -16    4 o  299.671   6.0500  515.170   20.749  515.758   20.933  482.085  156.980  299.836   6.1002  262.168   54.114 37.66739 54.45661 
1 1 1   -7  -16    5 o  406.265   8.4881  949.644   39.466  951.597   40.232  899.814  203.211  406.641   8.6448  361.547   50.489 45.09421 51.22404 
1 1 1   -7  -16    6 o  101.517   3.4288   59.030   3.9836   31.178   65.486   59.133   3.9910   93.351   38.306  101.605   3.4321 -8.254059 38.45941 
1 1 1   -7  -16    7 f  167.928   1.7627  161.413   3.3876  117.460   8.1852  170.498   3.7212  143.106   4.9977  172.585   1.8840 -29.47960 5.341068 
1 1 1   -7  -16    8 f  197.512   2.8315  223.415   6.4005  166.963   80.632  223.773   6.4208  153.366   43.778  197.670   2.8382 -44.30405 43.86961 
1 1 1   -7  -16    9 o   41.139   12.131   10.006   6.1010 -14.8440   65.638   10.222   6.1275   77.386   34.924   41.529   12.132 35.85687 36.97086 
1 1 1   -7  -16   10 o   26.544   10.832   1.5470   5.2005   4.4231   10.034   0.4908   6.0809   38.018   15.214   27.131   11.444 10.88766 19.03708 
1 1 1   -7  -16   11 o  138.812   7.1215  111.289   11.275  111.289   11.275   0.0000   0.0000  138.812   7.1215  ?   ?  0.000000 7.121490 
1 1 1   -7  -16   12 o  216.055   5.6628  268.374   14.002  268.374   14.002   0.0000   0.0000  216.055   5.6628  ?   ?  0.000000 5.662781 
1 1 1   -7  -15    1 o   82.527   4.2412   39.105   3.9922   30.008   6.6833   44.151   4.9778   71.840   8.2804   87.651   4.9828 -15.81185 9.664053 
1 1 1   -7  -15    2 o  145.330   4.1840  120.954   6.9589  120.954   6.9589   0.0000   0.0000  145.330   4.1840  ?   ?  0.000000 4.183990 
1 1 1   -7  -15    3 o  209.601   2.5529  251.473   6.1238  284.975   10.216  232.685   7.6505  223.075   4.0016  201.597   3.3160 21.47786 5.196990 
1 1 1   -7  -15    4 o  312.817   4.2845  560.497   15.339  558.146   22.218  562.638   21.202  311.990   6.2226  313.275   5.9135 -1.284302 8.584310 
1 1 1   -7  -15    5 o   30.619   10.557   4.8894   4.4879  -0.0508   9.7243   6.2264   5.0589   33.641   14.342   33.764   11.212 -0.1229057 18.20422 
1 1 1   -7  -15    6 o  280.895   6.2647  452.709   20.139  452.709   20.139   0.0000   0.0000  280.895   6.2647  ?   ?  0.000000 6.264663 
1 1 1   -7  -15    7 o   32.119   14.004  -1.7332   9.6830  -1.4800   9.7125 -43.2611  124.374   32.373   14.071  101.385   46.636 -69.01253 48.71253 
1 1 1   -7  -15    8 o  179.348   4.0927  184.339   8.4006  184.483   8.4213  155.024  119.998  179.418   4.1012  147.605   54.188 31.81242 54.34275 
1 1 1   -7  -15    9 o  226.337   2.7467  293.368   7.1148  254.986   10.794  322.855   9.4610  210.878   4.4726  237.383   3.4825 -26.50574 5.668472 
1 1 1   -7  -15   10 o  134.298   3.1225  103.322   4.7992  114.083   69.258  103.271   4.8107  127.737   41.439  134.264   3.1308 -6.527519 41.55697 
1 1 1   -7  -15   11 o  121.452   3.7748   84.559   5.2468   59.566   8.6864   98.916   6.5835  101.390   7.5399  131.318   4.3806 -29.92762 8.720121 
1 1 1   -7  -15   12 o   69.782   7.6411   28.419   6.0026  107.971   10.828  -6.8750   7.2123  136.730   6.9425   23.319   10.899 113.4110 12.92190 
1 1 1   -7  -15   13 o  136.178   3.6034  106.332   5.6158   0.0000   0.0000  106.332   5.6158  ?   ?   136.178   3.6034 0.000000 3.603381 
1 1 1   -7  -14    1 o   65.516   5.8826   24.789   4.3637   12.617   7.3671   31.368   5.4161   46.277   13.241   73.701   6.4873 -27.42363 14.74448 
1 1 1   -7  -14    2 o  101.480   2.8296   58.946   3.2862   54.472   6.1583   60.727   3.8857   97.355   5.5502  102.996   3.2965 -5.641800 6.455362 
1 1 1   -7  -14    3 o  220.590   2.5611  278.515   6.4657  272.401   10.032  282.860   8.4564  218.115   4.0189  222.285   3.3241 -4.169769 5.215483 
1 1 1   -7  -14    4 o  349.673   4.9348  700.383   19.748  780.587   29.036  631.344   26.939  368.975   6.8760  331.812   7.0940 37.16318 9.879507 
1 1 1   -7  -14    5 f  194.261   3.9955  216.107   8.8830  216.107   8.8830   0.0000   0.0000  194.261   3.9955  ?   ?  0.000000 3.995544 
1 1 1   -7  -14    6 o   14.823   7.3809 -12.7423   4.9657 -15.6855   8.6529 -11.2970   6.0636   21.919   10.680   18.215   8.8897 3.703707 13.89576 
1 1 1   -7  -14    7 o   96.906   3.7390   53.785   4.1467   16.671   7.8948   67.925   4.8731   52.662   13.141  108.898   3.9101 -56.23577 13.71081 
1 1 1   -7  -14    8 o  164.976   1.6389  155.776   3.0943  173.377   6.7561  151.104   3.4809  173.989   3.3930  162.478   1.8720 11.51038 3.875103 
1 1 1   -7  -14    9 o  137.433   50.338  128.108  103.467   0.0000   0.0000  128.108  103.467  ?   ?   137.433   50.338 0.000000 50.33760 
1 1 1   -7  -14   10 o  158.794   4.6193  144.615   8.3947  145.276   8.4301   66.323   91.704  159.156   4.6282  112.362   45.628 46.79398 45.86182 
1 1 1   -7  -14   11 o   49.355   11.906   14.734   6.6473   54.189   84.515   14.489   6.6680  104.971   43.345   48.939   11.998 56.03127 44.97472 
1 1 1   -7  -14   12 o  118.327   4.0361   80.295   5.4657  146.128   11.210   59.762   6.2603  159.396   6.1448  101.854   5.3898 57.54256 8.173654 
1 1 1   -7  -14   13 o  145.366   3.6692  121.166   6.1043  140.378   10.366  110.968   7.5526  156.229   5.7978  139.019   4.7471 17.20970 7.493248 
1 1 1   -7  -14   14 o  220.758   3.0174  279.309   7.6233  283.639   11.980  276.364   9.8822  222.212   4.7109  219.471   3.9344 2.741333 6.137743 
1 1 1   -7  -13    1 o   22.602   9.7468  -0.5234   4.5869   0.5959   7.6464  -1.1526   5.7330   30.570   12.860   24.735   10.780 5.835081 16.78075 
1 1 1   -7  -13    2 o  153.928   1.7049  135.595   3.0033  146.091   5.8854  131.900   3.4923  159.756   3.2190  151.813   2.0100 7.942612 3.795002 
1 1 1   -7  -13    3 o  214.304   2.2873  262.846   5.6098  286.190   9.5708  250.629   6.9240  223.585   3.7403  209.253   2.8912 14.33220 4.727480 
1 1 1   -7  -13    4 o  309.388   4.3798  548.114   15.508  521.307   21.930  574.930   21.933  301.614   6.3531  316.768   6.0501 -15.15384 8.772979 
1 1 1   -7  -13    5 f   81.990   4.4704   38.611   4.1789   13.635   7.2194   51.197   5.1248   47.857   12.892   94.427   4.7575 -46.57043 13.74181 
1 1 1   -7  -13    6 o  150.529   2.0031  129.683   3.4508   93.266   5.9458  148.180   4.2375  127.620   4.0709  160.902   2.3012 -33.28168 4.676301 
1 1 1   -7  -13    7 o  187.101   1.9124  200.357   4.0950  187.215   6.4846  209.074   5.2813  180.831   3.1334  191.117   2.4146 -10.28548 3.955793 
1 1 1   -7  -13    9 o  134.154   2.7481  103.047   4.2192   72.582   7.3612  117.952   5.1490  112.333   5.7451  143.517   3.1349 -31.18336 6.544739 
1 1 1   -7  -13   10 o  135.859   5.6889  105.944   8.8454  106.554   8.8831   34.520   96.129  136.249   5.6968  105.552   45.049 30.69759 45.40739 
1 1 1   -7  -13   11 o   64.636   8.4225   24.494   6.0823 -32.7296   9.5980   62.896   7.8627   18.414   9.3128  104.376   6.6164 -85.96191 11.42387 
1 1 1   -7  -13   12 o  136.861   3.6442  107.370   5.7080   43.518   91.695  107.619   5.7191  102.764   43.932  137.019   3.6471 -34.25526 44.08265 
1 1 1   -7  -13   13 o  174.081   2.6151  173.586   5.2100  197.972   9.9058  164.260   6.1258  185.702   4.6610  169.301   3.1616 16.40120 5.632060 
1 1 1   -7  -13   14 o  107.531   4.7974   66.425   5.9039   72.794   9.7813   62.774   7.4050  111.974   7.6792  104.212   6.2375 7.762115 9.893238 
1 1 1   -7  -13   15 o   52.258   16.815   16.284   11.421   16.320   11.501   13.751   96.912   52.335   16.877   91.160   41.647 -38.82507 44.93642 
1 1 1   -7  -12    1 o  341.000   4.9603  665.852   19.358  655.188   27.584  676.201   27.173  338.134   7.1281  343.528   6.9117 -5.394165 9.928837 
1 1 1   -7  -12    2 o  234.300   2.6285  314.196   7.0481  342.797   10.979  294.147   9.1923  244.702   3.9204  226.683   3.5433 18.01894 5.284342 
1 1 1   -7  -12    3 f  254.959   3.4497  372.105   10.066  400.607   15.626  351.891   13.160  264.484   5.1625  247.901   4.6385 16.58318 6.940236 
1 1 1   -7  -12    4 o  107.628   2.0780   66.295   2.5595   90.565   6.0757   61.058   2.8222  125.769   4.2211  103.288   2.3875 22.48077 4.849498 
1 1 1   -7  -12    5 o  538.911   8.3929  1665.94   51.764  1638.19   72.998  1694.01   73.415  533.736   11.950  542.783   11.818 -9.047119 16.80742 
1 1 1   -7  -12    6 o  154.333   2.3754  136.326   4.1956  117.609   5.1883  171.696   7.1322  143.335   3.1628  173.176   3.5986 -29.84067 4.790978 
1 1 1   -7  -12    7 o  220.259   3.3076  277.746   8.3377  180.468   95.795  278.488   8.3694  166.726   47.759  220.553   3.3158 -53.82738 47.87369 
1 1 1   -7  -12    8 o   97.421   4.0738   54.358   4.5420   24.579   6.4762   83.184   6.3718   64.790   8.9751  120.500   4.6203 -55.70987 10.09452 
1 1 1   -7  -12    9 o  231.004   2.8369  305.520   7.5000  304.221   11.195  306.577   10.102  230.435   4.2452  231.353   3.8153 -0.9173889 5.707691 
1 1 1   -7  -12   10 o  236.597   4.1756  320.791   11.307   0.0000   0.0000  320.791   11.307  ?   ?   236.597   4.1756 0.000000 4.175629 
1 1 1   -7  -12   11 o  168.946   5.0510  163.764   9.7662  163.175   9.8066  234.845  107.749  168.640   5.0811  176.419   50.685 -7.779846 50.93881 
1 1 1   -7  -12   12 o  192.743   2.8473  212.798   6.2807  265.812   10.545  183.656   7.8187  215.279   4.2802  178.987   3.8169 36.29271 5.734905 
1 1 1   -7  -12   14 o  182.522   4.8744  191.399   10.182   0.0000   0.0000  191.399   10.182  ?   ?   182.522   4.8744 0.000000 4.874352 
1 1 1   -7  -12   15 o  106.782   5.7868   65.864   7.0455   89.405   10.623   47.379   9.4136  124.092   7.5158   89.781   9.2963 34.31077 11.95443 
1 1 1   -7  -12   16 o   82.715   39.092 -19.3871   97.450 -19.3871   97.450   0.0000   0.0000   82.715   39.092  ?   ?  0.000000 39.09230 
1 1 1   -7  -11    1 o  173.965   1.3310  173.186   2.6500  159.681   4.8655  178.882   3.1597  167.034   2.5452  176.801   1.5616 -9.767273 2.986060 
1 1 1   -7  -11    2 o   85.947   3.7045   42.286   3.6439   42.847   59.775   42.284   3.6507   99.398   37.879   85.945   3.7115 13.45247 38.05999 
1 1 1   -7  -11    4 o   93.548   3.4218   50.094   3.6634   40.481   5.8676   56.235   4.6898   83.836   6.1586   99.108   4.1347 -15.27209 7.417876 
1 1 1   -7  -11    5 o  127.886   2.0841   93.600   3.0503   78.719   4.1182  111.688   4.5403  117.271   3.0684  139.689   2.8400 -22.41825 4.181046 
1 1 1   -7  -11    6 o  405.569   6.8441  942.792   31.767  518.096  148.271  963.224   32.522  287.191   46.717  409.932   6.9322 -122.7410 47.22876 
1 1 1   -7  -11    7 o  274.446   5.2413  431.478   16.462   0.0000   0.0000  431.478   16.462  ?   ?   274.446   5.2413 0.000000 5.241252 
1 1 1   -7  -11    8 o  117.034   3.5558   78.424   4.7626   63.847   6.8990   91.694   6.5827  105.393   5.7414  126.525   4.5460 -21.13242 7.323261 
1 1 1   -7  -11    9 o   91.693   4.7424   48.302   4.9596   38.182   7.7186   55.418   6.4725   81.084   8.4415   98.145   5.7881 -17.06071 10.23527 
1 1 1   -7  -11   10 o  111.995   3.4520   71.837   4.4245   74.699   8.3167   70.708   5.2253  113.902   6.4060  111.090   4.1099 2.811920 7.611091 
1 1 1   -7  -11   11 o  181.065   4.3983  187.947   9.1141  187.927   9.1463  190.774  108.677  181.054   4.4141  160.130   51.905 20.92418 52.09225 
1 1 1   -7  -11   12 o   36.913   14.789   4.0829   9.4944   4.3045   9.5536 -13.6071   85.360   37.222   14.862   87.122   39.523 -49.89960 42.22548 
1 1 1   -7  -11   13 o   46.039   15.359   11.973   9.4904   26.005   98.993   11.843   9.5343   99.029   43.912   45.902   15.395 53.12747 46.53261 
1 1 1   -7  -11   14 o  133.187   4.0739  101.794   6.2097  105.900   9.1676   98.314   8.4409  135.635   5.9059  130.721   5.6422 4.914078 8.167855 
1 1 1   -7  -11   15 o  140.612   4.1516  113.525   6.6809  142.476   9.9653   89.890   9.0041  157.316   5.5350  124.684   6.3308 32.63202 8.409244 
1 1 1   -7  -11   16 o  136.889   4.3984  107.711   6.8907  105.683   10.195  109.416   9.3494  135.217   6.5883  137.716   5.9320 -2.498550 8.865357 
1 1 1   -7  -10    1 o  169.672   1.1975  164.742   2.3253  120.796   64.782  164.799   2.3268  140.449   38.945  169.701   1.1980 -29.25243 38.96315 
1 1 1   -7  -10    2 o  159.813   2.6424  146.174   4.8329  146.174   4.8329   0.0000   0.0000  159.813   2.6424  ?   ?  0.000000 2.642400 
1 1 1   -7  -10    3 o  243.732   2.6232  339.997   7.3172  317.818   10.451  361.327   10.249  235.622   3.8755  251.241   3.5644 -15.61894 5.265338 
1 1 1   -7  -10    4 o  211.364   2.4414  255.685   5.9055  231.579   8.1119  282.869   8.6141  201.135   3.5240  222.299   3.3859 -21.16367 4.887027 
1 1 1   -7  -10    5 o  236.572   2.7969  320.332   7.5724  302.553   11.006  336.315   10.435  229.879   4.1833  242.379   3.7618 -12.49977 5.625967 
1 1 1   -7  -10    6 o  178.063   2.1530  181.461   4.3874  177.405   6.0864  185.849   6.3302  176.049   3.0209  180.188   3.0697 -4.139725 4.306791 
1 1 1   -7  -10    7 f  425.235   6.3815  1036.31   31.056  1100.54   44.463  975.111   43.398  437.904   8.8719  412.150   9.2006 25.75433 12.78129 
1 1 1   -7  -10    8 o  221.533   2.5307  280.907   6.4162  321.374   10.038  252.948   8.3433  236.915   3.7020  210.193   3.4683 26.72183 5.072887 
1 1 1   -7  -10    9 o  214.545   3.9401  263.607   9.6743  264.134   9.7197  207.606  100.218  214.759   3.9546  176.862   48.197 37.89697 48.35914 
1 1 1   -7  -10   10 o  148.548   2.8997  126.341   4.9297  146.637   7.1043  107.493   6.8462  159.999   3.8797  136.971   4.3674 23.02834 5.841775 
1 1 1   -7  -10   11 o  193.818   2.9281  215.120   6.4949  198.213   9.3334  230.995   9.0438  185.960   4.3855  200.782   3.9358 -14.82208 5.892641 
1 1 1   -7  -10   12 o   82.885   9.3490   40.189   8.7134   39.861   8.7452   85.135  102.272   82.527   9.4285  119.419   48.293 -36.89275 49.20441 
1 1 1   -7  -10   13 o  140.943   5.5696  114.176   8.9839 -36.7546  104.192  115.306   9.0175   88.556   41.400  141.640   5.5629 -53.08401 41.77162 
1 1 1   -7  -10   14 o  129.755   4.1450   96.630   6.1554  108.227   9.0666   86.715   8.3835  137.129   5.7772  122.723   5.9690 14.40643 8.306888 
1 1 1   -7  -10   15 o  153.340   3.5484  134.893   6.2271  172.676   9.7558  108.915   8.0893  173.288   4.9192  137.595   5.1370 35.69344 7.112492 
1 1 1   -7  -10   16 o  249.404   3.5570  357.014   10.153  299.148   13.854  424.143   14.922  227.876   5.3123  271.505   4.8022 -43.62936 7.161152 
1 1 1   -7  -10   17 o   87.627   41.259   23.467  106.714   23.467  106.714   0.0000   0.0000   87.627   41.259  ?   ?  0.000000 41.25867 
1 1 1   -7   -9    1 o   30.793   9.6493   5.3738   3.7820   27.929   43.718   5.2037   3.7962   83.799   32.282   30.443   9.6836 53.35617 33.70290 
1 1 1   -7   -9    3 o  296.777   3.8121  504.193   12.948  446.530   17.648  571.417   19.055  279.232   5.5224  315.888   5.2708 -36.65530 7.634057 
1 1 1   -7   -9    4 o  182.055   1.9972  189.681   4.1612  194.328   6.0506  185.510   5.7320  184.261   2.8692  180.033   2.7820 4.227600 3.996489 
1 1 1   -7   -9    5 o  169.244   1.7470  163.921   3.3838  126.416   4.1510  238.206   5.8420  148.620   2.4405  204.010   2.5021 -55.38965 3.495224 
1 1 1   -7   -9    6 o  265.070   3.4090  402.212   10.341  437.515   15.125  371.223   14.171  276.407   4.7814  254.604   4.8634 21.80334 6.820190 
1 1 1   -7   -9    8 o  207.932   2.8027  247.488   6.6695  214.364   9.1507  285.024   9.7411  193.481   4.1325  223.113   3.8149 -29.63232 5.624181 
1 1 1   -7   -9    9 o  216.939   4.5938  269.584   11.405   0.0000   0.0000  269.584   11.405  ?   ?   216.939   4.5938 0.000000 4.593838 
1 1 1   -7   -9   10 o   38.566   11.917   8.5583   5.7917   12.108   8.0845   4.8158   8.3011   45.730   14.072   36.178   14.030 9.552719 19.87103 
1 1 1   -7   -9   11 o  286.205   3.8408  469.290   12.580  472.590   17.886  466.059   17.698  287.036   5.4449  285.048   5.4250 1.987915 7.686164 
1 1 1   -7   -9   12 o  215.432   4.9109  266.266   12.108  265.638   12.168  329.702  122.276  215.175   4.9410  208.781   51.495 6.393387 51.73199 
1 1 1   -7   -9   13 o  175.347   3.0471  176.169   6.1148  166.498   8.7551  185.380   8.5439  170.336   4.4911  179.772   4.1528 -9.435852 6.116834 
1 1 1   -7   -9   14 o  178.174   3.2538  181.998   6.6349  199.835   9.9317  167.621   8.9164  186.521   4.6526  170.839   4.5604 15.68173 6.514945 
1 1 1   -7   -9   15 o  113.523   5.0248   74.138   6.5283   75.273   8.6738   72.656   9.9149  113.968   6.6793  111.705   7.8047 2.263268 10.27260 
1 1 1   -7   -9   16 o   78.592   8.7693   36.438   7.7531   29.806   11.697   41.636   10.354   69.000   15.221   83.360   11.132 -14.36018 18.85709 
1 1 1   -7   -9   17 o  249.687   3.4924  358.045   9.9798  285.227   13.017  461.889   15.544  222.394   5.1142  283.138   4.7971 -60.74425 7.011935 
1 1 1   -7   -8    1 f  207.496   3.0021  246.422   7.1291  246.686   7.1554  210.804   83.125  207.607   3.0116  185.135   40.370 22.47198 40.48245 
1 1 1   -7   -8    2 o  239.273   2.9017  327.677   7.9458  320.614   11.136  335.003   11.341  236.656   4.1115  241.908   4.0965 -5.252609 5.803969 
1 1 1   -7   -8    3 f  180.333   2.8956  186.129   5.9759  324.751   89.984  185.515   5.9891  232.245   34.937  180.035   2.9068 52.20932 35.05755 
1 1 1   -7   -8    4 o  119.463   2.4834   81.679   3.3953   79.965   4.7721   83.436   4.8318  118.193   3.5280  120.731   3.4970 -2.538239 4.967434 
1 1 1   -7   -8    5 o  307.067   4.3256  539.857   15.201  600.277   22.014  484.795   21.016  323.714   5.9422  290.895   6.3126 32.81970 8.669390 
1 1 1   -7   -8    6 o  318.251   4.8292  580.016   17.589  653.931   25.411  512.028   24.371  337.812   6.5728  298.884   7.1248 38.92834 9.693525 
1 1 1   -7   -8    7 o  580.522   12.129  1938.73   80.583   0.0000   0.0000  1938.73   80.583  ?   ?   580.522   12.129 0.000000 12.12900 
1 1 1   -7   -8    8 o  240.818   2.8658  331.964   7.8982  319.788   10.844  345.722   11.527  236.322   4.0095  245.714   4.0989 -9.392212 5.733876 
1 1 1   -7   -8    9 o  342.082   4.9024  670.387   19.193  587.754   26.296  764.594   28.077  320.095   7.1781  365.143   6.7187 -45.04773 9.831908 
1 1 1   -7   -8   10 o   71.519   7.0051   29.633   5.6601   22.723   7.9802   36.628   8.0291   61.766   11.718   79.314   9.0051 -17.54768 14.77845 
1 1 1   -7   -8   11 o  272.216   3.8915  424.526   12.124  439.525   17.568  410.889   16.752  276.817   5.5455  267.656   5.4687 9.160583 7.788390 
1 1 1   -7   -8   12 o   90.595   9.3209   47.875   9.5263   48.041   9.5612   25.354  111.483   90.750   9.3393  107.291   47.128 -16.54117 48.04433 
1 1 1   -7   -8   13 o  157.124   3.3916  141.498   6.0988  138.376   8.6879  144.531   8.5635  155.247   4.8898  158.682   4.7155 -3.434082 6.793092 
1 1 1   -7   -8   14 o  159.938   3.6498  146.725   6.6807  115.668   9.5539  176.443   9.3454  141.736   5.8898  175.258   4.6593 -33.52171 7.509964 
1 1 1   -7   -8   15 o  317.718   4.4294  580.128   16.106  559.271   22.837  600.768   22.718  311.221   6.4116  322.676   6.1518 -11.45465 8.885576 
1 1 1   -7   -8   16 o  221.222   3.3517  280.866   8.4857  235.772   12.014  325.754   11.987  202.272   5.1900  237.992   4.4009 -35.71992 6.804723 
1 1 1   -7   -8   17 o  153.931   3.9831  136.265   7.0169  158.272   9.8527  113.614   9.9957  165.607   5.1985  140.051   6.2363 25.55498 8.118889 
1 1 1   -7   -7    1 o  315.523   4.6499  569.956   16.791  539.172   23.481  602.172   24.020  306.805   6.6873  324.244   6.4730 -17.43976 9.306981 
1 1 1   -7   -7    2 o  332.728   36.743  661.008  137.580   0.0000   0.0000  661.008  137.580  ?   ?   332.728   36.743 0.000000 36.74308 
1 1 1   -7   -7    3 o  136.852   1.2088  107.173   1.8932   94.421   2.3289  132.022   3.2510  128.451   1.5842  151.887   1.8703 -23.43570 2.451049 
1 1 1   -7   -7    4 o  171.185   46.075  183.685   92.260  183.685   92.260   0.0000   0.0000  171.185   46.075  ?   ?  0.000000 46.07516 
1 1 1   -7   -7    5 o  204.193   2.4192  238.632   5.6533  241.820   7.9516  235.372   8.0392  205.536   3.3804  202.775   3.4642 2.760818 4.840199 
1 1 1   -7   -7    6 o  626.141   9.9007  2250.70   70.947  2202.41   99.943  2299.76  100.731  618.354   14.123  631.930   13.928 -13.57605 19.83548 
1 1 1   -7   -7    7 f  204.808   2.4492  240.081   5.7408  222.930   7.9050  259.219   8.3507  197.335   3.5003  212.792   3.4290 -15.45784 4.900000 
1 1 1   -7   -7    8 o  137.576   2.6078  108.336   4.1059   98.446   5.6560  119.354   5.9699  131.125   3.7690  144.383   3.6128 -13.25807 5.220911 
1 1 1   -7   -7    9 o  267.819   3.6078  410.697   11.058  438.838   15.769  383.468   15.511  276.764   4.9785  258.699   5.2391 18.06540 7.227272 
1 1 1   -7   -7   10 o  301.550   4.1932  520.872   14.471  580.969   21.026  466.783   19.948  318.326   5.7715  285.300   6.1093 33.02554 8.404351 
1 1 1   -7   -7   11 o  169.474   3.0546  164.467   5.9246  180.886   9.2234  152.933   7.7303  177.657   4.5364  163.376   4.1344 14.28128 6.137746 
1 1 1   -7   -7   12 o   89.730   9.2185   46.948   9.3321   45.836   9.4166  108.052   69.809   88.612   9.4305  126.071   41.638 -37.45992 42.69265 
1 1 1   -7   -7   13 o  242.657   3.6518  337.567   10.141  267.682   14.401  406.323   14.284  215.774   5.8316  266.065   4.6910 -50.29054 7.484150 
1 1 1   -7   -7   14 o  130.383   4.7148   97.674   7.0353  134.903   11.895   77.644   8.7250  152.894   6.7979  115.837   6.6088 37.05773 9.480959 
1 1 1   -7   -7   15 o   27.641   12.096  -1.2484   7.2834 -18.9333   10.508   15.103   10.104   23.859   11.657   50.005   15.787 -26.14612 19.62415 
1 1 1   -7   -7   16 o   23.392   11.021  -7.8845   7.6358 -32.0743   11.544   10.930   10.181   21.582   10.822   44.539   15.859 -22.95695 19.19984 
1 1 1   -7   -7   17 o   79.854   7.9258   37.601   7.1476   70.094   10.250   6.8439   9.9723  109.137   8.2678   39.461   15.357 69.67662 17.44110 
1 1 1   -7   -6    1 o  467.257   45.600  1317.01  240.740  1317.01  240.740   0.0000   0.0000  467.257   45.600  ?   ?  0.000000 45.60014 
1 1 1   -7   -6    2 o  413.539   6.0712  979.447   28.733  1204.13   42.693  793.393   38.849  458.367   8.1384  371.991   9.1254 86.37585 12.22732 
1 1 1   -7   -6    3 o  248.800   3.8599  354.353   10.991  355.382   11.082  292.539   85.893  249.161   3.8863  220.124   35.287 29.03700 35.50084 
1 1 1   -7   -6    4 o   88.171   3.6299   44.502   3.6629   38.346   5.4823   49.467   4.9229   81.607   5.9099   92.949   4.6279 -11.34145 7.506311 
1 1 1   -7   -6    5 o  484.723   10.138  1348.75   56.242  1276.30  244.458  1352.80   57.792  454.630   47.694  485.409   10.403 -30.77954 48.81575 
1 1 1   -7   -6    6 o  713.789   11.221  2927.91   91.666  2922.05  129.921  2933.72  129.350  711.530   15.955  712.988   15.852 -1.458618 22.49092 
1 1 1   -7   -6    7 o  111.109   2.8854   70.665   3.6690   62.714   5.2206   78.426   5.1576  104.651   4.3589  117.037   3.8506 -12.38626 5.816114 
1 1 1   -7   -6    8 o  420.858   6.6150  1015.43   31.861  1074.48   45.587  959.035   44.549  432.544   9.2089  408.596   9.5267 23.94864 13.24999 
1 1 1   -7   -6    9 o  292.204   3.9146  488.955   13.091  510.432   18.895  469.130   18.154  298.440   5.5322  286.110   5.5443 12.32990 7.832263 
1 1 1   -7   -6   10 o  256.466   3.6208  376.673   10.628  406.808   15.214  347.958   14.852  266.435   4.9895  246.390   5.2669 20.04474 7.255032 
1 1 1   -7   -6   11 o  128.372   3.4240   94.383   5.0304  118.279   8.0192   78.880   6.4592  143.641   4.8782  117.306   4.8113 26.33521 6.851634 
1 1 1   -7   -6   12 o  ?   ?  -88.0018   11.492 -92.4949   11.785  -1.0556   51.841  ?   ?    73.582   32.234 0.000000 32.23362 
1 1 1   -7   -6   13 o  212.525   3.3404  258.868   8.1246  190.656   11.402  329.221   11.580  182.147   5.4698  239.558   4.2237 -57.41132 6.910709 
1 1 1   -7   -6   14 o  199.054   3.4290  227.241   7.8116  189.217   11.853  256.441   10.387  181.277   5.7131  211.322   4.2947 -30.04445 7.147298 
1 1 1   -7   -6   15 o   72.695   9.7676   31.459   7.9205  -5.0133   12.201   58.025   10.413   33.410   15.069   99.247   9.2751 -65.83701 17.69502 
1 1 1   -7   -6   16 o   24.543   11.447  -6.8134   7.8908 -28.5949   11.926   10.146   10.524   23.048   11.470   43.785   16.051 -20.73693 19.72841 
1 1 1   -7   -6   17 o   86.824   7.4638   44.313   7.3443  -2.9019   10.371   91.810   10.402   31.488   14.072  125.262   7.2875 -93.77384 15.84690 
1 1 1   -7   -6   18 o  116.464   5.9304   79.031   7.8783   54.096   11.567  100.608   10.760   94.216   10.930  130.898   7.2104 -36.68124 13.09446 
1 1 1   -7   -5    1 o  171.223   1.3680  167.769   2.6807  183.456   3.8315  152.728   3.7518  179.046   1.8698  163.364   2.0067 15.68205 2.742855 
1 1 1   -7   -5    2 o  287.467   3.6754  473.026   12.092  473.366   17.062  472.682   17.139  287.525   5.1851  287.316   5.2122 0.2086182 7.352087 
1 1 1   -7   -5    3 o  159.130   2.3252  144.921   4.2345  144.995   4.2436  127.779   64.649  159.170   2.3296  144.148   38.471 15.02219 38.54163 
1 1 1   -7   -5    4 o  395.558   5.4976  896.119   24.887  891.499   35.107  900.786   35.286  394.366   7.7785  396.415   7.7777 -2.048981 10.99988 
1 1 1   -7   -5    5 o  761.913   17.683  3354.83  154.192  3659.85  616.597  3334.49  159.252  736.123   74.202  759.323   18.326 -23.20013 76.43169 
1 1 1   -7   -5    6 o  412.241   5.9952  973.691   28.285  967.864   40.039  979.496   39.963  410.741   8.5176  413.210   8.4506 -2.469147 11.99843 
1 1 1   -7   -5    7 o   89.594   4.2076   45.965   4.3143   71.361   6.4596   25.514   5.7968  111.616   5.0568   66.241   7.7957 45.37557 9.292163 
1 1 1   -7   -5    8 o   28.051   11.267   2.0793   5.5254  -8.0896   8.3933   9.8568   7.3403   25.245   11.785   41.902   13.480 -16.65704 17.90480 
1 1 1   -7   -5    9 o  300.711   4.0012  517.876   13.770  514.953   19.843  520.591   19.125  299.726   5.7848  301.384   5.5447 -1.657623 8.012939 
1 1 1   -7   -5   10 o  164.790   2.9296  155.475   5.5251  166.341   8.2981  146.821   7.4054  170.401   4.2551  160.100   4.0416 10.30142 5.868587 
1 1 1   -7   -5   11 o  292.217   6.4637  490.224   21.616  490.224   21.616   0.0000   0.0000  292.217   6.4637  ?   ?  0.000000 6.463682 
1 1 1   -7   -5   12 o  254.088   5.1182  370.466   14.883  371.724   15.010  296.893  114.778  254.514   5.1532  199.008   50.355 55.50568 50.61789 
1 1 1   -7   -5   13 o  103.654   7.4504   62.299   8.7793   77.655  101.314   62.183   8.8124  112.441   47.026  103.551   7.4865 8.889656 47.61854 
1 1 1   -7   -5   14 o  120.173   4.9784   83.054   6.8469   96.602   10.563   73.236   8.9917  129.063   7.1796  112.355   7.0281 16.70750 10.04693 
1 1 1   -7   -5   15 o   78.960   8.5251   36.759   7.5816   55.184   11.987   24.475   9.7878   96.071   11.108   62.667   14.000 33.40409 17.87138 
1 1 1   -7   -5   16 o   72.336   9.4112   31.277   7.6066   6.1605   12.302   46.822   9.6783   41.408   16.748   88.621   9.7011 -47.21239 19.35463 
1 1 1   -7   -5   17 o   37.167   14.149   6.6328   8.3355 -20.6233   11.653   35.193   11.928   24.866   12.175   74.331   14.543 -49.46558 18.96668 
1 1 1   -7   -5   18 o   51.335   12.984   16.919   7.6336   15.478   10.073   18.861   11.700   48.977   15.795   53.360   17.003 -4.383144 23.20700 
1 1 1   -7   -4    1 o  198.971   2.0242  226.563   4.6093  233.656   6.5223  219.486   6.5148  202.053   2.8206  195.830   2.9069 6.223434 4.050375 
1 1 1   -7   -4    2 o  157.964   1.3713  142.793   2.4791  142.974   3.6518  142.638   3.3764  158.061   2.0188  157.876   1.8687 0.1847992 2.750911 
1 1 1   -7   -4    3 o  392.474   5.7941  882.228   26.025  851.673   36.565  913.601   37.051  385.437   8.2892  399.220   8.1094 -13.78317 11.59626 
1 1 1   -7   -4    4 o  308.848   5.9666  546.407   21.090  545.544   21.400  575.521  124.282  308.598   6.0593  309.493   35.746 -0.8944092 36.25564 
1 1 1   -7   -4    5 f  381.975   8.2539  836.794   36.082  956.957  185.665  832.078   36.784  395.952   41.594  380.878   8.4386 15.07394 42.44127 
1 1 1   -7   -4    6 o  670.599   10.651  2584.15   81.740  2744.92  116.668  2429.14  114.557  689.810   14.778  648.685   15.431 41.12506 21.36604 
1 1 1   -7   -4    7 o  172.950   2.4233  171.204   4.7966  165.078   7.3626  175.721   6.3224  169.798   3.7888  175.202   3.1532 -5.404022 4.929255 
1 1 1   -7   -4    8 o  398.534   5.7609  910.289   26.276  948.332   37.600  873.980   36.733  406.469   8.0829  390.188   8.2260 16.28073 11.53257 
1 1 1   -7   -4    9 o  193.297   2.6376  213.887   5.8349  189.203   8.5686  235.230   7.9676  181.751   4.1194  202.685   3.4349 -20.93370 5.363566 
1 1 1   -7   -4   10 o  336.253   4.8910  648.006   18.822  664.212   27.087  632.877   26.172  340.159   6.9581  332.049   6.8872 8.109955 9.790173 
1 1 1   -7   -4   11 o   83.346   6.7146   40.154   6.3504   44.641   10.032   37.154   8.2031   87.367   10.227   79.791   9.1484 7.576195 13.72157 
1 1 1   -7   -4   12 o   92.356   10.641   50.060   11.041   50.060   11.041   0.0000   0.0000   92.356   10.641  ?   ?  0.000000 10.64052 
1 1 1   -7   -4   13 o  286.023   5.4366  470.329   17.796  309.518  138.753  473.019   17.944  179.326   58.677  286.833   5.4664 -107.5068 58.93139 
1 1 1   -7   -4   14 o  151.765   4.2320  132.317   7.3505  135.802   11.648  130.010   9.4754  153.314   6.6386  150.233   5.5111 3.081696 8.627995 
1 1 1   -7   -4   15 o   53.576   13.031   17.876   7.9133   13.764   12.474   20.645   10.237   49.254   17.552   57.145   15.334 -7.891193 23.30695 
1 1 1   -7   -4   16 o   39.657   14.135   8.6815   8.0899   32.593   12.966  -6.5609   10.352   70.914   16.315   29.113   13.415 41.80082 21.12242 
1 1 1   -7   -4   17 o   59.639   11.560   22.166   7.6050   40.088   10.222  -0.0523   11.382   80.778   11.372   34.728   15.161 46.05012 18.95187 
1 1 1   -7   -4   18 o   19.437   9.6264 -17.3399   8.0106   9.0490   10.600 -52.4767   12.232   41.347   15.905  ?   ?  0.000000 15.90470 
1 1 1   -7   -3    1 o  555.603   8.1242  1769.16   51.659  1725.21   72.606  1814.21   73.515  548.224   11.572  562.209   11.426 -13.98499 16.26224 
1 1 1   -7   -3    2 o  413.222   5.8009  977.925   27.433  961.349   38.643  994.766   38.951  409.528   8.2451  416.591   8.1698 -7.063446 11.60714 
1 1 1   -7   -3    3 o  541.664   8.4550  1682.28   52.413  1653.06   73.838  1711.95   74.412  536.391   12.028  545.884   11.911 -9.492249 16.92772 
1 1 1   -7   -3    4 o  145.346   2.6054  120.912   4.3338  121.255   4.3448   53.138   61.094  145.552   2.6083  104.366   38.605 41.18681 38.69260 
1 1 1   -7   -3    5 f  130.867   2.7464   98.027   4.1133   98.171   66.108   98.026   4.1213  127.609   40.391  130.867   2.7517 -3.257553 40.48442 
1 1 1   -7   -3    6 o  141.473   2.3390  114.554   3.7871  166.478   7.1453   94.270   4.4660  170.522   3.6613  128.328   3.0409 42.19330 4.759438 
1 1 1   -7   -3    7 o  593.692   9.6178  2025.20   65.349  2053.12   92.811  1997.76   92.028  596.554   13.594  588.430   13.665 8.123718 19.27555 
1 1 1   -7   -3    8 o  456.554   7.0365  1195.75   36.766  1209.42   52.224  1182.32   51.769  458.582   9.9507  453.409   9.9765 5.172150 14.09071 
1 1 1   -7   -3    9 o  140.659   3.5916  113.300   5.7817  102.091   9.3188  120.316   7.3722  133.424   6.1028  144.919   4.4450 -11.49475 7.550002 
1 1 1   -7   -3   10 o  141.673   3.7737  114.968   6.1185   71.147   9.2099  149.589   8.1862  111.061   7.2864  161.571   4.4271 -50.51062 8.525852 
1 1 1   -7   -3   11 o   79.668   7.3456   36.801   6.6221   34.659   10.177   38.374   8.7206   76.440   12.031   81.004   9.5931 -4.564751 15.38764 
1 1 1   -7   -3   12 o  164.146   5.2780  154.710   9.9151  154.941   9.9779  136.501   88.487  164.266   5.3075  135.558   46.871 28.70818 47.17020 
1 1 1   -7   -3   13 o  138.796   54.142  182.514  124.178  182.514  124.178   0.0000   0.0000  138.796   54.142  ?   ?  0.000000 54.14228 
1 1 1   -7   -3   14 o  166.115   3.9953  158.510   7.5954  155.218   12.220  160.582   9.6958  163.860   6.5163  167.001   5.0730 -3.141510 8.258183 
1 1 1   -7   -3   15 o   27.182   12.188  -2.8941   7.8489   24.711   11.692 -25.5362   10.589   62.003   16.272   21.702   10.802 40.30114 19.53129 
1 1 1   -7   -3   16 o   89.916   7.7142   47.694   7.8614   98.226   11.708   6.2034   10.609  129.151   7.9597   39.195   15.658 89.95576 17.56470 
1 1 1   -7   -3   17 o   72.753   8.8349   31.855   7.2052   47.725   9.6109   11.488   10.887   88.881   9.6009   44.469   16.323 44.41143 18.93689 
1 1 1   -7   -3   18 o   70.926   35.066   54.350  104.613   0.0000   0.0000   54.350  104.613  ?   ?    70.926   35.066 0.000000 35.06593 
1 1 1   -7   -2    1 o  675.324   10.561  2616.89   81.621  2573.66  115.006  2660.76  115.858  668.785   15.026  680.042   14.887 -11.25732 21.15141 
1 1 1   -7   -2    2 o  314.862   4.1853  567.560   15.082  527.462   20.791  612.090   21.910  303.461   5.9865  326.907   5.8563 -23.44583 8.374639 
1 1 1   -7   -2    3 o  509.739   7.6663  1489.45   44.723  1495.58   63.172  1483.29   63.323  510.344   10.816  508.231   10.887 2.112091 15.34631 
1 1 1   -7   -2    4 o  540.445   11.946  1679.36   73.887  1674.81   76.028  1756.82  313.550  539.632   12.311  528.278   52.559 11.35449 53.98187 
1 1 1   -7   -2    5 o  180.869   3.1302  187.264   6.4793  132.783   78.931  187.634   6.5012  145.774   43.788  181.047   3.1377 -35.27301 43.90052 
1 1 1   -7   -2    6 o  279.129   3.7676  446.107   12.035  477.354   17.351  417.133   16.708  288.657   5.2524  269.826   5.4106 18.83112 7.540715 
1 1 1   -7   -2    7 o  280.600   3.9252  450.884   12.605  488.231   18.547  418.825   17.184  291.882   5.5521  270.340   5.5541 21.54181 7.853281 
1 1 1   -7   -2    8 o  457.066   6.9902  1198.66   36.565  1190.40   51.864  1206.82   51.558  454.857   9.9632  458.016   9.8360 -3.158844 14.00038 
1 1 1   -7   -2    9 o  311.926   3.9247  557.318   14.010  530.642   19.815  583.987   19.813  304.202   5.6916  319.157   5.4242 -14.95511 7.862366 
1 1 1   -7   -2   10 o  223.426   3.3934  285.908   8.6770  294.532   13.625  280.025   11.254  226.628   5.2533  221.044   4.4487 5.584259 6.883899 
1 1 1   -7   -2   11 o   97.629   6.4418   55.004   7.1571   98.858   12.149   31.694   8.8573  130.754   8.1595   73.218   10.903 57.53606 13.61791 
1 1 1   -7   -2   12 o  175.591   3.7502  176.773   7.5363  219.286   12.281  151.092   9.5448  195.352   5.4930  162.198   5.1419 33.15466 7.524113 
1 1 1   -7   -2   13 o   48.956   13.573   14.644   7.8695   17.217   11.626   12.469   10.691   53.489   16.939   47.226   16.294 6.262939 23.50381 
1 1 1   -7   -2   14 o   93.347   41.736   57.992   91.348   0.0000   0.0000   57.992   91.348  ?   ?    93.347   41.736 0.000000 41.73600 
1 1 1   -7   -2   15 o  116.679   5.4043   78.723   7.2165   96.766   10.502   62.580   9.9334  128.667   7.1601  102.917   8.5099 25.75021 11.12141 
1 1 1   -7   -2   16 o   19.240   9.5223 -16.9402   7.7888 -36.6568   11.592  -0.7127   10.516   20.391   10.303   32.966   14.478 -12.57506 17.76959 
1 1 1   -7   -2   17 o   24.484   11.656  -9.7864   8.9761   48.281   13.968 -50.6350   11.715   85.994   14.722  ?   ?  0.000000 14.72201 
1 1 1   -7   -2   18 o   90.807   10.117   51.038   10.336   51.038   10.336   0.0000   0.0000   90.807   10.117  ?   ?  0.000000 10.11726 
1 1 1   -7   -1    1 o  539.044   8.4949  1665.88   52.406  1612.35   73.679  1720.68   74.555  529.786   12.152  547.337   11.902 -17.55090 17.00977 
1 1 1   -7   -1    2 o   70.666   4.1407   28.687   3.3341   20.335   4.4239   39.670   5.0729   59.204   6.6438   83.055   5.3656 -23.85115 8.539866 
1 1 1   -7   -1    3 o  233.921   2.8709  313.199   7.6858  308.738   10.582  318.181   11.182  232.220   3.9817  235.739   4.1445 -3.519379 5.747265 
1 1 1   -7   -1    4 o  366.955   7.9037  772.292   33.193  768.142   33.786  887.333  177.887  365.951   8.0671  380.176   41.562 -14.22531 42.33743 
1 1 1   -7   -1    5 o  384.630   8.6107  849.133   37.903  1053.71  201.645  841.639   38.591  411.689   43.454  382.902   8.8065 28.78687 44.33754 
1 1 1   -7   -1    6 o   95.411   4.8088   52.280   5.2340   71.924   8.1428   38.450   6.8324  111.824   6.3892   81.535   7.4027 30.28970 9.778670 
1 1 1   -7   -1    7 o  177.978   2.7503  181.333   5.6019  154.519   8.0617  206.369   7.7900  164.247   4.2887  189.841   3.5855 -25.59459 5.590075 
1 1 1   -7   -1    8 o  320.999   4.1113  590.234   15.103  525.167   21.246  656.711   21.475  302.599   6.1349  338.452   5.5442 -35.85315 8.268949 
1 1 1   -7   -1    9 o  413.280   9.1341  983.232   43.203   0.0000   0.0000  983.232   43.203  ?   ?   413.280   9.1341 0.000000 9.134121 
1 1 1   -7   -1   10 o  108.550   5.5450   67.783   6.8656   76.796   10.085   59.998   9.3728  115.297   7.6871  101.785   8.1135 13.51176 11.17680 
1 1 1   -7   -1   11 o  109.767   8.2570   69.863   10.297   70.475   10.411   42.480   69.639  110.239   8.3132   97.000   39.618 13.23956 40.48032 
1 1 1   -7   -1   12 o   90.545   9.3880   48.056   9.5869 -11.4598   95.321   48.664   9.6358   88.666   40.801   91.126   9.3731 -2.460419 41.86361 
1 1 1   -7   -1   13 o  133.197   4.3075  101.943   6.5663  128.584   8.9139   70.336   9.7093  149.448   5.2117  109.862   7.7724 39.58663 9.358013 
1 1 1   -7   -1   14 o   93.962   6.6136   51.452   7.0666   83.975   10.242   21.900   9.7627  119.871   7.5034   58.844   14.573 61.02668 16.39129 
1 1 1   -7   -1   16 o   61.203   13.681   24.264   9.3422   33.074   14.720   18.322   12.089   68.959   18.335   52.538   17.326 16.42131 25.22616 
1 1 1   -7   -1   17 o   25.079   12.478 -30.2352   14.073 -30.7722   14.246  -8.5161   90.604   25.174   12.530   62.850   31.333 -37.67589 33.74552 
1 1 1   -7    0    1 o   67.541   7.2164   26.440   5.4918   0.0000   0.0000   26.440   5.4918  ?   ?    67.541   7.2164 0.000000 7.216412 
1 1 1   -7    0    2 o   46.840   8.4274   12.967   4.3515   18.370   6.0908   7.3343   6.2189   55.746   9.9101   36.964   12.433 18.78145 15.89951 
1 1 1   -7    0    3 o  207.499   2.2892  246.424   5.4364  232.603   7.2966  263.668   8.1504  201.579   3.1628  214.615   3.3183 -13.03543 4.584200 
1 1 1   -7    0    4 o  178.778   3.4935  182.983   7.1477  183.194   7.1821  161.108   73.121  178.881   3.5083  159.723   40.070 19.15822 40.22287 
1 1 1   -7    0    5 o  226.651   4.1636  294.189   10.800  253.795   96.493  294.701   10.868  198.913   43.591  226.848   4.1863 -27.93449 43.79139 
1 1 1   -7    0    6 o  256.627   3.1189  377.041   9.1600  348.667   12.598  408.872   13.343  246.717   4.4616  267.176   4.3638 -20.45876 6.240839 
1 1 1   -7    0    7 f   53.007   11.783   16.840   6.9631   21.634   10.558   13.149   9.2629   59.942   15.330   47.922   15.114 12.02086 21.52767 
1 1 1   -7    0    8 o  351.593   4.9013  708.532   19.722  787.961   28.689  637.367   27.156  370.502   6.7660  333.165   7.1221 37.33667 9.823565 
1 1 1   -7    0    9 o  142.820   3.7140  116.851   6.0706   75.292   8.2333  166.357   8.9861  114.349   6.3159  170.358   4.6090 -56.00868 7.818775 
1 1 1   -7    0   10 o   84.845   7.0145   41.676   6.7502  121.381   11.808   2.9828   8.2270  145.275   7.1020   33.880   13.698 111.3951 15.42997 
1 1 1   -7    0   11 o  237.845   4.9359  324.755   13.436  326.292   13.539  225.419  108.830  238.403   4.9623  166.272   51.706 72.13118 51.94386 
1 1 1   -7    0   12 o  ?   ?  -48.4476   12.279 -24.8706  105.170 -48.7734   12.364   87.342   41.073  ?   ?  0.000000 41.07348 
1 1 1   -7    0   13 o   72.565   9.2021   31.259   7.4704   55.314   9.7894  -2.2794   11.559   96.920   8.9260   34.129   15.076 62.79100 17.52002 
1 1 1   -7    0   14 o  153.264   4.6996  135.496   8.2432  209.303   13.224   88.596   10.542  189.975   6.0824  122.950   7.5281 67.02496 9.678220 
1 1 1   -7    0   15 o   71.219   10.511   31.096   8.3099   20.667   12.146   40.273   11.394   55.636   17.269   80.007   12.881 -24.37192 21.54391 
1 1 1   -7    0   16 o   70.828   35.097   44.572  107.008   0.0000   0.0000   44.572  107.008  ?   ?    70.828   35.097 0.000000 35.09724 
1 1 1   -7    0   17 o   31.951   14.834  -6.2105   13.013  -6.2105   13.013   0.0000   0.0000   31.951   14.834  ?   ?  0.000000 14.83379 
1 1 1   -7    1    1 f  108.617   2.5233   67.523   3.1366   68.669   4.2226   66.113   4.6851  109.526   3.3687  107.463   3.8095 2.062729 5.085313 
1 1 1   -7    1    2 o  285.166   5.7172  465.876   18.659   0.0000   0.0000  465.876   18.659  ?   ?   285.166   5.7172 0.000000 5.717234 
1 1 1   -7    1    3 f  378.486   5.4395  820.692   23.562  759.503   32.723  886.568   33.953  363.869   7.8581  393.168   7.5458 -29.29886 10.89442 
1 1 1   -7    1    4 o  259.207   3.9503  384.737   11.719  337.842   16.015  438.780   17.192  242.800   5.7635  276.727   5.4286 -33.92722 7.917545 
1 1 1   -7    1    5 o  155.134   3.3271  137.792   5.9071  107.454   7.9520  175.144   8.8235  136.945   5.0738  174.863   4.4090 -37.91901 6.721852 
1 1 1   -7    1    6 o   68.139   8.2387   27.056   6.2942   37.270   8.7898   16.307   9.0174   79.892   9.8202   52.300   14.540 27.59222 17.54546 
1 1 1   -7    1    7 o   86.007   5.9513   42.629   5.8219   45.808   8.0311   39.108   8.4519   88.932   7.9755   81.940   9.1700 6.992081 12.15310 
1 1 1   -7    1    8 o  204.056   4.6955  238.677   10.966   0.0000   0.0000  238.677   10.966  ?   ?   204.056   4.6955 0.000000 4.695521 
1 1 1   -7    1    9 o   68.220   9.8266   27.408   7.4508   39.417   10.449   14.987   10.627   81.725   11.489   50.937   16.202 30.78801 19.86212 
1 1 1   -7    1   10 o  238.772   3.7226  326.773   10.172  425.484   15.231  247.277   13.668  272.299   4.8873  207.472   5.7564 64.82666 7.551290 
1 1 1   -7    1   11 o   23.316   11.016  -8.6475   7.7272 -30.1708   10.808   13.858   11.052   21.026   10.533   49.360   16.575 -28.33387 19.63851 
1 1 1   -7    1   12 o   47.588   15.964   13.138   10.253   29.521   78.599   12.854   10.341   87.620   38.977   47.289   16.032 40.33086 42.14561 
1 1 1   -7    1   13 o   35.688   14.111   4.8889   8.5355   0.7829   13.824   7.4189   10.851   39.095   16.889   41.088   16.011 -1.993355 23.27259 
1 1 1   -7    1   14 o   62.350   12.253   24.364   8.4315   19.867   14.234   26.796   10.465   55.272   18.809   64.465   14.532 -9.193188 23.76879 
1 1 1   -7    1   15 o  113.776   6.0957   75.820   7.9084  108.343   12.127   51.755   10.432  135.061   7.8799   92.071   10.064 42.98956 12.78168 
1 1 1   -7    1   16 o   82.698   13.994   45.187   12.772   45.115   12.864   50.151  107.240   82.530   14.127   66.850   33.444 15.67999 36.30519 
1 1 1   -7    2    1 o   73.530   5.5908   31.153   4.6695   58.669   6.5056   1.9112   6.7064  101.040   5.6486   30.178   12.306 70.86218 13.54075 
1 1 1   -7    2    2 f  138.632   2.5505  110.005   4.0467   96.492   5.6378  124.363   5.8118  129.818   3.7947  147.387   3.4455 -17.56822 5.125560 
1 1 1   -7    2    3 o  148.809   5.1745  126.868   8.8124  236.175   95.811  125.935   8.8499  191.381   44.574  148.260   5.2158 43.12135 44.87799 
1 1 1   -7    2    4 o  271.771   5.3740  423.262   16.715  377.036  118.335  424.203   16.884  242.088   44.345  272.069   5.4224 -29.98096 44.67572 
1 1 1   -7    2    5 o  546.339   8.0924  1714.42   50.598  1773.32   71.868  1656.52   71.250  554.655   11.322  535.974   11.616 18.68085 16.22050 
1 1 1   -7    2    6 o  108.524   5.1388   67.510   6.3824  114.707   9.8146   32.925   8.4015  141.413   6.0644   74.952   10.047 66.46053 11.73555 
1 1 1   -7    2    7 o  158.355   3.5576  143.631   6.4474  170.493   8.9667  114.876   9.2772  172.476   4.5426  141.511   5.7283 30.96550 7.310871 
1 1 1   -7    2    8 o  276.716   6.1088  439.634   19.346   0.0000   0.0000  439.634   19.346  ?   ?   276.716   6.1088 0.000000 6.108767 
1 1 1   -7    2    9 o  128.026   4.5628   94.006   6.6854  134.605   9.5321   54.703   9.3789  153.123   5.4394   97.020   8.5336 56.10343 10.11975 
1 1 1   -7    2   10 o   24.614   12.239 -32.6981   13.451 -32.3129   13.623 -47.6465   84.864   24.978   12.402   78.538   36.921 -53.56014 38.94856 
1 1 1   -7    2   11 o   55.652   15.443   19.135   10.183   27.912   69.806   18.944   10.293   86.430   37.644   55.400   15.581 31.03015 40.74156 
1 1 1   -7    2   12 o   17.601   8.8709 -25.8311   8.2836  -7.1629   12.882 -38.9913   10.816   33.068   15.136   18.936   9.6103 14.13148 17.92928 
1 1 1   -7    2   13 o  103.010   7.8284   62.494   9.1599   68.062   15.182   59.307   11.486  105.093   12.893   99.337   10.251 5.755821 16.47137 
1 1 1   -7    2   14 o   25.189   11.878  -8.3617   8.9060   15.217   12.115 -36.0899   13.137   49.007   17.316   22.654   11.385 26.35373 20.72327 
1 1 1   -7    2   15 o   20.517   10.124 -16.9199   8.5746   6.7515   12.074 -41.0097   12.180   39.819   16.406   20.132   10.215 19.68714 19.32651 
1 1 1   -7    2   16 o   94.749   8.3610   54.664   8.9733   54.664   8.9733   0.0000   0.0000   94.749   8.3610  ?   ?  0.000000 8.361001 
1 1 1   -7    3    1 o  325.454   4.5584  606.629   16.978  700.042   24.773  523.884   23.316  349.487   6.1937  302.289   6.7395 47.19757 9.153274 
1 1 1   -7    3    2 o  164.492   2.9170  154.891   5.4914  156.910   7.4332  152.465   8.1479  165.534   3.9236  163.159   4.3635 2.375214 5.868153 
1 1 1   -7    3    3 o  340.066   8.0937  663.983   31.500  654.163   31.978  984.571  182.711  337.515   8.2788  396.552   40.844 -59.03641 41.67429 
1 1 1   -7    3    4 o  174.791   4.5265  175.033   9.0549   57.566   84.645  176.393   9.1072  112.753   44.485  175.468   4.5351 -62.71559 44.71525 
1 1 1   -7    3    5 o  146.179   3.6153  122.380   6.0483  129.119   8.2245  114.443   8.9256  150.101   4.7877  141.279   5.5203 8.822342 7.307229 
1 1 1   -7    3    6 o  190.576   2.9832  207.967   6.5066  255.786   8.5658  142.740   10.004  211.324   3.5418  157.756   5.5411 53.56781 6.576328 
1 1 1   -7    3    7 f  172.765   3.2062  170.952   6.3394  211.981   8.5865  121.792   9.3990  192.341   3.9007  145.685   5.6373 46.65594 6.855259 
1 1 1   -7    3    8 o  116.515   5.1250   77.901   6.8340  165.912   10.752   18.246   8.8521  170.001   5.5264   54.861   14.040 115.1395 15.08865 
1 1 1   -7    3    9 o  149.070   5.5648  127.686   9.4936   0.0000   0.0000  127.686   9.4936  ?   ?   149.070   5.5648 0.000000 5.564753 
1 1 1   -7    3   10 o  128.391   5.7265   94.880   8.4143  159.635   12.325   38.351   11.516  166.403   6.4718   79.711   13.077 86.69113 14.59056 
1 1 1   -7    3   11 o  116.245   6.6005   78.408   8.7449   38.372   12.739  114.093   12.026   78.708   14.682  140.022   7.5326 -61.31347 16.50126 
1 1 1   -7    3   12 o   66.356   11.973   27.150   8.7578 -29.0984   14.274   61.104   11.091   26.330   13.005  101.266   9.6878 -74.93552 16.21714 
1 1 1   -7    3   13 o  100.500   7.6901   59.749   8.7778   70.339   14.150   53.125   11.191  106.867   11.764   93.336   10.669 13.53082 15.88150 
1 1 1   -7    3   14 o   84.134   7.3069   42.142   6.9657   82.480   9.2340 -11.1228   10.611  118.143   6.8589   26.474   12.623 91.66913 14.36599 
1 1 1   -7    3   15 o  ?   ?  -50.7780   11.597 -52.3088   11.688   47.257   93.528  ?   ?    63.171   31.547 0.000000 31.54706 
1 1 1   -7    4    2 o  156.473   3.3711  140.186   6.0367  190.645   9.0817  100.243   8.0802  182.436   4.3497  132.256   5.3384 50.18004 6.886093 
1 1 1   -7    4    3 o  289.167   5.7629  479.421   19.072  479.421   19.072   0.0000   0.0000  289.167   5.7629  ?   ?  0.000000 5.762950 
1 1 1   -7    4    4 o  123.335   4.1114   87.142   5.8033   98.418   7.4670   69.943   9.2222  131.037   4.9791  110.116   7.3603 20.92157 8.886280 
1 1 1   -7    4    5 o  165.747   2.9067  157.304   5.5138  180.700   6.8763  115.170   9.2278  177.626   3.3826  141.694   5.6905 35.93216 6.619914 
1 1 1   -7    4    6 o  153.368   4.0741  134.795   7.1509  191.615   11.408   98.015   9.1780  182.751   5.4543  130.659   6.1378 52.09187 8.211064 
1 1 1   -7    4    7 o  147.295   4.4347  124.406   7.4757  216.699   11.508   57.033   9.8327  194.327   5.1747   99.056   8.7639 95.27057 10.17761 
1 1 1   -7    4    8 o  176.127   4.2573  177.926   8.5813  145.230   12.060  211.463   12.214  158.857   6.6333  191.850   5.5626 -32.99312 8.656979 
1 1 1   -7    4    9 o   56.150   18.049   18.797   13.161   18.269   13.281   47.654   98.215   55.601   18.152  101.676   44.458 -46.07486 48.02101 
1 1 1   -7    4   10 o  103.959   10.139   63.871   11.909   5.0376   73.151   65.473   12.070   79.484   36.262  105.264   10.145 -25.78000 37.65462 
1 1 1   -7    4   11 o   99.877   7.4335   58.404   8.4359   59.935   11.391   56.545   12.554  100.260   10.063   96.737   11.569 3.522911 15.33325 
1 1 1   -7    4   12 o   76.927   10.494   36.072   8.9978   56.483   12.849   16.431   12.604   95.728   11.991   51.037   17.687 44.69149 21.36885 
1 1 1   -7    4   13 o   80.310   8.2081   38.731   7.4381   22.571   8.8210   78.492   13.837   58.755   13.413  112.826   10.850 -54.07140 17.25204 
1 1 1   -7    4   14 o  117.534   5.9164   81.342   7.9328   75.210   9.7050   93.687   13.770  111.972   7.6187  123.178   9.8505 -11.20564 12.45299 
1 1 1   -7    5    2 o  121.272   4.3296   84.253   6.0091   84.093   6.0279  109.698   76.059  121.156   4.3474  131.666   43.461 -10.50999 43.67794 
1 1 1   -7    5    3 f  333.473   7.1886  638.603   27.435  715.615  164.697  636.405   27.823  329.861   44.785  332.880   7.3034 -3.018372 45.37663 
1 1 1   -7    5    4 o  158.515   3.7180  143.939   6.7449  190.432   10.162  107.327   9.0176  182.256   4.8719  136.775   5.7608 45.48119 7.544692 
1 1 1   -7    5    5 o  136.227   4.7794  106.411   7.4513  179.855   11.497   53.225   9.7842  177.029   5.6749   95.674   9.0430 81.35560 10.67618 
1 1 1   -7    5    6 o  185.326   4.0963  196.887   8.6882  236.374   13.189  166.619   11.547  202.895   5.6801  170.321   5.9241 32.57365 8.207209 
1 1 1   -7    5    7 o  102.468   7.0540   60.751   8.2218   36.755   12.052   81.639   11.245   78.054   14.007  118.625   8.3356 -40.57145 16.29930 
1 1 1   -7    5    8 o   61.788   12.477   23.163   8.5188   65.666   12.474 -13.9914   11.662  105.687   10.450   28.043   13.332 77.64395 16.93935 
1 1 1   -7    5    9 o  100.478   7.4985   58.810   8.5606   40.197   12.198   76.876   12.017   81.181   13.611  114.464   9.2527 -33.28319 16.45791 
1 1 1   -7    5   10 o  ?   ?  -47.9829   8.1637 -52.0503   11.211 -43.3916   11.911  ?   ?    19.727   10.019 0.000000 10.01909 
1 1 1   -7    5   11 o   65.955   11.797   27.014   8.5779   2.7549   12.216   50.613   12.048   37.979   16.130   90.738   11.888 -52.75891 20.03760 
1 1 1   -7    5   12 o   18.532   9.3074 -24.2716   8.7033 -76.1368   11.550   43.881   13.239  ?   ?    81.875   14.668 0.000000 14.66814 
1 1 1   -7    5   13 o   29.906   13.102   0.1774   8.5681   9.0129   10.747 -15.2358   14.194   40.446   15.885   29.570   14.231 10.87673 21.32685 
1 1 1   -7    5   14 o   36.075   15.709   3.4986   12.151   3.0937   12.209   45.844  124.848   35.849   15.675   58.569   29.977 -22.72087 33.82780 
1 1 1   -7    6    2 o  122.396   6.0356   85.949   8.4544   85.646   8.4893  122.631   93.411  122.178   6.0713  137.443   48.121 -15.26492 48.50252 
1 1 1   -7    6    3 o   60.608   13.873   22.183   9.4153   41.819   67.518   21.794   9.5082   98.376   39.429   60.051   14.080 38.32504 41.86767 
1 1 1   -7    6    4 o  380.083   7.4912  831.022   32.586  831.022   32.586   0.0000   0.0000  380.083   7.4912  ?   ?  0.000000 7.491195 
1 1 1   -7    6    5 f  358.986   7.5866  742.113   31.169   0.0000   0.0000  742.113   31.169  ?   ?   358.986   7.5866 0.000000 7.586565 
1 1 1   -7    6    6 o  125.013   5.3710   89.774   7.6844  128.169   11.796   61.466   10.128  149.186   6.9089  102.768   8.6932 46.41724 11.10423 
1 1 1   -7    6    7 o  190.874   3.8600  209.001   8.4320  223.093   11.311  191.373   12.651  197.035   5.0159  182.314   6.0631 14.72139 7.868996 
1 1 1   -7    6    8 o  209.117   5.2626  251.779   12.595  251.779   12.595   0.0000   0.0000  209.117   5.2626  ?   ?  0.000000 5.262576 
1 1 1   -7    6    9 o  114.158   9.7396   77.218   12.603   56.129   84.431   77.699   12.746   89.690   40.111  114.482   9.8233 -24.79164 41.29667 
1 1 1   -7    6   10 o   69.278   11.959   29.760   9.1393   37.087   12.482   21.294   13.418   76.079   14.869   56.898   18.217 19.18110 23.51491 
1 1 1   -7    6   11 o   60.995   14.989   24.755   10.388   24.587   16.883   24.858   13.178   58.900   20.467   59.792   17.877 -0.8923035 27.17495 
1 1 1   -7    6   12 o   72.061   9.1317   31.902   7.3620   30.189   9.6967   34.233   11.312   67.838   12.962   71.364   14.348 -3.525963 19.33582 
1 1 1   -7    6   13 o   20.353   10.186 -24.2073   9.9982  -2.7529   13.567 -49.7051   14.791   33.727   15.473   21.640   11.008 12.08615 18.98924 
1 1 1   -7    7    1 o  141.231   5.5971  114.414   9.0468  113.507   9.0818  231.307  103.129  140.668   5.6413  181.688   48.634 -41.02057 48.96006 
1 1 1   -7    7    2 o  120.387   6.6728   83.508   9.1576  180.678   83.796   82.334   9.2128  161.484   44.099  119.524   6.7627 41.95921 44.61446 
1 1 1   -7    7    3 o   89.981   6.6770   46.790   6.8269   58.195   10.597   38.699   8.9258   99.982   9.3708   81.280   9.7926 18.70268 13.55388 
1 1 1   -7    7    4 o  153.015   3.9295  134.220   6.8813  117.136   9.9534  149.862   9.5241  142.765   6.0919  161.581   5.1503 -18.81624 7.977264 
1 1 1   -7    7    5 f  112.966   5.9308   73.586   7.6408   75.005   9.8386   71.429   12.129  113.777   7.5995  110.589   9.6805 3.187675 12.30707 
1 1 1   -7    7    6 o   52.913   13.747   17.162   8.3999   15.931   11.388   18.632   12.440   51.947   16.799   55.622   17.511 -3.675350 24.26617 
1 1 1   -7    7    7 o   37.473   14.452   5.9262   8.7701   8.4895   11.485   2.3414   13.582   43.299   16.579   40.409   17.077 2.890602 23.80083 
1 1 1   -7    7    8 o   60.755   17.558   23.794   12.896   71.884  103.184   23.031   12.998   93.907   42.929   59.835   17.723 34.07140 46.44396 
1 1 1   -7    7    9 o  100.866   13.115   63.169   14.781   63.169   14.781   0.0000   0.0000  100.866   13.115  ?   ?  0.000000 13.11454 
1 1 1   -7    7   10 o   22.362   11.089 -23.0656   10.756  -4.6666   18.959 -31.7979   13.061   40.191   18.384   23.477   11.734 16.71396 21.80968 
1 1 1   -7    7   11 o   68.848   11.265   30.137   8.5688   22.608   11.347   40.131   13.072   56.489   16.511   76.577   15.449 -20.08781 22.61163 
1 1 1   -7    7   12 o   42.262   14.992   12.043   9.0897   1.8980   11.990   25.754   13.939   34.872   15.381   57.234   18.591 -22.36179 24.12943 
1 1 1   -7    7   13 o   30.288   14.454  -9.4072   13.974  -8.4565   14.060 -86.5262  126.633   30.765   14.630   49.449   25.534 -18.68424 29.42798 
1 1 1   -7    8    1 o   31.680   14.287  -5.4316   10.964  -6.8607   11.032  109.505   98.934   30.903   14.092  129.598   48.888 -98.69569 50.87803 
1 1 1   -7    8    2 o  132.759   4.2669  101.054   6.4830   69.129   9.1341  133.462   9.2029  109.349   7.3414  152.489   5.2734 -43.13983 9.039073 
1 1 1   -7    8    3 o  354.820   5.6208  723.331   22.825  778.398   32.539  669.985   32.026  367.417   7.7382  340.707   8.2134 26.70935 11.28449 
1 1 1   -7    8    4 o  190.643   3.8092  208.441   8.3111  210.028   11.524  206.720   11.998  191.173   5.2670  189.620   5.5288 1.552750 7.636006 
1 1 1   -7    8    5 o  194.836   3.4959  217.736   7.7952  231.081   12.019  208.046   10.241  200.424   5.2400  190.270   4.7031 10.15369 7.041050 
1 1 1   -7    8    6 o   52.243   15.016   16.931   9.4557 -16.8670   14.133   44.322   12.723   30.506   14.552   85.191   13.499 -54.68515 19.84911 
1 1 1   -7    8    7 o   39.849   17.689  -2.3856   16.108   0.1595   16.297 -110.0555  105.999   41.569   18.145   68.763   34.218 -27.19482 38.73109 
1 1 1   -7    8    8 o  124.733   6.8609   91.097   9.7564   61.440   15.553  110.337   12.528   98.684   14.179  136.745   8.0403 -38.06181 16.29980 
1 1 1   -7    8    9 o  142.233   6.6686  118.672   10.855   43.954   19.283  153.333   13.134   76.814   21.228  161.405   7.1100 -84.59067 22.38747 
1 1 1   -7    8   10 o   45.110   16.094   13.370   10.489   13.370   10.489   0.0000   0.0000   45.110   16.094  ?   ?  0.000000 16.09361 
1 1 1   -7    8   11 o   67.927   11.700   30.226   8.7672   20.122   11.902   42.212   12.963   51.760   17.197   77.429   15.172 -25.66964 22.93305 
1 1 1   -7    8   12 o   90.692   12.014   55.153   12.163   56.264   12.228 -48.4319  118.085   91.693   11.935   50.057   25.797 41.63611 28.42395 
1 1 1   -7    9    1 o   74.820   11.951   33.368   9.8892 -20.9049   59.755   34.896   10.027   71.808   32.766   76.581   11.822 -4.773201 34.83304 
1 1 1   -7    9    2 o  140.911   4.6674  113.982   7.5270  112.067   11.721  115.327   9.8194  139.201   7.3838  141.586   6.0599 -2.385956 9.552077 
1 1 1   -7    9    3 o  143.514   4.6445  118.307   7.6284   84.377   12.410  138.915   9.6715  120.228   9.0862  155.402   5.4380 -35.17435 10.58915 
1 1 1   -7    9    4 o  106.113   6.4236   65.249   7.7642   71.407   13.320   62.080   9.5555  109.841   10.733  103.095   8.1656 6.745865 13.48590 
1 1 1   -7    9    5 o   96.026   7.8754   54.015   8.5787   74.076   14.107   42.244   10.806  111.338   11.224   83.667   11.598 27.67177 16.13971 
1 1 1   -7    9    6 o  111.866   12.831   76.621   16.130   77.209   16.302   49.117  111.480  112.245   12.926   86.384   41.113 25.86090 43.09698 
1 1 1   -7    9    7 f   51.147   17.436   16.739   12.232   30.218   83.502   16.443   12.365   74.425   35.465   50.851   17.525 23.57408 39.55860 
1 1 1   -7    9    8 f   34.495   14.761   2.1715   10.369 -56.4436   17.498   33.893   12.873   24.240   12.294   70.513   16.281 -46.27299 20.40107 
1 1 1   -7    9    9 o   70.935   10.369   31.594   8.1695   5.3597   10.335   75.297   13.339   36.559   15.132  109.645   10.769 -73.08627 18.57236 
1 1 1   -7    9   10 o   72.967   10.582   34.107   8.5790 -17.8147   11.084  111.691   13.549   23.918   11.745  134.653   8.8413 -110.7346 14.70066 
1 1 1   -7    9   11 o  117.733   8.8988   86.837   11.902   87.796   11.987   20.036  100.077  118.366   8.9141   51.779   26.527 66.58743 27.98473 
1 1 1   -7   10    1 o  135.309   4.7688  105.188   7.3848   79.322   12.775  118.170   9.0502  116.393   9.6779  143.318   5.5177 -26.92517 11.14032 
1 1 1   -7   10    2 o   94.737   7.3413   52.247   7.8974   7.2264   13.755   74.385   9.6456   44.627   17.829  113.101   7.4944 -68.47365 19.33964 
1 1 1   -7   10    3 o   43.751   14.520   11.162   8.4857   14.442   15.270   9.6969   10.207   51.995   19.287   43.225   15.813 8.770306 24.94084 
1 1 1   -7   10    4 o   90.492   8.1161   48.206   8.3160   12.261   14.318   66.503   10.216   48.773   18.550  106.273   8.4696 -57.49981 20.39215 
1 1 1   -7   10    5 f   59.093   13.908   22.298   9.2495  117.952   16.638 -20.4895   11.128  140.183   10.445   24.049   11.801 116.1340 15.75964 
1 1 1   -7   10    6 o   80.948   11.700   40.728   10.525   14.140   80.069   41.196   10.617   69.417   33.506   81.399   11.736 -11.98181 35.50217 
1 1 1   -7   10    7 o   41.068   14.854   10.159   8.9693 -24.0149   13.946   34.267   11.713   26.624   13.094   71.651   14.775 -45.02677 19.74201 
1 1 1   -7   10    8 o   30.619   12.946   2.3476   7.8126 -16.7460   9.9682   32.754   12.579   22.811   11.188   67.720   16.404 -44.90828 19.85645 
1 1 1   -7   10    9 o   22.735   10.968 -10.4755   8.5553 -12.9751   11.309  -7.1303   13.082   25.961   12.546   30.785   14.480 -4.824677 19.15884 
1 1 1   -7   10   10 o   78.102   9.4938   38.965   8.3114   25.224   11.522   53.873   12.001   56.363   16.685   89.323   12.047 -32.96038 20.57926 
1 1 1   -7   10   11 o  ?   ?  -49.5370   12.894 -50.5701   12.974   32.924  115.915  ?   ?    46.792   24.171 0.000000 24.17089 
1 1 1   -7   11    1 o   75.534   9.7591   33.973   8.2389   75.077   14.221   13.205   10.108  112.195   11.226   47.375   15.852 64.82051 19.42405 
1 1 1   -7   11    2 o   50.131   13.637   15.727   8.0312  -1.9694   13.804   24.783   9.8745   37.287   16.472   62.774   14.090 -25.48715 21.67677 
1 1 1   -7   11    3 o   54.625   14.108   19.025   8.8812   26.267   15.762   15.656   10.750   62.670   19.708   50.029   16.331 12.64054 25.59533 
1 1 1   -7   11    4 o  121.727   6.5688   86.714   9.1172  103.140   16.636   79.663   10.900  130.081   11.287  115.907   8.2713 14.17405 13.99318 
1 1 1   -7   11    5 o   31.520   13.416   1.6176   8.4848   1.8285   12.809   1.4527   11.326   37.297   16.185   35.260   15.260 2.037804 22.24481 
1 1 1   -7   11    6 o   16.092   8.1479 -24.8554   7.4835 -29.3314   10.726 -20.6098   10.446   20.435   10.273   22.420   11.084 -1.984901 15.11214 
1 1 1   -7   11    7 o   25.601   11.966  -5.9066   8.6952 -45.0616   12.187   34.693   12.410   19.245   9.8087   69.861   15.881 -50.61653 18.66607 
1 1 1   -7   11    8 o   98.420   7.7501   59.081   8.6588   65.538   12.461   53.052   12.041  100.673   10.994   89.488   12.064 11.18478 16.32221 
1 1 1   -7   11    9 o   95.700   7.4634   56.236   8.1096 -12.5128   11.915  115.570   11.069   26.367   12.775  137.855   7.0395 -111.4882 14.58572 
1 1 1   -7   11   10 o   45.383   23.536   4.6027  132.185   0.0000   0.0000   4.6027  132.185  ?   ?    45.383   23.536 0.000000 23.53563 
1 1 1   -7   12    1 o   95.899   7.8652   54.199   8.5562   4.9070   18.290   68.008   9.6808   46.072   19.656  107.466   7.9272 -61.39413 21.19456 
1 1 1   -7   12    2 f   90.069   7.9283   48.062   8.0892   96.101   16.918   33.825   9.2102  125.191   11.953   74.142   11.204 51.04903 16.38332 
1 1 1   -7   12    3 o   32.036   13.150   3.1778   7.7208  -5.4711   12.626   8.3442   9.7580   32.648   14.959   39.980   15.288 -7.331955 21.38908 
1 1 1   -7   12    4 o  127.987   6.7131   96.645   9.7987   97.046   9.8317   37.199  119.660  128.249   6.7219   68.816   34.555 59.43239 35.20227 
1 1 1   -7   12    5 o   38.938   14.895   8.6384   9.2647   66.249   73.757   7.7148   9.3387   67.417   32.444   37.972   14.838 29.44560 35.67585 
1 1 1   -7   12    6 o   54.042   15.477   21.051   10.062   51.337   72.577   20.458   10.160   60.507   29.779   53.170   15.647 7.337204 33.63976 
1 1 1   -7   12    7 o   32.637   14.354   2.0147   10.370 -53.5348   69.708   3.2719   10.487   46.631   23.738   33.710   14.637 12.92091 27.88753 
1 1 1   -7   12    8 f  106.909   8.3556   71.588   10.142  -1.8475   79.125   72.815   10.226   47.446   24.250  107.828   8.3520 -60.38160 25.64836 
1 1 1   -7   12    9 o   44.465   23.070   11.936  131.372   0.0000   0.0000   11.936  131.372  ?   ?    44.465   23.070 0.000000 23.07016 
1 1 1   -7   13    1 o   35.942   14.724   4.4969   9.6547 -16.7730   66.361   4.9568   9.7586   61.384   29.834   36.506   14.861 24.87815 33.33091 
1 1 1   -7   13    2 o   18.597   9.3229 -22.8664   8.5374   56.663   71.207 -24.0263   8.5995   72.037   33.851   18.384   9.2356 53.65249 35.08788 
1 1 1   -7   13    3 o   65.511   33.299   29.256  133.411   0.0000   0.0000   29.256  133.411  ?   ?    65.511   33.299 0.000000 33.29873 
1 1 1   -7   13    4 o   30.683   13.725  -0.9952   9.8910   63.393   67.772  -2.3965   9.9980   65.110   31.274   29.874   13.542 35.23634 34.07985 
1 1 1   -7   13    5 o   83.397   10.154   44.176   9.4917   21.384   73.702   44.561   9.5714   55.338   27.691   83.727   10.200 -28.38828 29.50945 
1 1 1   -7   13    6 o   39.678   14.430   10.890   8.4802   65.789   74.733   10.174   8.5354   55.388   27.740   38.794   14.414 16.59369 31.26108 
1 1 1   -7   13    7 o   33.726   14.362   5.4784   9.7307   56.102   81.460   4.7456   9.8009   49.444   25.214   33.163   14.274 16.28078 28.97443 
1 1 1   -7   13    8 o   42.501   22.095 -41.3397  147.160   0.0000   0.0000 -41.3397  147.160  ?   ?    42.501   22.095 0.000000 22.09474 
1 1 1   -7   14    1 o   45.114   15.753   13.229   10.008  -8.7728   65.161   13.761   10.128   58.112   28.523   45.797   15.856 12.31553 32.63409 
1 1 1   -7   14    2 o   79.455   9.2843   38.931   8.2833   48.116   73.021   38.812   8.3371   64.009   31.153   79.280   9.3698 -15.27116 32.53154 
1 1 1   -7   14    3 o  116.328   5.7992   79.765   7.7206   7.9308   75.504   80.524   7.7613   55.726   27.905  116.879   5.8023 -61.15322 28.50215 
1 1 1   -7   14    4 o   58.091   13.814   23.844   9.0493   26.797   74.168   23.800   9.1175   53.877   27.074   57.947   13.922 -4.069569 30.44367 
1 1 1   -7   14    5 o   27.298   13.034  -8.5144   11.394   32.511   79.581  -9.3730   11.513   50.384   25.621   27.074   12.974 23.31051 28.71817 
1 1 1   -7   14    6 f   49.605   17.185   21.808   11.897   10.249   99.440   21.976   11.983   45.405   23.412   49.720   17.245 -4.314381 29.07778 
1 1 1   -7   15    1 o   84.611   8.3994   43.792   8.0260  -7.0280   72.424   44.424   8.0757   54.775   27.415   85.233   8.3876 -30.45809 28.66903 
1 1 1   -7   15    2 o   35.890   14.827   6.1566   9.8966   41.232   78.999   5.5974   9.9752   56.519   28.338   35.448   14.785 21.07063 31.96266 
1 1 1   -6  -22    1 o   57.685   7.0304   19.508   4.5453   0.1660   7.6792   29.938   5.6393   29.780   12.722   71.652   6.9649 -41.87268 14.50348 
1 1 1   -6  -22    2 o  110.247   2.4383   69.632   3.0765   57.378   7.0946   72.470   3.4142   99.562   6.2582  112.460   2.6528 -12.89758 6.797258 
1 1 1   -6  -22    3 o   16.991   8.3225 -10.5660   5.4576 -16.0470   9.3867  -7.7670   6.7079   23.001   11.189   21.552   10.207 1.449114 15.14482 
1 1 1   -6  -21    1 o   80.649   3.8955   37.315   3.5956   26.124   6.0256   43.503   4.4807   66.735   8.0523   86.926   4.5196 -20.19098 9.233962 
1 1 1   -6  -21    2 o   24.353   9.8347   1.5403   4.2353 -13.1627   7.3947   8.7179   5.1667   20.264   9.8735   38.252   11.130 -17.98853 14.87864 
1 1 1   -6  -21    3 o   35.220   10.364   7.3444   4.4572   12.177   8.1231   5.2625   5.3315   45.428   14.126   32.231   11.476 13.19765 18.20046 
1 1 1   -6  -21    4 o  107.042   2.5726   65.635   3.1516   44.326   8.6878   68.864   3.3819   87.037   8.8447  109.638   2.6953 -22.60085 9.246293 
1 1 1   -6  -21    5 o   62.295   7.1053   22.669   4.9750   26.513   8.9318   20.940   5.9903   66.297   12.222   59.444   9.0944 6.853195 15.23443 
1 1 1   -6  -21    6 o   53.275   8.5386   16.830   5.0302   43.139   10.409   8.8125   5.7457   85.355   10.904   38.724   11.854 46.63063 16.10672 
1 1 1   -6  -21    7 o   91.146   43.010 -35.3991  117.132   0.0000   0.0000 -35.3991  117.132  ?   ?    91.146   43.010 0.000000 43.01005 
1 1 1   -6  -20    1 o   64.711   4.9557   24.186   3.6423   23.047   8.2730   24.459   4.0566   61.804   12.129   65.009   5.5040 -3.205399 13.31983 
1 1 1   -6  -20    2 o  101.926   3.2253   59.535   3.7623   67.922   7.4250   56.637   4.3641  108.512   6.0022   99.385   3.8368 9.126976 7.123785 
1 1 1   -6  -20    3 o  121.563   1.9868   84.607   2.7641   84.802   6.6600   84.567   3.0381  121.543   4.7879  121.527   2.1844 0.1636505E-01 5.262705 
1 1 1   -6  -20    4 o  229.495   3.6576  301.936   9.6065  252.240   82.476  302.620   9.6724  188.613   39.475  229.752   3.6785 -41.13971 39.64633 
1 1 1   -6  -20    5 o  143.038   1.8428  117.131   3.0166  118.837   58.521  117.127   3.0207  129.622   37.386  143.035   1.8453 -13.41248 37.43160 
1 1 1   -6  -20    6 o  152.211   1.2784  132.606   2.2270  150.559   63.576  132.583   2.2283  145.583   37.817  152.199   1.2793 -6.615540 37.83887 
1 1 1   -6  -20    7 o  157.904   1.4233  142.719   2.5721   95.636   62.947  142.798   2.5743  116.124   39.554  157.948   1.4241 -41.82362 39.57922 
1 1 1   -6  -20    8 o   89.918   4.7310   46.548   4.8514   12.956   57.173   46.791   4.8690   79.315   34.306   90.154   4.7357 -10.83891 34.63172 
1 1 1   -6  -20    9 o  193.133   2.6474  213.675   5.8515  112.508   71.855  214.350   5.8710  122.455   42.243  193.437   2.6520 -70.98219 42.32587 
1 1 1   -6  -19    1 o  143.708   1.2025  118.195   1.9777  139.885   58.563  118.170   1.9788  143.930   35.721  143.693   1.2033 0.2373962 35.74109 
1 1 1   -6  -19    2 o   52.967   7.0323   16.421   4.1575   13.652   7.0125   17.922   5.1627   47.586   12.656   55.124   8.4531 -7.537521 15.21975 
1 1 1   -6  -19    3 o   60.453   6.1073   21.212   4.1675   1.2747   7.0865   31.752   5.1526   30.010   12.485   74.083   6.1324 -44.07279 13.90934 
1 1 1   -6  -19    4 o  181.282   3.9576  188.391   8.2108  188.286   8.2422  202.242   94.226  181.229   3.9739  164.218   47.461 17.01100 47.62700 
1 1 1   -6  -19    5 o   28.584   13.223  -8.1459   10.205  -8.1459   10.205   0.0000   0.0000   28.584   13.223  ?   ?  0.000000 13.22324 
1 1 1   -6  -19    6 o   19.093   9.6738 -37.7311   10.658 -37.6059   10.705 -52.0977  114.682   19.193   9.7214   91.643   43.030 -72.44991 44.11462 
1 1 1   -6  -19    7 o  187.828   4.4605  202.387   9.5884  202.561   9.6116  166.645  137.961  187.908   4.4694  143.053   56.680 44.85425 56.85575 
1 1 1   -6  -19    8 o  162.136   4.9952  150.921   9.2689  150.639   9.2996  193.338  114.144  161.982   5.0165  152.757   53.210 9.225586 53.44620 
1 1 1   -6  -19   10 o  120.734   2.8538   83.512   3.9432  -0.7771   7.6207  114.330   4.6081   28.920   12.517  141.266   2.8502 -112.3457 12.83745 
1 1 1   -6  -19   11 o   28.618   13.148  -6.8154   9.8436  -6.8154   9.8436   0.0000   0.0000   28.618   13.148  ?   ?  0.000000 13.14768 
1 1 1   -6  -18    1 o   35.951   10.457   7.6048   4.5609   4.9543   7.1446   9.4278   5.9253   34.573   13.115   40.128   11.985 -5.555218 17.76579 
1 1 1   -6  -18    2 o   13.983   7.0134 -14.1761   4.8628 -17.7292   8.0071 -12.0999   6.1209   19.763   9.7577   17.945   8.7946 1.817923 13.13610 
1 1 1   -6  -18    3 o  122.923   1.2094   86.475   1.7014   70.633   5.8328   87.948   1.7787  111.002   4.5915  123.965   1.2538 -12.96345 4.759570 
1 1 1   -6  -18    4 o  186.057   1.8341  198.149   3.9054  244.842   8.9909  187.291   4.3358  206.717   3.8004  180.879   2.0945 25.83788 4.339357 
1 1 1   -6  -18    5 o  168.155   2.1412  161.875   4.1207  110.547   6.3657  198.896   5.4062  138.885   4.0049  186.378   2.5345 -47.49287 4.739508 
1 1 1   -6  -18    6 o   73.047   4.3429   30.700   3.6142   63.476   8.1955   22.786   4.0270  104.848   6.8679   62.747   5.6690 42.10098 8.905382 
1 1 1   -6  -18    7 o  132.861   2.1239  101.060   3.2294  101.980   8.6503  100.912   3.4811  133.262   5.6719  132.758   2.2912 0.5039520 6.117156 
1 1 1   -6  -18    8 o  147.081   1.1493  123.808   1.9346  121.800   8.0297  123.931   1.9934  145.697   4.8156  147.154   1.1836 -1.456772 4.958952 
1 1 1   -6  -18    9 o  237.867   3.2943  324.207   8.9681  259.195   13.572  374.597   11.948  212.417   5.5828  255.592   4.0847 -43.17560 6.917530 
1 1 1   -6  -18   10 o  123.801   1.7076   87.738   2.4194   60.056   8.6157   90.107   2.5208  101.808   7.4462  125.461   1.7556 -23.65306 7.650341 
1 1 1   -6  -18   11 o  162.306   4.8048  151.237   8.9250  150.889   8.9525  207.605  113.942  162.117   4.8252  155.880   53.215 6.237061 53.43342 
1 1 1   -6  -18   12 o  230.182   4.3644  304.078   11.497  304.818   11.570  245.704  102.745  230.458   4.3867  172.682   49.459 57.77579 49.65363 
1 1 1   -6  -17    1 o  108.460   2.9454   67.347   3.6561   32.814   5.8405   89.599   4.6883   75.318   6.8506  125.094   3.2748 -49.77653 7.593073 
1 1 1   -6  -17    2 o  160.440   1.0294  147.305   1.8902  191.321   6.6548  143.443   1.9713  182.797   3.1810  158.322   1.0880 24.47513 3.361951 
1 1 1   -6  -17    3 o   79.087   3.0429   35.812   2.7541   41.339   5.7212   34.144   3.1422   84.697   5.9399   77.216   3.5557 7.480965 6.922806 
1 1 1   -6  -17    4 o   60.683   5.3109   21.272   3.6512   23.276   6.9702   20.514   4.2864   62.803   10.036   59.453   6.4006 3.349930 11.90303 
1 1 1   -6  -17    5 o  106.075   2.1847   64.409   2.6522   7.4680   6.3649   76.372   2.9175   37.219   12.578  115.507   2.2070 -78.28750 12.77013 
1 1 1   -6  -17    6 o  262.705   3.1357  395.227   9.4276  422.129   14.981  377.588   12.131  271.352   4.8241  256.701   4.1291 14.65067 6.349965 
1 1 1   -6  -17    7 o  224.779   2.5500  289.290   6.5598  314.067   11.509  277.366   7.9837  234.082   4.2959  220.063   3.1700 14.01923 5.338884 
1 1 1   -6  -17    8 o  118.956   1.2526   80.986   1.7053   96.560   63.874   80.975   1.7059  120.493   39.830  118.948   1.2531 1.545265 39.85018 
1 1 1   -6  -17    9 o   60.865   5.6705   21.457   3.9045   11.150   8.5173   24.199   4.3933   44.409   14.538   64.626   6.0088 -20.21621 15.73099 
1 1 1   -6  -17   10 o  139.656   1.1923  111.624   1.9057  126.524   7.9700  110.721   1.9626  148.500   4.6896  139.089   1.2330 9.411682 4.848962 
1 1 1   -6  -17   11 o   70.466   4.4108   28.597   3.5392   12.012   7.3795   33.551   4.0333   44.962   13.363   76.325   4.6394 -31.36278 14.14502 
1 1 1   -6  -17   12 o  173.374   2.1415  172.115   4.2492   97.014   85.164  172.303   4.2545  117.551   45.113  173.469   2.1430 -55.91783 45.16433 
1 1 1   -6  -17   13 o   33.080   14.137   0.1461   9.4903   0.4924   9.5604 -23.1845   78.472   33.493   14.249   79.588   36.765 -46.09492 39.42966 
1 1 1   -6  -16    1 o  300.674   5.8769  518.083   20.223  518.083   20.223   0.0000   0.0000  300.674   5.8769  ?   ?  0.000000 5.876915 
1 1 1   -6  -16    2 o  192.619   1.9720  212.344   4.3472  226.343   7.1451  204.115   5.4778  198.841   3.1398  188.839   2.5346 10.00179 4.035189 
1 1 1   -6  -16    3 o   78.125   3.6968   34.947   3.3053   62.452   6.8516   26.605   3.7735  104.232   5.7661   67.974   4.8832 36.25799 7.555999 
1 1 1   -6  -16    4 o  156.535   1.1503  140.222   2.0608   89.382   5.1800  149.782   2.2462  124.940   3.6226  161.782   1.2132 -36.84219 3.820390 
1 1 1   -6  -16    5 o  232.582   4.6432  309.900   12.359  309.900   12.359   0.0000   0.0000  232.582   4.6432  ?   ?  0.000000 4.643244 
1 1 1   -6  -16    6 o  188.573   1.7760  203.522   3.8328  236.676   8.3771  194.744   4.3104  203.293   3.6006  184.456   2.0419 18.83676 4.139243 
1 1 1   -6  -16    7 o  176.696   1.5729  178.689   3.1808  204.075   7.3760  172.889   3.5254  188.771   3.4142  173.801   1.7724 14.97008 3.846814 
1 1 1   -6  -16    8 o  249.407   5.5729  356.836   15.907  356.836   15.907   0.0000   0.0000  249.407   5.5729  ?   ?  0.000000 5.572944 
1 1 1   -6  -16    9 o  328.794   6.9911  621.426   26.307  621.426   26.307   0.0000   0.0000  328.794   6.9911  ?   ?  0.000000 6.991148 
1 1 1   -6  -16   10 o  226.908   2.4895  294.818   6.4649  293.095   10.379  295.911   8.2641  226.125   4.0104  227.281   3.1771 -1.155853 5.116399 
1 1 1   -6  -16   11 o  194.036   2.2058  215.569   4.8983  243.205   10.261  207.413   5.5744  205.924   4.3541  190.311   2.5594 15.61371 5.050571 
1 1 1   -6  -16   12 o  245.578   3.3784  345.624   9.4950  331.160   15.051  355.186   12.238  240.089   5.4776  248.836   4.2972 -8.746674 6.962025 
1 1 1   -6  -16   13 o  214.962   2.6945  264.698   6.6288  238.470   10.665  281.209   8.4618  203.831   4.5719  221.502   3.3380 -17.67039 5.660799 
1 1 1   -6  -16   14 o  242.368   5.1354  337.586   14.244  337.586   14.244   0.0000   0.0000  242.368   5.1354  ?   ?  0.000000 5.135356 
1 1 1   -6  -15    1 o  216.169   2.3806  267.449   5.8896  258.005   9.0434  274.405   7.7611  212.287   3.7223  218.946   3.0973 -6.659470 4.842411 
1 1 1   -6  -15    2 o  325.483   4.2887  606.613   15.975  607.944   22.783  605.326   22.407  325.729   6.1115  325.033   6.0236 0.6958923 8.581066 
1 1 1   -6  -15    3 o   63.587   5.3117   23.322   3.8300   30.905   6.3727   19.034   4.7921   73.002   7.7461   57.126   7.5119 15.87542 10.79026 
1 1 1   -6  -15    4 o  252.392   5.2890  364.912   15.277  364.912   15.277   0.0000   0.0000  252.392   5.2890  ?   ?  0.000000 5.289048 
1 1 1   -6  -15    5 o  106.340   1.6062   64.715   1.9548   84.452   6.0106   62.380   2.0672  121.438   4.3248  104.403   1.7301 17.03454 4.657995 
1 1 1   -6  -15    6 o  330.786   4.8150  626.795   18.228  739.639   27.248  535.387   24.524  359.160   6.6290  305.534   7.0135 53.62595 9.650529 
1 1 1   -6  -15    7 o  161.587   1.0582  149.419   1.9569  118.785   6.9801  152.032   2.0387  144.009   4.2352  162.993   1.0929 -18.98395 4.373956 
1 1 1   -6  -15    8 o  225.048   4.6962  290.214   12.095  290.214   12.095   0.0000   0.0000  225.048   4.6962  ?   ?  0.000000 4.696160 
1 1 1   -6  -15    9 o  131.000   1.7980   98.223   2.6957  108.430   7.1553   96.535   2.9101  137.548   4.5455  129.866   1.9580 7.681763 4.949230 
1 1 1   -6  -15   10 f   31.705   10.837   5.3387   4.7258   32.485   8.0506  -8.9331   5.8373   74.421   9.6814   18.888   9.0990 55.53339 13.28615 
1 1 1   -6  -15   11 o   31.472   11.437   4.7329   5.3258   45.351   62.434   4.4352   5.3453   96.045   38.106   31.026   11.430 65.01926 39.78291 
1 1 1   -6  -15   12 o  111.896   3.3371   71.745   4.2735   77.685   8.0305   69.398   5.0475  116.096   6.0651  110.017   4.0089 6.079330 7.270211 
1 1 1   -6  -15   13 o  177.986   2.7669  181.469   5.6360   0.0000   0.0000  181.469   5.6360  ?   ?   177.986   2.7669 0.000000 2.766856 
1 1 1   -6  -15   14 o  143.862   2.7972  118.573   4.6054  132.236   9.9187  114.818   5.1999  151.633   5.7156  141.538   3.2101 10.09459 6.555396 
1 1 1   -6  -15   15 o  100.685   6.8772   58.757   7.8772   57.728   7.9088  186.833   88.219   99.777   6.9697  149.617   46.557 -49.83949 47.07623 
1 1 1   -6  -14    1 o  196.505   2.0287  220.989   4.5624  231.299   7.7417  215.502   5.6474  201.014   3.3652  194.043   2.5430 6.970734 4.218008 
1 1 1   -6  -14    2 o  140.214   1.4245  112.507   2.2858   99.090   5.2636  115.625   2.5376  131.567   3.4958  142.143   1.5599 -10.57600 3.828006 
1 1 1   -6  -14    3 o  357.028   7.7617  730.830   31.714  730.830   31.714   0.0000   0.0000  357.028   7.7617  ?   ?  0.000000 7.761669 
1 1 1   -6  -14    4 o  142.368   1.1116  115.987   1.8112  119.699   6.1069  115.629   1.8966  144.598   3.6903  142.148   1.1658 2.450409 3.870088 
1 1 1   -6  -14    5 o  113.099   2.1375   73.207   2.7667   73.289   5.2375   73.176   3.2585  113.139   4.0449  113.071   2.5181 0.6784821E-01 4.764674 
1 1 1   -6  -14    6 o  148.186   1.2046  125.663   2.0428  153.872   72.359  125.640   2.0436  156.336   40.213  148.173   1.2051 8.162750 40.23122 
1 1 1   -6  -14    7 o  296.979   6.3758  505.557   21.670  505.557   21.670   0.0000   0.0000  296.979   6.3758  ?   ?  0.000000 6.375825 
1 1 1   -6  -14    8 o  284.973   3.9834  465.065   12.991  452.415   18.735  476.781   18.030  280.945   5.8269  288.440   5.4620 -7.495636 7.986603 
1 1 1   -6  -14    9 o  162.775   1.7707  151.644   3.2986  146.338   5.6917  154.327   4.0476  159.870   3.1108  164.201   2.1539 -4.330673 3.783722 
1 1 1   -6  -14   10 o  106.174   2.6397   64.540   3.2076  109.386   69.058   64.443   3.2110  129.615   41.309  106.094   2.6446 23.52071 41.39392 
1 1 1   -6  -14   11 o  101.707   3.5924   59.263   4.1816   38.314   7.8440   67.581   4.9424   81.109   8.5806  108.595   3.9767 -27.48689 9.457343 
1 1 1   -6  -14   12 o  191.086   3.0953  209.165   6.7692   0.0000   0.0000  209.165   6.7692  ?   ?   191.086   3.0953 0.000000 3.095334 
1 1 1   -6  -14   13 o   35.593   12.375   6.6692   6.1722 -22.5572   10.367   22.717   7.6821   22.513   11.113   61.564   11.320 -39.05109 15.86358 
1 1 1   -6  -14   14 o   55.443   8.6555   18.197   5.3126   26.415   9.1531   14.022   6.5240   66.140   12.551   48.062   11.919 18.07788 17.30913 
1 1 1   -6  -14   15 o  231.323   2.7897  306.606   7.3855  292.529   11.384  316.837   9.7052  225.728   4.4067  235.047   3.6079 -9.318939 5.695225 
1 1 1   -6  -14   16 o  ?   ?  -63.0335   10.563 -65.2069   10.652   65.869   82.035  ?   ?   100.992   42.284 0.000000 42.28384 
1 1 1   -6  -13    1 o  298.133   4.9355  508.966   16.840  402.939  100.564  512.024   17.081  258.881   34.826  299.026   4.9912 -40.14441 35.18171 
1 1 1   -6  -13    2 o   19.160   9.0859  -6.5887   5.3500  -7.7474   42.295  -6.5699   5.3933   66.753   29.182   19.286   9.1390 47.46687 30.57916 
1 1 1   -6  -13    3 o  198.220   3.0636  224.895   6.9499  349.955   85.156  224.057   6.9731  241.965   31.498  197.850   3.0796 44.11537 31.64830 
1 1 1   -6  -13    4 o   81.545   2.4298   38.058   2.2676  122.621   64.850   37.954   2.2690  140.928   38.923   81.434   2.4346 59.49348 38.99874 
1 1 1   -6  -13    5 f  288.499   5.3858  476.714   17.782  516.181  119.120  475.815   17.984  292.288   36.399  288.224   5.4520 4.064789 36.80476 
1 1 1   -6  -13    6 o  337.053   7.3823  651.277   28.477  651.277   28.477   0.0000   0.0000  337.053   7.3823  ?   ?  0.000000 7.382318 
1 1 1   -6  -13    7 o  153.490   1.2489  134.820   2.1939  140.691   5.7969  133.838   2.3702  156.771   3.2310  152.930   1.3542 3.841309 3.503283 
1 1 1   -6  -13    8 o  178.567   1.8100  182.486   3.6989  131.018   5.1324  238.109   5.3356  151.287   2.9643  203.966   2.2858 -52.67870 3.743243 
1 1 1   -6  -13    9 o  299.810   5.6424  515.153   19.360   0.0000   0.0000  515.153   19.360  ?   ?   299.810   5.6424 0.000000 5.642410 
1 1 1   -6  -13   10 o   68.137   5.0841   26.756   3.9360   37.241   6.5788   20.910   4.9122   80.221   7.2439   59.912   7.3162 20.30956 10.29564 
1 1 1   -6  -13   11 o   37.165   11.590   7.9270   5.4634   22.437   9.0209  -0.4782   6.8658   61.051   13.288   27.837   11.964 33.21405 17.88049 
1 1 1   -6  -13   12 o  194.397   2.4055  216.369   5.3516  226.330   9.2189  211.306   6.5724  198.718   4.0536  192.080   2.9898 6.638077 5.036957 
1 1 1   -6  -13   13 o  124.760   2.7820   89.151   3.9723   96.150   8.3082   87.077   4.5227  129.380   5.6110  123.281   3.2055 6.098595 6.462143 
1 1 1   -6  -13   14 o  203.480   2.5049  237.141   5.8332  244.382   9.5010  232.760   7.3900  206.416   4.0219  201.534   3.2041 4.881912 5.142119 
1 1 1   -6  -13   15 o  114.098   6.2155   75.191   8.0856   74.992   8.1119  105.808  100.543  113.941   6.2445  118.284   47.865 -4.342224 48.27107 
1 1 1   -6  -13   16 o  123.061   6.5269   87.605   9.1594   87.560   9.2014   92.430   95.960  123.023   6.5590  110.851   46.013 12.17272 46.47828 
1 1 1   -6  -13   17 o  119.272   4.7415   81.814   6.4722  140.124   9.5236   31.771   8.8227  155.988   5.3347   72.806   10.926 83.18258 12.15861 
1 1 1   -6  -12    1 o  310.433   3.7798  551.649   13.429  561.464   13.581  119.906   90.074  313.182   3.7890  142.941   47.301 170.2411 47.45271 
1 1 1   -6  -12    2 o  105.262   4.0648   63.430   4.8968   63.695   4.9075   3.0495   74.115  105.481   4.0653   92.567   39.532 12.91425 39.74089 
1 1 1   -6  -12    3 o  184.297   2.2650  194.386   4.7773  194.469   4.7856  170.579   81.282  184.336   2.2684  165.540   42.642 18.79587 42.70230 
1 1 1   -6  -12    4 o  148.912   0.9495  126.893   1.6182  106.819   3.0340  134.874   1.9130  136.621   1.9404  153.523   1.0888 -16.90205 2.225024 
1 1 1   -6  -12    5 o  449.087   9.6638  1157.24   49.668  1223.87  225.868  1153.85   50.914  447.650   44.685  448.396   9.9216 -0.7459412 45.77298 
1 1 1   -6  -12    6 f  292.507   5.1480  490.007   17.234  445.846  104.950  491.231   17.471  272.192   34.463  292.869   5.2124 -20.67694 34.85469 
1 1 1   -6  -12    7 o  158.917   1.6057  144.526   2.9204  121.862   4.0148  169.992   4.2558  145.917   2.4042  172.344   2.1577 -26.42659 3.230412 
1 1 1   -6  -12    8 o  219.229   2.8045  275.102   7.0364  140.136   85.069  276.031   7.0606  149.606   45.576  219.599   2.8094 -69.99309 45.66249 
1 1 1   -6  -12    9 o  131.894   2.3604   99.568   3.5630   98.211   5.7541  100.411   4.5375  130.967   3.8390  132.442   2.9936 -1.475159 4.868207 
1 1 1   -6  -12   10 o  240.618   2.8476  331.440   7.8416  364.604   12.093  307.375   10.301  252.309   4.1879  231.677   3.8851 20.63187 5.712460 
1 1 1   -6  -12   11 o  120.158   2.5584   82.653   3.5181   72.864   7.4228   85.489   3.9954  112.572   5.7810  122.196   2.8570 -9.623344 6.448445 
1 1 1   -6  -12   12 f   49.292   9.8969   14.512   5.3891   22.053   9.3903   10.808   6.5807   60.412   13.874   42.814   12.591 17.59884 18.73600 
1 1 1   -6  -12   13 o  184.671   3.7577  195.451   7.9417  195.544   7.9675  181.264   98.751  184.714   3.7690  155.064   49.396 29.64948 49.53969 
1 1 1   -6  -12   14 o  139.063   3.4960  110.845   5.5640  173.482   8.1590   56.392   7.6072  173.918   4.0992   98.734   6.7732 75.18395 7.917045 
1 1 1   -6  -12   15 o   73.453   7.4017   31.458   6.1373   50.989   9.3818   16.848   8.1145   93.385   8.8854   52.500   13.446 40.88524 16.11667 
1 1 1   -6  -12   16 o   85.744   6.2736   42.607   6.1136   93.107   9.8378   10.835   7.8033  126.822   6.8029   43.146   13.900 83.67574 15.47580 
1 1 1   -6  -12   17 f   76.557   7.6649   34.302   6.6254   51.195   9.8025   20.094   8.9897   93.254   9.3093   56.954   13.911 36.29940 16.73883 
1 1 1   -6  -11    1 o  115.941   1.0499   76.923   1.3931   71.261   2.6499   79.085   1.6377  111.589   2.0750  117.559   1.2173 -5.970078 2.405654 
1 1 1   -6  -11    2 f  212.253   2.2411  257.827   5.4440  266.882   8.0767  250.289   7.3697  215.933   3.2683  209.116   3.0794 6.817368 4.490478 
1 1 1   -6  -11    3 o  152.568   0.9683  133.200   1.6908  123.368   3.0266  137.660   2.0385  146.825   1.8012  155.100   1.1484 -8.275436 2.136181 
1 1 1   -6  -11    4 o  327.482   3.8880  613.927   14.572  631.450   14.756 -72.9087   92.384  332.123   3.8822   85.205   39.546 246.9178 39.73645 
1 1 1   -6  -11    5 o  456.533   6.0313  1193.86   31.512  1239.50   32.433  424.007  133.206  465.173   6.0922  261.275   46.240 203.8975 46.63941 
1 1 1   -6  -11    6 o  191.677   1.7172  210.255   3.7668  191.154   4.6305  247.623   6.4767  182.758   2.2139  208.000   2.7208 -25.24242 3.507715 
1 1 1   -6  -11    7 o  181.367   1.9963  188.251   4.1436  121.798   80.762  188.426   4.1491  141.471   44.629  181.451   1.9980 -39.98027 44.67384 
1 1 1   -6  -11    8 o  393.663   7.6992  888.630   34.687  783.719  171.256  893.119   35.421  356.719   42.804  394.640   7.8427 -37.92068 43.51624 
1 1 1   -6  -11    9 o   98.659   2.3830   55.711   2.6907   69.516   5.8166   51.953   3.0350  110.173   4.6132   95.269   2.7836 14.90378 5.387899 
1 1 1   -6  -11   11 o  295.419   5.5904  500.275   18.901  501.501   19.118  447.281  125.694  295.775   5.6479  263.717   43.138 32.05786 43.50655 
1 1 1   -6  -11   12 o  322.718   7.5141  598.452   27.752   0.0000   0.0000  598.452   27.752  ?   ?   322.718   7.5141 0.000000 7.514059 
1 1 1   -6  -11   13 o  158.759   4.0911  144.464   7.4332   0.0000   0.0000  144.464   7.4332  ?   ?   158.759   4.0911 0.000000 4.091096 
1 1 1   -6  -11   14 o   41.166   12.097   10.053   6.0758 -16.7452   9.0574   31.979   8.1926   22.181   10.834   73.642   9.9776 -51.46139 14.72840 
1 1 1   -6  -11   15 o   80.318   6.6835   37.431   6.0877   24.405   8.8400   49.180   8.3958   63.449   12.618   91.885   8.0656 -28.43596 14.97564 
1 1 1   -6  -11   16 o  146.364   3.2705  122.837   5.4784  135.155   8.6303  114.523   7.0900  153.329   4.9182  141.208   4.3872 12.12088 6.590588 
1 1 1   -6  -11   17 o   67.306   12.962   27.716   9.6224   27.674   9.7054   30.086   73.709   67.217   13.087   86.463   38.137 -19.24642 40.32050 
1 1 1   -6  -11   18 o  173.719   4.3494  173.562   8.6471   49.307  102.740  174.449   8.6779   93.197   42.691  174.161   4.3538 -80.96404 42.91205 
1 1 1   -6  -10    1 o  304.140   4.0018  529.494   13.929  534.419   19.893  524.758   19.510  305.499   5.6899  302.727   5.6313 2.771942 8.005359 
1 1 1   -6  -10    2 o  141.110   0.8642  113.944   1.3956  128.396   2.1652  103.674   1.8252  149.790   1.2631  134.600   1.1849 15.19046 1.731846 
1 1 1   -6  -10    3 o  448.528   9.7655  1153.73   50.128  1153.73   50.128   0.0000   0.0000  448.528   9.7655  ?   ?  0.000000 9.765527 
1 1 1   -6  -10    4 o  486.018   9.8457  1354.92   54.764  1354.92   54.764   0.0000   0.0000  486.018   9.8457  ?   ?  0.000000 9.845722 
1 1 1   -6  -10    5 o  399.030   5.8317  911.950   26.632  841.188   36.998  988.043   38.366  383.047   8.4396  415.172   8.0746 -32.12509 11.68015 
1 1 1   -6  -10    6 o  281.610   5.4647  454.189   17.612  452.267   17.807  540.492  119.334  281.011   5.5370  300.134   35.424 -19.12357 35.85446 
1 1 1   -6  -10    7 o  243.825   4.1891  340.378   11.689  340.176   11.779  353.479   94.817  243.752   4.2225  241.682   35.323 2.069778 35.57458 
1 1 1   -6  -10    8 o  406.160   8.4988  946.288   39.505  978.367  190.690  944.849   40.381  399.717   42.329  405.828   8.6944 -6.111206 43.21264 
1 1 1   -6  -10    9 o  251.897   4.4312  363.358   12.774   0.0000   0.0000  363.358   12.774  ?   ?   251.897   4.4312 0.000000 4.431181 
1 1 1   -6  -10   10 o  231.225   4.2169  306.176   11.159   0.0000   0.0000  306.176   11.159  ?   ?   231.225   4.2169 0.000000 4.216943 
1 1 1   -6  -10   11 o  279.728   5.2140  448.383   16.692   0.0000   0.0000  448.383   16.692  ?   ?   279.728   5.2140 0.000000 5.214037 
1 1 1   -6  -10   12 o  334.535   4.5252  641.265   17.325  641.087   24.597  641.440   24.407  334.259   6.4299  334.358   6.3784 -0.9915161E-01 9.056845 
1 1 1   -6  -10   13 o  245.245   3.0934  344.458   8.6822  344.596   12.534  344.330   12.038  245.181   4.4670  245.103   4.2914 0.7817078E-01 6.194375 
1 1 1   -6  -10   14 o  226.527   3.0739  293.967   7.9691  329.545   11.909  265.121   10.724  239.708   4.3412  215.002   4.3582 24.70578 6.151376 
1 1 1   -6  -10   15 o   73.588   7.1252   31.518   5.9256   38.671   9.0831   26.218   7.8184   80.990   10.013   66.314   10.663 14.67609 14.62732 
1 1 1   -6  -10   16 o  205.475   3.0808  242.039   7.2446  215.976   10.323  267.333   10.170  193.869   4.6526  215.788   4.1179 -21.91980 6.213213 
1 1 1   -6  -10   17 f  135.315   6.9573  106.212   10.738  107.397   10.826   34.157   84.421  136.065   6.9755   89.846   40.150 46.21906 40.75150 
1 1 1   -6  -10   18 o  367.262   6.1240  779.769   25.740  382.779  143.278  793.009   26.166  167.307   59.502  370.336   6.1736 -203.0291 59.82137 
1 1 1   -6   -9    1 o  205.415   1.5220  241.464   3.5781  260.729   5.5397  227.673   4.6870  213.446   2.2678  199.459   2.0533 13.98743 3.059197 
1 1 1   -6   -9    2 o  210.281   1.9936  253.048   4.7978  258.037   7.0534  248.752   6.5453  212.334   2.9026  208.481   2.7433 3.853226 3.993802 
1 1 1   -6   -9    3 o  101.571   2.2533   59.041   2.6193   49.061   3.2262   78.343   4.4866   92.585   3.0448  116.994   3.3509 -24.40928 4.527554 
1 1 1   -6   -9    4 o  367.316   5.4484  772.582   22.904  684.646   31.573  870.265   33.276  345.645   7.9815  389.729   7.4606 -44.08432 10.92542 
1 1 1   -6   -9    5 o  371.668   7.9753  791.727   33.923   0.0000   0.0000  791.727   33.923  ?   ?   371.668   7.9753 0.000000 7.975259 
1 1 1   -6   -9    6 o  559.082   8.5059  1792.20   54.424  2003.37   78.609  1597.79   75.425  590.590   11.630  527.279   12.499 63.31110 17.07308 
1 1 1   -6   -9    7 o  260.363   4.6004  388.156   13.708  387.855   13.832  404.700  102.456  260.260   4.6439  258.905   35.514 1.355927 35.81610 
1 1 1   -6   -9    8 o  203.826   2.1815  237.770   5.0888  249.423   6.8885  223.771   7.5501  208.749   2.8834  197.714   3.3367 11.03467 4.409935 
1 1 1   -6   -9    9 f  400.314   6.9389  918.638   31.790  607.580  151.958  932.875   32.509  312.641   43.661  403.394   7.0418 -90.75302 44.22547 
1 1 1   -6   -9   10 o  124.661   2.8294   88.956   4.0366   71.656   5.8862  104.314   5.5462  111.853   4.5982  134.980   3.5903 -23.12704 5.833854 
1 1 1   -6   -9   11 o  142.838   2.4774  116.784   4.0499  101.427   5.7319  132.094   5.7230  133.089   3.7632  151.894   3.2922 -18.80540 5.000004 
1 1 1   -6   -9   12 o  236.736   3.3608  320.919   9.1054  286.175   12.923  355.170   12.831  223.457   5.0534  248.981   4.5030 -25.52406 6.768596 
1 1 1   -6   -9   13 o  261.441   3.6200  391.544   10.831  411.414   15.842  374.104   14.842  267.843   5.1682  255.419   5.0775 12.42387 7.245097 
1 1 1   -6   -9   14 o  126.659   3.8216   91.950   5.5396  106.216   7.8708   77.947   7.7981  136.046   5.0552  116.339   5.8759 19.70742 7.751191 
1 1 1   -6   -9   15 o  300.763   4.3690  519.133   15.038  426.771   20.180  634.489   22.552  272.227   6.4772  332.099   5.9337 -59.87195 8.784263 
1 1 1   -6   -9   16 o  140.221   4.1303  112.887   6.6281   98.484   10.027  124.065   8.8333  130.441   6.7396  146.848   5.2560 -16.40775 8.546839 
1 1 1   -6   -9   17 o  171.616   3.5137  169.028   6.9012  153.266   10.561  180.774   9.1168  163.037   5.6602  177.313   4.4927 -14.27644 7.226498 
1 1 1   -6   -9   18 o  121.327   5.8048   85.041   8.0601   92.605   96.314   84.987   8.0885  100.739   44.038  121.284   5.8273 -20.54569 44.42155 
1 1 1   -6   -9   19 o   59.898   10.764   21.923   7.1078   6.4443   10.805   33.729   9.4370   39.933   15.850   74.363   11.457 -34.42966 19.55672 
1 1 1   -6   -8    1 o  639.856   9.7826  2347.28   71.636  2476.49  100.658  2214.68  101.973  656.681   13.394  620.836   14.352 35.84552 19.63073 
1 1 1   -6   -8    2 o  225.556   2.9236  291.174   7.5470  291.174   7.5470   0.0000   0.0000  225.556   2.9236  ?   ?  0.000000 2.923619 
1 1 1   -6   -8    3 f  396.060   5.9581  898.278   27.007  753.982   36.951  1063.74   39.569  362.692   8.9021  430.866   8.0244 -68.17429 11.98499 
1 1 1   -6   -8    4 o  394.335   8.4939  891.223   38.333   0.0000   0.0000  891.223   38.333  ?   ?   394.335   8.4939 0.000000 8.493852 
1 1 1   -6   -8    5 o  422.443   6.1279  1022.11   29.627  1179.73   43.281  883.142   40.640  453.673   8.3360  392.467   9.0480 61.20624 12.30263 
1 1 1   -6   -8    6 o  362.240   7.1966  751.907   29.835  752.174   30.439  745.379  150.475  362.294   7.3413  352.395   37.907 9.898895 38.61147 
1 1 1   -6   -8    7 o  199.734   3.1445  228.349   7.1878  228.349   7.1878   0.0000   0.0000  199.734   3.1445  ?   ?  0.000000 3.144485 
1 1 1   -6   -8    8 o  459.563   10.221  1212.73   53.759  1204.77   55.067  1374.43  248.190  458.008   10.506  471.565   46.598 -13.55658 47.76714 
1 1 1   -6   -8    9 o  319.516   5.8983  584.939   21.568  509.718  128.052  587.136   21.881  287.844   39.949  320.110   5.9726 -32.26538 40.39258 
1 1 1   -6   -8   10 o  397.627   6.0237  906.109   27.412  938.514   39.064  874.676   38.474  404.379   8.4410  390.360   8.6121 14.01886 12.05892 
1 1 1   -6   -8   11 o  155.521   2.3629  138.441   4.2056  125.165   6.7140  147.014   5.3951  147.839   3.9682  160.252   2.9417 -12.41251 4.939686 
1 1 1   -6   -8   12 o  174.037   2.7005  173.396   5.3787  151.538   7.3712  198.288   7.8662  162.658   3.9597  186.076   3.6938 -23.41742 5.415153 
1 1 1   -6   -8   13 o  151.988   2.8890  132.272   5.0253  135.388   7.2537  129.396   6.9685  153.717   4.1233  150.280   4.0517 3.436432 5.780822 
1 1 1   -6   -8   14 o  225.351   3.3339  290.941   8.5982  240.688   11.753  348.808   12.612  204.813   5.0141  246.629   4.4682 -41.81599 6.716120 
1 1 1   -6   -8   15 o   52.287   11.147   16.518   6.4669   8.8643   10.794   20.804   8.0769   43.453   16.196   58.565   12.435 -15.11250 20.41932 
1 1 1   -6   -8   16 o  237.835   3.0799  324.291   8.3833  332.843   12.273  316.812   11.478  240.705   4.4553  234.874   4.2701 5.830719 6.171186 
1 1 1   -6   -8   17 o  185.533   3.6022  197.610   7.6486  169.564   11.803  217.913   10.042  171.370   6.0182  194.654   4.5080 -23.28401 7.519321 
1 1 1   -6   -8   18 o   50.339   12.859   15.779   7.4348  -3.9872   11.846   28.626   9.5501   33.295   14.948   68.142   12.714 -34.84645 19.62327 
1 1 1   -6   -8   19 o   18.615   9.2217 -16.5731   7.3693 -14.8342   11.123 -17.9335   9.8384   26.271   12.632   22.823   11.178 3.447910 16.86736 
1 1 1   -6   -7    1 o  295.919   5.3446  501.389   18.100  501.389   18.100   0.0000   0.0000  295.919   5.3446  ?   ?  0.000000 5.344562 
1 1 1   -6   -7    2 o  157.107   0.7255  141.242   1.3045  124.164   1.7166  164.587   2.0070  147.303   1.0182  169.593   1.0340 -22.29099 1.451216 
1 1 1   -6   -7    3 o  336.131   6.9705  647.189   26.814   0.0000   0.0000  647.189   26.814  ?   ?   336.131   6.9705 0.000000 6.970469 
1 1 1   -6   -7    4 o  152.302   0.7849  132.734   1.3680  144.497   1.9207  120.623   1.9490  158.906   1.0561  145.186   1.1729 13.72000 1.578367 
1 1 1   -6   -7    5 o   98.657   1.8874   55.701   2.1310   46.543   2.5382   77.572   3.9226   90.180   2.4594  116.420   2.9441 -26.23901 3.836155 
1 1 1   -6   -7    6 o  304.343   3.7672  530.221   13.121  545.057   18.626  515.608   18.487  308.516   5.2754  300.062   5.3834 8.454498 7.537272 
1 1 1   -6   -7    7 o  370.311   4.7685  785.225   20.209  782.041   28.550  788.422   28.611  369.434   6.7525  370.939   6.7395 -1.505188 9.540294 
1 1 1   -6   -7    8 o  690.862   15.616  2753.46  123.465  2746.20  127.542  2861.59  492.257  689.754   16.157  658.642   66.201 31.11194 68.14421 
1 1 1   -6   -7    9 o  392.690   5.6605  883.463   25.439  893.764   36.087  873.289   35.866  394.737   7.9882  390.184   8.0318 4.552704 11.32790 
1 1 1   -6   -7   10 f  227.912   2.6354  297.326   6.8742  280.712   9.5486  315.200   9.9042  221.419   3.7682  234.630   3.6884 -13.21083 5.272873 
1 1 1   -6   -7   11 o  330.697   4.8046  626.503   18.184  674.855   26.265  581.995   25.199  343.039   6.6902  318.541   6.9123 24.49780 9.619709 
1 1 1   -6   -7   12 o  160.242   2.3893  146.983   4.3817  115.389   6.7272  170.263   5.7747  141.932   4.1415  172.452   2.9259 -30.51976 5.070826 
1 1 1   -6   -7   13 o  319.367   5.7354  585.093   20.963   0.0000   0.0000  585.093   20.963  ?   ?   319.367   5.7354 0.000000 5.735371 
1 1 1   -6   -7   14 o  208.250   3.0863  248.411   7.3556  213.917   11.109  275.335   9.8152  193.092   5.0273  219.178   3.9129 -26.08658 6.370582 
1 1 1   -6   -7   15 o  227.889   3.3255  297.663   8.6731  346.069   13.418  262.923   11.367  245.509   4.7755  214.013   4.6409 31.49577 6.659077 
1 1 1   -6   -7   16 f  139.154   3.9566  111.156   6.3011   97.140   9.5437  121.987   8.3895  129.750   6.4271  145.634   5.0336 -15.88394 8.163584 
1 1 1   -6   -7   17 o   44.938   14.062   12.157   8.0348  -8.4080   13.061   24.678   10.191   32.735   15.078   62.821   14.473 -30.08613 20.90015 
1 1 1   -6   -7   18 o  140.441   4.4651  113.580   7.1767  117.840   11.265  110.670   9.3106  142.426   6.9111  138.310   5.8820 4.115356 9.075350 
1 1 1   -6   -7   19 o   47.886   12.965   14.452   7.2797   5.9629   10.708   21.746   9.9264   39.151   15.699   58.130   14.863 -18.97866 21.61843 
1 1 1   -6   -6    1 o  136.962   0.7431  107.343   1.1647   91.094   1.5498  128.429   1.7655  126.170   1.0733  149.811   1.0297 -23.64075 1.487393 
1 1 1   -6   -6    2 o   78.865   1.9549   35.594   1.7644   19.365   2.2938   59.111   2.7612   58.062   3.4678  101.631   2.3740 -43.56870 4.202538 
1 1 1   -6   -6    3 o  405.367   7.9377  941.593   36.825  949.475   37.815  796.961  161.982  407.047   8.1174  365.151   39.385 41.89600 40.21247 
1 1 1   -6   -6    4 o  318.590   4.3164  581.050   15.738  566.871   22.080  595.695   22.439  314.612   6.1323  322.514   6.0793 -7.901703 8.634968 
1 1 1   -6   -6    5 o  372.364   5.1543  793.918   21.965  782.537   30.918  805.517   31.212  369.569   7.3099  374.958   7.2734 -5.389557 10.31200 
1 1 1   -6   -6    6 o  606.790   9.2798  2111.62   64.443  2128.83   91.299  2094.53   90.975  608.583   13.108  603.648   13.169 4.934814 18.58067 
1 1 1   -6   -6    7 o  408.317   6.0536  955.071   28.289  972.080   40.106  938.229   39.907  411.718   8.5115  404.475   8.6211 7.243317 12.11483 
1 1 1   -6   -6    8 o  417.555   8.7147  1000.26   41.645  996.197   42.541  1093.76  204.011  416.680   8.9208  422.514   42.780 -5.834381 43.70033 
1 1 1   -6   -6    9 o  174.907   2.2786  175.093   4.5611  175.614   6.7049  174.645   6.2228  175.146   3.3450  174.668   3.1130 0.4786224 4.569399 
1 1 1   -6   -6   10 o  233.271   3.1269  311.512   8.3478  285.279   11.716  338.558   11.897  223.178   4.5871  243.141   4.2754 -19.96349 6.270608 
1 1 1   -6   -6   11 o  159.396   2.5637  145.435   4.6768  158.413   7.4785  137.099   5.9933  166.319   3.9289  154.742   3.3842 11.57739 5.185507 
1 1 1   -6   -6   12 o  413.561   7.2669  981.817   34.394   0.0000   0.0000  981.817   34.394  ?   ?   413.561   7.2669 0.000000 7.266925 
1 1 1   -6   -6   13 f  132.390   3.3275  100.380   5.0417   63.392   8.5045  120.423   6.2604  104.809   7.1325  144.989   3.7729 -40.17934 8.068889 
1 1 1   -6   -6   14 o  174.855   2.6945  175.086   5.3920  196.741   8.5076  160.548   6.9708  185.267   4.0125  167.385   3.6389 17.88123 5.416750 
1 1 1   -6   -6   15 o  154.648   3.3780  137.088   5.9787  209.142   9.6695   92.494   7.6071  190.898   4.4260  126.877   5.2389 64.02083 6.858207 
1 1 1   -6   -6   16 o  220.881   5.1826  280.749   13.101  281.180   13.210  255.067  102.019  221.041   5.2221  166.389   49.737 54.65132 50.01086 
1 1 1   -6   -6   17 o   22.998   11.320 -21.0965   10.497  -2.1827  103.865 -21.2917   10.551   83.850   39.842   23.026   11.337 60.82350 41.42318 
1 1 1   -6   -6   18 o   97.603   6.6052   55.567   7.3347   27.666   11.696   73.650   9.4162   65.602   15.773  112.181   7.3754 -46.57875 17.41209 
1 1 1   -6   -6   19 o   18.450   9.1988 -19.4720   7.8153 -44.4524   10.818   7.7954   11.303  ?   ?    41.381   16.278 0.000000 16.27789 
1 1 1   -6   -6   20 o   66.563   32.753 -11.6478   87.651 -11.6478   87.651   0.0000   0.0000   66.563   32.753  ?   ?  0.000000 32.75268 
1 1 1   -6   -5    1 o  381.365   8.3000  833.618   36.226  1007.75  181.459  826.390   36.970  410.551   39.092  379.693   8.5079 30.85852 40.00727 
1 1 1   -6   -5    2 o  178.820   0.8504  182.983   1.7403  175.644   1.9638  209.828   3.7561  175.197   0.9794  191.484   1.7140 -16.28656 1.974106 
1 1 1   -6   -5    3 o  125.408   0.8650   89.997   1.2414   83.338   1.6927   97.748   1.8262  120.679   1.2256  130.696   1.2209 -10.01766 1.729966 
1 1 1   -6   -5    4 o  382.914   5.2319  839.553   22.928  830.552   32.318  848.674   32.532  380.733   7.4170  384.867   7.3860 -4.133362 10.46732 
1 1 1   -6   -5    5 f  268.645   3.2020  413.081   9.8446  402.010   13.773  424.647   14.077  264.987   4.5414  272.347   4.5165 -7.359344 6.404918 
1 1 1   -6   -5    6 o  446.844   6.4940  1143.83   33.210  1123.03   46.775  1164.98   47.159  442.510   9.2362  450.709   9.1427 -8.198944 12.99599 
1 1 1   -6   -5    7 o  196.608   2.0231  221.221   4.5521  251.297   6.8568  197.518   6.0870  209.535   2.8593  185.766   2.8631 23.76875 4.046408 
1 1 1   -6   -5    8 o  395.365   5.5699  895.438   25.203  939.427   36.018  853.240   35.277  404.752   7.7755  385.716   7.9916 19.03638 11.15006 
1 1 1   -6   -5    9 o  500.191   7.7856  1435.14   44.568  1565.51   63.299  1306.97   62.762  521.876   10.598  476.649   11.505 45.22687 15.64273 
1 1 1   -6   -5   10 o  169.354   2.3978  164.163   4.6473  133.865   7.0039  187.995   6.2117  152.894   4.0027  181.218   2.9951 -28.32382 4.999213 
1 1 1   -6   -5   11 o  369.767   5.5884  783.691   23.649  761.327   33.446  806.049   33.443  364.133   8.0259  374.711   7.7984 -10.57813 11.19061 
1 1 1   -6   -5   12 o  229.715   3.1701  302.150   8.3341  277.610   12.482  321.892   11.195  220.088   4.9555  237.048   4.1266 -16.96054 6.448731 
1 1 1   -6   -5   13 o  254.622   3.2211  371.292   9.3864  394.746   14.359  353.791   12.403  262.411   4.7813  248.464   4.3619 13.94783 6.472009 
1 1 1   -6   -5   14 o   54.257   11.017   17.665   6.6073   59.755   10.317 -11.5972   8.6028  101.362   8.9872   23.621   11.291 77.74084 14.43112 
1 1 1   -6   -5   15 o  121.990   4.3727   85.408   6.1047   85.549   9.9400   85.323   7.7356  121.580   7.1755  121.820   5.5485 -0.2394333 9.070494 
1 1 1   -6   -5   16 o   46.774   15.993   12.443   10.291   11.665   10.404   47.735   70.088   45.908   16.060   91.137   38.668 -45.22961 41.87104 
1 1 1   -6   -5   17 o   96.818   8.1311   55.047   8.9261   5.5718   85.528   55.592   8.9751   79.642   37.320   97.298   8.1347 -17.65633 38.19611 
1 1 1   -6   -5   18 o   37.956   13.410   7.9922   7.2663   24.718   11.319  -3.7326   9.4768   61.734   15.918   29.406   13.270 32.32806 20.72420 
1 1 1   -6   -5   19 o   88.109   6.8622   45.633   6.8650   91.427   9.8264   1.9713   9.5950  124.871   6.9028   33.786   14.320 91.08525 15.89647 
1 1 1   -6   -5   20 o  119.439   5.3834   82.982   7.3588  119.915   10.839   51.405   10.022  142.983   6.6239   91.935   9.6706 51.04733 11.72164 
1 1 1   -6   -4    1 o  543.063   8.5332  1690.76   53.035  1648.00   74.690  1734.23   75.318  535.633   12.184  549.503   11.977 -13.87000 17.08488 
1 1 1   -6   -4    2 f  354.596   4.9694  719.953   20.167  712.431   28.454  727.545   28.587  352.628   7.0506  356.352   7.0095 -3.723480 9.942056 
1 1 1   -6   -4    3 o  267.859   3.1908  410.665   9.7814  428.105   14.104  394.503   13.577  273.453   4.5067  262.502   4.5194 10.95135 6.382402 
1 1 1   -6   -4    4 o  301.722   3.9831  521.135   13.754  550.886   19.717  492.936   19.196  310.158   5.5546  293.384   5.7170 16.77335 7.971084 
1 1 1   -6   -4    5 o  503.870   7.3209  1454.78   42.216  1428.53   59.439  1481.49   59.970  498.957   10.409  508.135   10.312 -9.178314 14.65243 
1 1 1   -6   -4    6 o  469.487   6.9822  1262.98   37.516  1322.80   53.548  1205.31   52.575  480.175   9.7443  458.319   10.023 21.85535 13.97921 
1 1 1   -6   -4    7 o  550.323   8.4486  1736.88   53.211  1802.52   75.701  1672.77   74.811  560.032   11.811  539.438   12.118 20.59369 16.92169 
1 1 1   -6   -4    8 o  673.631   10.630  2607.33   81.950  2798.26  115.450  2413.42  116.346  696.640   14.481  646.525   15.724 50.11420 21.37609 
1 1 1   -6   -4    9 o  500.195   7.4681  1435.05   42.751  1441.86   60.445  1428.23   60.474  500.797   10.546  498.412   10.602 2.384857 14.95402 
1 1 1   -6   -4   10 o  261.708   3.6958  392.184   11.069  420.282   16.628  369.820   14.834  270.822   5.3648  254.061   5.1019 16.76125 7.403416 
1 1 1   -6   -4   11 o   40.657   12.132   9.6458   6.0735   38.685   9.1628 -13.1121   8.1114   81.385   10.051   21.943   10.609 59.44140 14.61431 
1 1 1   -6   -4   12 o  221.240   3.1927  280.279   8.0839  258.989   11.994  298.003   10.943  212.570   4.9301  228.071   4.1925 -15.50111 6.471722 
1 1 1   -6   -4   13 o  207.685   3.1005  247.018   7.3694  211.696   11.608  270.870   9.5384  192.117   5.2793  217.435   3.8331 -25.31770 6.524094 
1 1 1   -6   -4   14 o  130.427   4.2834   97.545   6.3938   98.570   10.750   96.985   7.9535  130.666   7.2167  129.977   5.3468 0.6891479 8.981586 
1 1 1   -6   -4   15 o   89.965   6.7616   46.919   6.9109   33.350   10.914   56.000   8.9288   74.228   13.338   98.092   8.0238 -23.86359 15.56562 
1 1 1   -6   -4   16 o  157.567   3.7384  142.539   6.7413  215.814   10.665   93.783   8.6997  193.673   4.8117  127.485   5.9627 66.18845 7.662044 
1 1 1   -6   -4   17 o   45.965   13.051   13.111   7.1861   68.205   10.847 -29.9851   9.5934  107.478   8.8985   18.848   9.5052 88.63002 13.02043 
1 1 1   -6   -4   18 o   43.518   13.030   11.810   6.9970   37.508   10.280 -10.3749   9.5512   77.999   11.892   25.507   12.109 52.49217 16.97161 
1 1 1   -6   -4   19 o  120.391   5.1516   84.050   7.0980   77.692   10.416   89.561   9.6982  114.432   8.0041  123.455   6.8916 -9.023376 10.56217 
1 1 1   -6   -4   20 o   73.113   9.4183   32.735   7.6975   24.891   11.300   39.526   10.515   60.079   16.105   78.932   12.019 -18.85310 20.09590 
1 1 1   -6   -3    1 o  467.776   6.5525  1253.58   35.078  1243.79   49.497  1263.45   49.720  465.671   9.2876  469.342   9.2565 -3.670929 13.11265 
1 1 1   -6   -3    2 o  339.339   4.4927  659.278   17.448  654.959   24.621  663.636   24.730  338.135   6.3622  340.368   6.3486 -2.233154 8.987896 
1 1 1   -6   -3    3 o  254.520   2.7502  370.762   8.0111  342.300   10.725  406.678   12.048  244.533   3.8325  266.535   3.9498 -22.00195 5.503540 
1 1 1   -6   -3    4 o  318.908   3.9420  582.202   14.387  578.191   20.248  586.292   20.448  317.744   5.5680  319.961   5.5841 -2.217377 7.885711 
1 1 1   -6   -3    5 o  320.216   3.8066  586.979   13.950  602.971   19.961  571.711   19.504  324.486   5.3752  315.962   5.3937 8.523773 7.614754 
1 1 1   -6   -3    6 o  397.932   5.4968  906.908   25.033  923.830   35.570  890.301   35.237  401.455   7.7420  394.096   7.8127 7.358582 10.99894 
1 1 1   -6   -3    7 o  355.392   5.1971  723.384   21.138  746.762   30.125  700.711   29.667  360.934   7.2930  349.618   7.4145 11.31610 10.40015 
1 1 1   -6   -3    8 o   88.499   4.7066   44.982   4.7499   44.567   4.7657  106.953   58.246   88.086   4.7449  131.339   37.110 -43.25285 37.41199 
1 1 1   -6   -3    9 o  277.705   3.7709  441.585   11.985  408.970   16.857  474.923   17.043  267.156   5.5133  287.917   5.1722 -20.76019 7.559645 
1 1 1   -6   -3   10 o  253.127   3.3256  366.854   9.6341  340.293   13.622  393.436   13.627  243.710   4.8839  262.072   4.5436 -18.36182 6.670581 
1 1 1   -6   -3   11 o  240.019   3.2075  329.859   8.8107  286.640   12.612  371.059   12.314  223.648   4.9274  254.508   4.2276 -30.86028 6.492460 
1 1 1   -6   -3   12 o  310.938   4.0924  553.915   14.563  578.183   21.325  532.708   19.935  317.473   5.8694  304.752   5.7157 12.72086 8.192617 
1 1 1   -6   -3   13 o  378.675   8.5290  825.954   36.963   0.0000   0.0000  825.954   36.963  ?   ?   378.675   8.5290 0.000000 8.529001 
1 1 1   -6   -3   14 o   31.034   12.619   2.3198   7.0264  -5.1837   11.180   7.2187   9.0335   32.115   14.461   39.751   14.817 -7.636314 20.70364 
1 1 1   -6   -3   15 o  135.677   4.0702  105.649   6.3201  158.478   9.5518   64.510   8.4290  166.044   5.0265  105.486   7.0222 60.55823 8.635798 
1 1 1   -6   -3   16 o   96.699   7.8925   54.711   8.6583   66.829   93.352   54.606   8.6958   96.795   42.795   96.594   7.9363 0.2010040 43.52510 
1 1 1   -6   -3   17 o   17.473   8.7897 -23.5860   7.9241   3.6615   13.084 -39.3681   9.9580   40.084   16.840  ?   ?  0.000000 16.84037 
1 1 1   -6   -3   18 o   81.344   8.3113   39.419   7.6286   0.9359   12.071   65.009   9.8435   36.290   15.730  104.664   8.2855 -68.37414 17.77870 
1 1 1   -6   -3   19 o  116.036   5.9482   78.777   7.8725  110.301   11.383   49.876   10.899  136.617   7.3070   89.931   10.806 46.68568 13.04481 
1 1 1   -6   -3   20 o   35.566   14.090   6.0381   8.5248   16.622   11.743  -5.7542   12.395   49.172   17.071   31.517   14.578 17.65489 22.44792 
1 1 1   -6   -2    1 o  507.264   10.752  1477.28   62.422  1450.23  259.175  1478.94   64.315  486.444   47.146  507.500   11.073 -21.05634 48.42937 
1 1 1   -6   -2    2 f  501.220   7.6844  1439.91   44.080  1419.66   62.181  1460.36   62.496  497.268   10.926  504.360   10.827 -7.092377 15.38210 
1 1 1   -6   -2    3 o   71.886   3.2169   29.579   2.6466   49.115   3.7753   10.701   3.7112   92.629   3.5612   42.527   7.9165 50.10218 8.680654 
1 1 1   -6   -2    4 o  462.470   6.7560  1225.40   35.758  1232.40   50.540  1218.38   50.599  463.504   9.5276  460.852   9.5935 2.652008 13.52077 
1 1 1   -6   -2    5 o  262.354   2.9571  393.959   8.8788  375.085   12.347  414.169   12.777  255.959   4.2151  268.966   4.1507 -13.00720 5.915664 
1 1 1   -6   -2    6 o   94.565   2.4087   51.180   2.6068   38.774   3.2485   73.617   4.3686   82.301   3.4489  113.404   3.3660 -31.10294 4.819209 
1 1 1   -6   -2    7 o  121.188   2.5179   84.059   3.4922   68.658   5.2549   96.240   4.6735  109.503   4.1931  129.664   3.1494 -20.16040 5.244118 
1 1 1   -6   -2    8 o  259.743   4.4578  386.379   13.251  387.266   13.356  330.588  105.935  260.039   4.4880  229.249   41.922 30.79092 42.16163 
1 1 1   -6   -2    9 o  333.936   6.2175  639.307   23.762  536.091  131.772  642.776   24.158  292.597   40.431  334.832   6.3042 -42.23468 40.91982 
1 1 1   -6   -2   10 o  177.904   2.8766  181.193   5.8569  260.483   10.441  144.787   7.0748  213.246   4.2782  158.999   3.8880 54.24678 5.780922 
1 1 1   -6   -2   11 o  274.353   5.2957  431.513   16.628   0.0000   0.0000  431.513   16.628  ?   ?   274.353   5.2957 0.000000 5.295743 
1 1 1   -6   -2   12 o  154.816   3.3761  137.275   5.9817  126.989   10.183  142.695   7.3913  148.758   5.9815  157.809   4.0926 -9.049988 7.247547 
1 1 1   -6   -2   13 o  284.663   5.8024  465.252   18.903   0.0000   0.0000  465.252   18.903  ?   ?   284.663   5.8024 0.000000 5.802360 
1 1 1   -6   -2   14 o  219.557   5.1979  276.857   13.061   0.0000   0.0000  276.857   13.061  ?   ?   219.557   5.1979 0.000000 5.197917 
1 1 1   -6   -2   15 o   39.749   15.426   6.4424   10.040   5.8347   10.096   60.036   94.812   39.182   15.394  101.001   43.932 -61.81919 46.55100 
1 1 1   -6   -2   16 o   50.494   16.341   15.570   10.775   22.358   87.579   15.465   10.857   83.681   38.720   50.394   16.410 33.28673 42.05416 
1 1 1   -6   -2   17 o  ?   ?  -42.1983   8.5300   21.673   12.949 -91.1657   11.338   57.458   17.830  ?   ?  0.000000 17.83001 
1 1 1   -6   -2   18 o  112.503   6.4094   74.178   8.2182   90.300   13.846   65.410   10.211  122.183   9.9895  104.631   8.6038 17.55164 13.18385 
1 1 1   -6   -2   19 o   30.870   13.237   1.3247   8.3694 -12.2922   11.738   15.407   11.937   27.663   13.214   48.338   17.176 -20.67534 21.67092 
1 1 1   -6   -2   20 o  ?   ?  -62.0780   8.2001 -50.0723   10.883 -77.8430   12.471  ?   ?   ?   ?  0.000000      ? 
1 1 1   -6   -1    1 o  467.402   9.8397  1253.67   52.634  1250.40  226.836  1253.85   54.111  452.796   44.343  467.399   10.116 -14.60309 45.48177 
1 1 1   -6   -1    2 o  348.230   4.9519  694.397   19.735  706.422   27.995  682.517   27.825  351.111   6.9668  345.114   7.0448 5.997345 9.907852 
1 1 1   -6   -1    3 o  322.040   4.0724  593.736   15.009  583.734   21.077  604.026   21.379  319.240   5.7689  324.743   5.7523 -5.502258 8.146739 
1 1 1   -6   -1    4 o  274.996   3.5750  432.894   11.251  420.268   15.765  446.002   16.063  270.905   5.0847  279.078   5.0292 -8.173065 7.151746 
1 1 1   -6   -1    5 f  262.008   2.9254  392.927   8.7719  369.018   11.939  420.974   12.931  253.880   4.1090  271.162   4.1669 -17.28223 5.852090 
1 1 1   -6   -1    6 o  609.562   9.1757  2132.14   64.011  2237.69   91.340  2030.27   89.733  623.647   12.797  593.937   13.201 29.70935 18.38605 
1 1 1   -6   -1    7 o  475.045   7.0627  1293.81   38.398  1192.55   53.486  1401.49   55.157  455.594   10.258  493.990   9.7563 -38.39621 14.15676 
1 1 1   -6   -1    8 o  393.424   8.1045  888.351   36.491  889.145   37.206  868.312  186.958  393.577   8.2602  370.926   44.960 22.65128 45.71218 
1 1 1   -6   -1    9 o  424.138   7.5429  1032.52   36.614  714.519  163.482  1049.31   37.568  334.780   43.712  427.550   7.6778 -92.76978 44.38148 
1 1 1   -6   -1   10 o   91.241   5.3304   47.884   5.5419   47.969   8.9721   47.831   7.0468   90.931   8.7288   91.042   6.8126 -0.1113586 11.07265 
1 1 1   -6   -1   11 o   83.377   6.3091   40.122   5.9756   52.972   9.2549   30.934   7.8254   95.583   8.5507   72.654   9.6501 22.92972 12.89333 
1 1 1   -6   -1   12 o  124.743   4.2192   89.183   6.0234  147.299   9.1003   43.872   8.0354  160.267   4.9615   86.926   8.1731 73.34016 9.561182 
1 1 1   -6   -1   13 o  213.408   5.1767  261.394   12.643   0.0000   0.0000  261.394   12.643  ?   ?   213.408   5.1767 0.000000 5.176660 
1 1 1   -6   -1   14 o  128.862   8.2908   96.418   12.162   96.418   12.162   0.0000   0.0000  128.862   8.2908  ?   ?  0.000000 8.290757 
1 1 1   -6   -1   15 o   59.233   11.810   21.388   7.7249   78.276   12.737 -11.7143   9.7158  115.332   9.7408   25.505   12.138 89.82700 15.56346 
1 1 1   -6   -1   16 o   89.970   7.9177   47.623   8.0696   51.049   14.362   46.042   9.7551   90.533   14.339   87.791   9.8809 2.742088 17.41389 
1 1 1   -6   -1   17 o  134.265   4.7470  104.213   7.2942  136.954   11.914   84.583   9.2252  153.104   6.7996  120.169   6.7351 32.93518 9.570560 
1 1 1   -6   -1   18 o   46.635   14.409   14.215   8.4666   0.4732   13.877   22.363   10.686   37.482   16.540   57.416   15.776 -19.93475 22.85692 
1 1 1   -6   -1   19 o   66.537   9.8150   27.558   7.2496   23.680   9.1544   34.080   11.873   59.403   13.739   70.552   15.156 -11.14973 20.45647 
1 1 1   -6   -1   20 o  ?   ?  -48.6609   11.927 -48.9066   12.016 -32.2597   98.165  ?   ?    53.708   27.415 0.000000 27.41493 
1 1 1   -6    0    1 o  316.112   6.7680  572.584   24.485  817.050  147.561  565.663   24.829  369.602   35.315  314.187   6.9051 55.41492 35.98354 
1 1 1   -6    0    2 o  439.815   6.7948  1108.42   34.201  1110.63   47.769  1106.09   48.991  439.968   9.4869  439.036   9.7503 0.9316101 13.60400 
1 1 1   -6    0    3 o  443.850   6.5879  1128.76   33.464  1146.39   47.460  1111.33   47.193  447.019   9.2770  440.119   9.3693 6.900177 13.18507 
1 1 1   -6    0    4 o  242.360   2.7516  336.195   7.6322  350.116   10.910  322.855   10.680  247.299   3.8549  237.474   3.9298 9.824951 5.504887 
1 1 1   -6    0    5 o   16.776   8.0691  -6.8739   4.5479  -5.3648   6.1049  -8.7557   6.8171   21.942   10.177   21.399   10.179 0.5429115 14.39434 
1 1 1   -6    0    6 o  467.387   10.418  1254.97   55.729  1254.97   55.729   0.0000   0.0000  467.387   10.418  ?   ?  0.000000 10.41848 
1 1 1   -6    0    7 o  151.504   2.0778  131.371   3.6026  124.241   4.6268  142.350   5.7415  147.326   2.7442  157.689   3.1815 -10.36311 4.201435 
1 1 1   -6    0    8 o  586.976   13.901  1990.79   93.379   0.0000   0.0000  1990.79   93.379  ?   ?   586.976   13.901 0.000000 13.90053 
1 1 1   -6    0    9 o  261.818   5.2020  392.883   15.587   0.0000   0.0000  392.883   15.587  ?   ?   261.818   5.2020 0.000000 5.202013 
1 1 1   -6    0   10 o  155.642   3.1934  138.716   5.6883  209.013   8.3378   77.508   7.7801  191.022   3.8139  116.097   5.8746 74.92532 7.004059 
1 1 1   -6    0   11 o  224.305   4.7970  288.447   12.314   0.0000   0.0000  288.447   12.314  ?   ?   224.305   4.7970 0.000000 4.797023 
1 1 1   -6    0   12 o   73.313   7.6876   31.271   6.3542   27.442   9.0781   34.949   8.8970   67.765   12.152   77.072   10.348 -9.306488 15.96099 
1 1 1   -6    0   13 f  142.708   4.3039  116.816   7.0292  149.640   12.679  102.251   8.4459  161.220   6.8719  133.411   5.5317 27.80833 8.821742 
1 1 1   -6    0   14 o  373.750   7.6583  807.851   32.757  813.567   33.286  632.208  184.518  375.019   7.7555  247.051   64.549 127.9682 65.01294 
1 1 1   -6    0   15 o  107.096   43.250  105.733   81.905  105.733   81.905   0.0000   0.0000  107.096   43.250  ?   ?  0.000000 43.24955 
1 1 1   -6    0   16 o   76.399   11.158   35.624   9.4684   63.154   15.542   19.374   11.940  100.654   13.859   54.768   17.142 45.88571 22.04389 
1 1 1   -6    0   17 o   38.899   13.880   8.7422   7.8032   11.720   10.584   5.1969   11.550   44.364   16.122   38.692   16.004 5.671326 22.71692 
1 1 1   -6    0   18 o   57.905   12.144   21.697   7.7910   14.033   10.480   31.164   11.648   46.201   16.122   67.569   15.405 -21.36816 22.29856 
1 1 1   -6    0   19 o   82.857   7.7675   41.587   7.2796   48.530   8.9600   28.104   12.486   88.787   8.9394   61.605   17.103 27.18203 19.29845 
1 1 1   -6    1    1 o  274.257   32.994  450.198  101.481  450.198  101.481   0.0000   0.0000  274.257   32.994  ?   ?  0.000000 32.99388 
1 1 1   -6    1    2 o  431.215   6.1755  1065.27   30.476  1088.12   43.242  1042.72   42.959  435.570   8.6746  426.372   8.8038 9.198547 12.35942 
1 1 1   -6    1    3 o  620.447   9.6061  2209.15   68.210  1998.14   94.802  2435.63   98.216  589.109   14.061  650.651   13.190 -61.54205 19.27916 
1 1 1   -6    1    4 o  381.520   5.3076  833.688   23.175  741.091   31.762  939.109   33.890  359.523   7.7193  404.755   7.3161 -45.23199 10.63546 
1 1 1   -6    1    5 o  208.770   2.3556  249.454   5.6282  240.696   7.6514  259.779   8.3081  205.054   3.2604  213.024   3.4078 -7.969711 4.716314 
1 1 1   -6    1    6 o  659.079   10.065  2495.94   75.917  2392.39  106.239  2603.99  108.522  643.870   14.417  671.859   14.114 -27.98877 20.17572 
1 1 1   -6    1    7 o  153.527   2.7322  134.925   4.8005  134.900   4.8124  139.862   68.302  153.512   2.7392  148.190   39.540 5.322311 39.63477 
1 1 1   -6    1    8 o  178.572   4.4164  182.673   9.0256  255.996   98.532  182.052   9.0637  197.389   44.661  178.267   4.4426 19.12233 44.88097 
1 1 1   -6    1    9 o  128.849   4.8719   95.152   7.1842   0.0000   0.0000   95.152   7.1842  ?   ?   128.849   4.8719 0.000000 4.871875 
1 1 1   -6    1   10 f   93.303   4.8813   50.044   5.1942   88.781   7.8665   20.099   6.9163  124.411   5.5249   58.093   10.800 66.31883 12.13150 
1 1 1   -6    1   11 o   44.068   15.663   9.9014   9.9271 -60.2838   60.476   11.845   10.064   64.346   30.524   46.581   15.815 17.76487 34.37798 
1 1 1   -6    1   12 o   73.945   9.3116   32.085   7.7054   52.917   13.348   21.674   9.4363   94.501   12.661   59.706   14.045 34.79537 18.90883 
1 1 1   -6    1   13 o  208.630   4.0684  249.697   9.7139  332.721   16.195  203.045   12.140  240.500   5.8840  187.915   5.6450 52.58482 8.154009 
1 1 1   -6    1   14 o  116.149   6.2811   78.085   8.3182   67.288   13.208   85.183   10.709  106.519   10.992  120.971   7.7764 -14.45187 13.46481 
1 1 1   -6    1   15 o  143.021   5.3031  118.109   8.6801  119.488   13.396  117.111   11.396  142.730   8.2361  141.939   7.0153 0.7918549 10.81891 
1 1 1   -6    1   16 f   98.267   13.428   60.628   14.706   60.628   14.706   0.0000   0.0000   98.267   13.428  ?   ?  0.000000 13.42816 
1 1 1   -6    1   17 o   40.520   13.317   10.338   7.1441 -16.3626   9.3518   47.757   11.071   22.168   10.866   87.399   11.335 -65.23107 15.70196 
1 1 1   -6    1   18 o  118.275   5.6696   82.063   7.6744   86.893   9.9670   75.030   12.028  120.576   7.2566  110.246   9.6293 10.32930 12.05745 
1 1 1   -6    1   19 o  ?   ?  -55.6619   14.731 -55.6619   14.731   0.0000   0.0000  ?   ?   ?   ?  0.000000      ? 
1 1 1   -6    2    1 o  271.357   3.4233  421.507   10.631  416.719   15.256  426.027   14.823  269.759   4.9417  272.763   4.7483 -3.004120 6.853241 
1 1 1   -6    2    2 o  182.589   2.5472  190.813   5.3227  190.940   5.3379  168.525   70.697  182.650   2.5536  164.773   38.229 17.87727 38.31468 
1 1 1   -6    2    3 f  184.480   1.9757  194.770   4.1712  186.218   5.4042  207.374   6.5605  180.376   2.6179  190.339   3.0117 -9.963486 3.990460 
1 1 1   -6    2    5 o  236.363   3.2864  319.827   8.8900  293.292   11.838  354.145   13.463  226.300   4.5709  248.663   4.7307 -22.36368 6.578185 
1 1 1   -6    2    6 o  189.027   2.3242  204.514   5.0279  231.257   6.9275  174.745   7.3089  200.988   3.0117  174.696   3.6557 26.29279 4.736507 
1 1 1   -6    2    7 o  502.601   10.092  1453.62   58.051  1465.88   59.695  1240.24  249.061  504.646   10.336  433.545   51.184 71.10104 52.21669 
1 1 1   -6    2    8 o  103.079   4.7842   60.891   5.6439   72.358   7.7663   48.058   8.2160  112.153   6.0733   91.113   7.9590 21.03935 10.01157 
1 1 1   -6    2    9 o  114.374   5.3436   75.016   6.9945  119.028   12.282   53.893   8.5091  143.727   7.4930   96.519   7.7689 47.20757 10.79356 
1 1 1   -6    2   10 o  166.201   3.8294  158.272   7.2839  187.641   11.354  137.730   9.4956  180.841   5.4858  154.944   5.3549 25.89699 7.666072 
1 1 1   -6    2   11 o   48.777   12.644   14.363   7.1167 -58.5937   11.529   59.282   9.0460  ?   ?   101.144   7.8769 0.000000 7.876927 
1 1 1   -6    2   12 o  182.251   4.4477  190.579   9.2770  155.034   14.945  212.863   11.833  163.893   7.9675  192.493   5.3713 -28.59991 9.608964 
1 1 1   -6    2   13 o  191.690   6.3243  211.816   13.874  212.100   13.954  187.222  129.653  191.812   6.3567  137.112   54.750 54.70049 55.11795 
1 1 1   -6    2   14 o   93.062   11.444   51.984   11.931  -4.3569   70.150   53.662   12.108   74.365   34.496   94.582   11.416 -20.21703 36.33578 
1 1 1   -6    2   15 o  166.055   4.7136  159.173   8.9579  207.303   13.172  117.764   12.218  188.956   6.0913  141.678   7.5626 47.27811 9.710690 
1 1 1   -6    2   16 o   82.916   9.3076   41.658   8.6798   28.129   11.927   56.893   12.656   64.436   16.192   95.530   11.829 -31.09383 20.05283 
1 1 1   -6    2   18 o   21.764   10.635 -13.6519   8.7550 -22.3624   11.869  -3.2574   12.966   23.638   11.709   32.750   15.062 -9.112316 19.07796 
1 1 1   -6    3    1 o  218.979   3.5291  274.503   8.8445   0.0000   0.0000  274.503   8.8445  ?   ?   218.979   3.5291 0.000000 3.529147 
1 1 1   -6    3    2 o  210.938   2.4988  254.664   6.0323  254.664   6.0323   0.0000   0.0000  210.938   2.4988  ?   ?  0.000000 2.498808 
1 1 1   -6    3    3 o   95.196   34.574   45.909   48.663   0.0000   0.0000   45.909   48.663  ?   ?    95.196   34.574 0.000000 34.57404 
1 1 1   -6    3    4 o  278.010   3.8777  442.539   12.338  467.748   17.367  416.855   17.530  285.743   5.3108  269.728   5.6788 16.01447 7.775191 
1 1 1   -6    3    5 o  183.071   1.8020  191.811   3.7754  221.393   4.8054  144.100   6.1027  196.676   2.1349  158.648   3.3612 38.02872 3.981871 
1 1 1   -6    3    6 o  170.471   4.0480  166.439   7.8974   0.0000   0.0000  166.439   7.8974  ?   ?   170.471   4.0480 0.000000 4.047955 
1 1 1   -6    3    7 o  270.213   5.7686  418.698   17.839  474.603  128.932  417.607   18.012  270.224   43.141  269.854   5.8324 0.3695679 43.53393 
1 1 1   -6    3    8 o  365.925   5.4396  767.906   22.780  809.351   32.626  728.480   31.821  375.279   7.5964  355.993   7.8105 19.28601 10.89537 
1 1 1   -6    3    9 f   60.012   11.026   21.465   7.2940   66.541   10.828 -15.9773   9.8689  107.103   8.9150   24.120   11.672 82.98251 14.68678 
1 1 1   -6    3   10 o  204.159   3.4142  238.799   7.9773  240.146   12.886  237.962   10.158  204.536   5.5050  203.723   4.3567 0.8123779 7.020367 
1 1 1   -6    3   11 o  210.943   4.0732  255.163   9.8334  333.927   15.897  206.346   12.515  241.059   5.7623  189.493   5.7708 51.56613 8.155125 
1 1 1   -6    3   12 o  178.539   4.3844  182.984   8.9586  231.191   12.500  132.075   12.846  200.510   5.4473  151.236   7.4217 49.27470 9.206203 
1 1 1   -6    3   13 o   44.148   17.494   7.5654   13.144 -13.6102   71.172   8.3131   13.374   74.533   34.633   45.048   17.711 29.48453 38.89857 
1 1 1   -6    3   14 o  138.241   5.4072  110.441   8.5548   95.322   12.546  123.581   11.695  127.180   8.6713  145.746   7.0117 -18.56596 11.15145 
1 1 1   -6    3   15 o  212.916   4.5942  262.103   11.195  440.904   19.746  177.407   13.590  274.929   6.2756  174.095   6.8207 100.8336 9.268496 
1 1 1   -6    3   16 o   53.400   13.411   18.931   8.1849  -8.1235   10.305   65.166   13.471   27.355   12.862  101.560   11.811 -74.20522 17.46187 
1 1 1   -6    3   17 o   62.777   13.713   26.934   9.5763   72.392   14.161 -11.3745   13.000  105.698   11.914   29.132   13.913 76.56617 18.31682 
1 1 1   -6    3   18 o   58.800   16.685   26.900   11.749   26.900   11.749   0.0000   0.0000   58.800   16.685  ?   ?  0.000000 16.68534 
1 1 1   -6    4    1 o  463.822   7.3672  1233.33   39.107  1350.26   56.839  1128.22   53.890  484.891   10.242  443.174   10.625 41.71704 14.75801 
1 1 1   -6    4    2 o  314.353   5.2283  566.034   18.810  566.034   18.810   0.0000   0.0000  314.353   5.2283  ?   ?  0.000000 5.228329 
1 1 1   -6    4    3 o  267.413   3.4309  409.397   10.500  400.450   14.411  419.521   15.330  264.416   4.7622  270.628   4.9496 -6.212646 6.868569 
1 1 1   -6    4    4 o  100.968   6.7598   58.722   7.7660   0.0000   0.0000   58.722   7.7660  ?   ?   100.968   6.7598 0.000000 6.759752 
1 1 1   -6    4    5 o   78.530   5.7875   35.545   5.1648   17.399   6.7724   60.768   7.9846   53.955   11.328  102.694   6.8328 -48.73879 13.22941 
1 1 1   -6    4    6 o  245.070   4.7667  344.173   13.369  345.241   13.477  278.434  105.748  245.447   4.7979  203.817   46.379 41.62984 46.62621 
1 1 1   -6    4    7 o  121.977   6.8886   85.708   9.5769   25.161   72.572   86.781   9.6614   95.218   39.810  122.739   6.9060 -27.52065 40.40466 
1 1 1   -6    4    8 o  182.845   3.8185  191.548   7.9905  233.620   11.761  155.475   10.890  201.830   5.0915  164.597   5.7810 37.23338 7.703510 
1 1 1   -6    4    9 o   18.211   9.1462 -24.9566   8.4068  -7.9584   12.487 -39.0499   11.370   32.695   14.942   19.976   10.107 12.71885 18.03887 
1 1 1   -6    4   10 o  129.221   5.0546   95.852   7.4750  118.497   11.331   78.404   9.9463  143.482   6.9005  116.412   7.5056 27.06963 10.19566 
1 1 1   -6    4   11 o   32.707   13.728   1.2422   8.6806  -9.5006   12.412   11.528   12.145   31.535   14.586   47.566   17.273 -16.03091 22.60784 
1 1 1   -6    4   12 o  151.850   7.2586  133.391   12.614  135.429   12.708  -3.1829  104.042  153.005   7.2573   88.960   41.515 64.04569 42.14436 
1 1 1   -6    4   13 o  111.841   6.6034   72.758   8.4147   81.450   13.925   67.759   10.561  116.950   10.517  107.282   8.6758 9.668266 13.63331 
1 1 1   -6    4   14 o   67.954   13.841   29.458   10.399   8.2629   16.171   44.401   13.579   45.994   18.973   83.278   14.789 -37.28452 24.05589 
1 1 1   -6    4   15 o   38.928   15.917   6.3153   11.257 -12.7691   17.973   18.633   14.439   35.405   16.750   52.341   18.860 -16.93643 25.22404 
1 1 1   -6    4   16 o   73.150   10.286   33.749   8.3729  -3.2933   10.560   96.458   13.740   30.072   13.742  124.795   9.6966 -94.72262 16.81868 
1 1 1   -6    4   17 f   58.538   17.454   27.035   12.575   26.313   12.630  108.695  134.366   57.617   17.563   57.234   29.407 0.3830910 34.25238 
1 1 1   -6    5    1 o   57.764   4.0566   19.200   2.6648   10.229   3.2449   37.781   4.6700   41.667   7.0566   81.057   5.0595 -39.39040 8.682957 
1 1 1   -6    5    2 f  141.105   1.4688  113.945   2.3719  125.662   2.7919   83.550   4.4965  148.181   1.6463  120.806   3.2523 27.37484 3.645214 
1 1 1   -6    5    3 o  276.118   5.0922  436.829   16.091  436.829   16.091   0.0000   0.0000  276.118   5.0922  ?   ?  0.000000 5.092150 
1 1 1   -6    5    4 o  354.522   5.1646  720.293   20.955  746.663   29.764  694.377   29.507  360.696   7.2102  347.809   7.4128 12.88730 10.34102 
1 1 1   -6    5    5 o  376.261   7.9981  813.481   34.441  765.052  183.665  815.246   35.063  338.527   48.817  376.642   8.1343 -38.11502 49.49028 
1 1 1   -6    5    6 o  111.527   8.2515   71.924   10.457   62.640   76.044   72.103   10.558  109.985   42.517  111.657   8.3217 -1.672066 43.32404 
1 1 1   -6    5    7 o  147.644   3.9651  124.908   6.6999  138.554   9.5611  111.741   9.3914  155.411   5.3756  139.532   5.8811 15.87958 7.967728 
1 1 1   -6    5    8 o  109.634   5.7023   69.192   7.1300   71.027   9.6665   67.002   10.559  110.819   7.6689  107.459   8.6596 3.360840 11.56725 
1 1 1   -6    5    9 o  319.674   6.7112  587.977   24.553   0.0000   0.0000  587.977   24.553  ?   ?   319.674   6.7112 0.000000 6.711235 
1 1 1   -6    5   10 o  233.049   3.7351  311.437   9.9619  384.902   15.621  261.077   12.933  258.813   5.2738  213.150   5.3018 45.66287 7.478097 
1 1 1   -6    5   11 o   81.625   10.201   39.464   9.3215   22.974   14.567   50.899   12.130   61.007   18.908   92.397   11.736 -31.38959 22.25431 
1 1 1   -6    5   12 o   28.671   13.745 -16.7601   12.957   18.532   80.989 -17.6871   13.126   82.389   37.800   28.566   13.732 53.82343 40.21697 
1 1 1   -6    5   13 o   75.386   12.559   35.294   10.455   18.022   17.391   45.069   13.082   54.912   20.540   84.653   13.992 -29.74152 24.85323 
1 1 1   -6    5   14 o   76.754   12.822   37.559   10.866   88.816   21.723   20.456   12.549  114.819   17.049   54.636   17.630 60.18209 24.52551 
1 1 1   -6    5   15 o   78.210   9.5433   37.897   8.3648   61.610   11.321   9.3896   12.413   99.525   10.079   41.715   16.840 57.81012 19.62576 
1 1 1   -6    5   16 o   20.925   10.417 -21.0265   9.8630 -42.2766   13.845   0.8682   14.054   21.600   10.953   35.738   16.141 -14.13757 19.50660 
1 1 1   -6    6    1 o  309.470   5.9108  548.926   20.935  548.926   20.935   0.0000   0.0000  309.470   5.9108  ?   ?  0.000000 5.910828 
1 1 1   -6    6    2 o  411.269   8.8257  971.819   41.540  971.819   41.540   0.0000   0.0000  411.269   8.8257  ?   ?  0.000000 8.825651 
1 1 1   -6    6    3 o   97.470   4.6954   54.435   5.2378   58.026   7.4752   50.972   7.3412  100.360   6.5441   94.000   6.8717 6.360329 9.489183 
1 1 1   -6    6    4 o  334.657   4.7625  641.843   18.240  639.291   25.447  644.541   26.159  333.747   6.6623  335.091   6.8211 -1.343414 9.534885 
1 1 1   -6    6    5 o  452.030   8.9790  1176.49   46.451  1185.98   47.570  981.727  215.404  453.794   9.1596  376.409   51.342 77.38556 52.15302 
1 1 1   -6    6    6 f  313.964   4.3798  565.018   15.737  560.165   21.773  570.327   22.773  312.366   6.0905  315.148   6.3141 -2.782166 8.772808 
1 1 1   -6    6    7 o  102.534   6.5427   60.667   7.6375   48.420   10.202   76.281   11.520   90.997   9.9589  114.663   8.8468 -23.66627 13.32082 
1 1 1   -6    6    8 o   77.786   10.030   35.607   8.7211   42.127   13.929   31.403   11.184   83.444   15.144   72.044   14.070 11.40024 20.67103 
1 1 1   -6    6    9 o  294.842   4.6856  499.078   15.811  514.016   24.231  488.003   20.864  298.592   7.0909  291.178   6.2610 7.414276 9.459397 
1 1 1   -6    6   10 o   51.584   16.286   15.937   10.753 -13.3350   16.608   37.064   14.110   35.792   16.664   77.185   16.475 -41.39273 23.43303 
1 1 1   -6    6   11 o  122.140   7.1160   86.772   9.9040   93.672   16.449   82.847   12.405  125.289   11.603  118.690   9.2041 6.598991 14.81038 
1 1 1   -6    6   12 f   44.087   15.523   11.226   9.7283 -14.5445   15.503   27.965   12.494   32.916   15.567   65.411   16.648 -32.49538 22.79276 
1 1 1   -6    6   13 o   38.140   15.409   5.9601   10.401   45.748   18.029 -13.8890   12.734   80.105   19.784   28.746   13.740 51.35924 24.08674 
1 1 1   -6    6   14 o   66.539   13.653   29.515   10.048 -64.5796   17.785   73.634   12.178   23.109   11.784  109.261   9.8450 -86.15169 15.35572 
1 1 1   -6    6   15 o   46.249   14.735   15.246   8.7868   6.1284   11.447   28.322   13.709   37.225   15.701   59.658   18.319 -22.43232 24.12695 
1 1 1   -6    6   16 o   29.928   14.218  -7.4161   13.217  -7.8640   13.325   19.945  104.148   29.851   14.209   50.073   25.737 -20.22237 29.39892 
1 1 1   -6    7    1 o  570.551   12.535  1879.22   81.847  1879.22   81.847   0.0000   0.0000  570.551   12.535  ?   ?  0.000000 12.53462 
1 1 1   -6    7    2 o  147.235   2.6175  124.102   4.4105  106.922   5.4073  158.252   7.6238  136.643   3.4577  166.216   4.0077 -29.57272 5.293192 
1 1 1   -6    7    3 o  221.343   2.9420  280.520   7.4527  318.107   10.652  244.476   10.431  235.648   3.9497  206.555   4.4126 29.09253 5.922050 
1 1 1   -6    7    4 o   51.147   13.901   15.698   8.3499   15.254   8.3944   57.273   81.213   50.487   14.026  109.143   43.410 -58.65652 45.62011 
1 1 1   -6    7    5 f  213.904   5.1623  262.460   12.637  202.335  107.122  263.309   12.726  165.813   51.255  214.247   5.1903 -48.43413 51.51757 
1 1 1   -6    7    6 o  133.947   5.1996  102.962   7.9707  151.417   15.779   86.361   9.2357  161.820   8.5503  122.389   6.6183 39.43153 10.81253 
1 1 1   -6    7    7 o   86.769   9.5079   44.073   9.2870   42.462   17.327   44.722   11.001   82.813   18.722   87.015   11.314 -4.202705 21.87508 
1 1 1   -6    7    8 o  223.751   4.2785  287.279   10.956  286.878   17.973  287.516   13.821  223.068   7.0402  223.660   5.3994 -0.5919189 8.872285 
1 1 1   -6    7    9 o   33.714   14.453   0.1005   9.9751  -7.3431   16.931   4.0580   12.345   39.064   17.673   40.429   16.616 -1.365280 24.25746 
1 1 1   -6    7   10 o  143.593   9.3247  121.086   15.241  123.037   15.352 -12.1619  126.862  144.753   9.3165   88.628   42.626 56.12514 43.63181 
1 1 1   -6    7   11 o  156.216   6.4539  141.742   11.538  139.313   92.197  141.781   11.630  105.859   44.601  156.219   6.5049 -50.35907 45.07241 
1 1 1   -6    7   12 o   63.900   12.922   26.074   9.1253   63.270   17.411   11.987   10.715   98.087   16.066   44.827   16.232 53.25961 22.83879 
1 1 1   -6    7   13 o   33.362   14.503   1.3721   10.322 -46.7179   18.349   23.636   12.485   26.536   13.352   57.279   17.462 -30.74292 21.98198 
1 1 1   -6    7   14 o   18.046   9.0543 -21.2689   8.1371 -29.4770   11.375 -12.6653   11.645   21.033   10.574   26.602   12.825 -5.569088 16.62163 
1 1 1   -6    7   15 o   84.898   14.166   51.663   13.279   52.153   13.387   21.504  104.974   85.237   14.224   50.570   25.983 34.66698 29.62186 
1 1 1   -6    8    1 o  315.663   4.2761  570.885   15.448  595.706   22.181  547.504   21.528  322.258   6.0141  308.936   6.0888 13.32227 8.558210 
1 1 1   -6    8    2 o  331.389   4.7990  629.494   18.201  650.023   26.051  609.918   25.439  336.463   6.7653  325.909   6.8204 10.55389 9.606672 
1 1 1   -6    8    3 o  124.609   4.7923   89.024   6.8342   76.179   11.779   95.543   8.3909  114.636   9.0521  129.040   5.6818 -14.40452 10.68752 
1 1 1   -6    8    4 o  170.280   3.7656  166.145   7.3382  215.195   13.586  145.940   8.7196  193.575   6.1325  159.525   4.7761 34.05008 7.772963 
1 1 1   -6    8    5 o  254.841   4.3093  372.393   12.568  419.872   20.998  345.889   15.689  270.186   6.7908  245.433   5.5854 24.75380 8.792741 
1 1 1   -6    8    6 o   36.600   15.256   2.0412   10.613   32.541   20.151  -9.6656   12.484   72.645   22.193   31.653   14.637 40.99223 26.58522 
1 1 1   -6    8    7 o  ?   ?  -44.7718   9.8095 -121.4446   17.905 -11.8863   11.726  ?   ?    29.164   13.715 0.000000 13.71480 
1 1 1   -6    8    8 o  109.270   7.7716   69.477   9.6553   72.187   16.172   67.977   12.036  109.754   13.136  107.526   9.8914 2.228180 16.44396 
1 1 1   -6    8    9 o   18.824   9.5218 -33.7393   10.059 -46.1133   16.637 -26.6097   12.628   25.764   12.929   24.786   12.241 0.9779224 17.80472 
1 1 1   -6    8   10 o   30.791   13.877  -3.8167   10.324   25.619   79.894  -4.3166   10.411   78.385   36.513   30.603   13.851 47.78216 39.05151 
1 1 1   -6    8   11 o   95.168   8.2340   53.963   8.8797   39.975   15.104   61.351   10.977   76.588   17.601  100.805   9.6321 -24.21677 20.06450 
1 1 1   -6    8   12 o   21.312   10.586 -21.5774   9.9594 -33.3280   19.571 -17.4708   11.569   30.623   15.145   25.217   12.301 5.406141 19.51118 
1 1 1   -6    8   13 o   62.695   11.721   25.904   8.1010   29.554   11.658   22.495   11.266   63.547   16.031   54.857   16.558 8.690792 23.04628 
1 1 1   -6    8   14 o   74.010   10.030   35.506   8.2767   71.094   13.259   12.786   10.594  103.369   11.397   41.917   15.953 61.45287 19.60613 
1 1 1   -6    9    1 o  114.919   4.8882   75.717   6.4290   67.671   11.480   79.393   7.7599  107.965   9.3847  117.632   5.7641 -9.667145 11.01353 
1 1 1   -6    9    2 o  163.923   3.9701  153.980   7.4480  218.301   14.029  128.738   8.7888  194.970   6.2875  149.815   5.1260 45.15549 8.112189 
1 1 1   -6    9    3 o  277.510   6.9623  442.879   22.112  444.513   22.291  342.440  174.755  278.013   7.0061  196.126   65.909 81.88686 66.27984 
1 1 1   -6    9    4 o  327.660   5.1801  616.305   19.425  636.107   30.931  603.409   24.961  332.110   8.1380  323.859   6.7346 8.250275 10.56327 
1 1 1   -6    9    5 o  210.320   3.9680  253.676   9.5511  308.261   20.219  237.997   10.836  231.162   7.6427  203.633   4.6498 27.52834 8.946074 
1 1 1   -6    9    6 o   45.023   15.215   11.379   9.3138   4.7301   15.154   15.414   11.807   44.507   18.364   51.597   17.128 -7.089214 25.11201 
1 1 1   -6    9    7 o   66.911   12.221   27.177   9.0136 -41.9920   14.628   69.514   11.444   24.023   12.065  108.859   9.2745 -84.83602 15.21788 
1 1 1   -6    9    8 o  126.808   5.8868   92.902   8.5433  122.787   16.480   81.920   9.9906  144.152   10.052  118.529   7.4020 25.62252 12.48357 
1 1 1   -6    9    9 o   37.618   14.965   5.6049   9.6528 -10.0799   16.646   13.552   11.848   36.279   16.820   48.023   17.107 -11.74443 23.99109 
1 1 1   -6    9   10 f   65.169   12.107   26.809   8.6976 -39.5096   15.551   56.998   10.492   25.129   12.595   97.116   9.5641 -71.98767 15.81503 
1 1 1   -6    9   11 o   47.385   16.107   15.187   10.438  -7.1723   19.405   24.290   12.382   38.459   17.941   58.126   17.317 -19.66716 24.93518 
1 1 1   -6    9   12 o   27.367   12.490  -2.7955   8.6898   3.7737   13.727  -7.1885   11.226   37.566   16.518   28.501   13.408 9.064663 21.27513 
1 1 1   -6    9   13 o   56.709   17.649   26.680   12.677   18.865   87.525   26.847   12.812   50.364   25.722   56.765   17.756 -6.401287 31.25555 
1 1 1   -6    9   14 o   44.572   23.148 -50.4670  144.138   0.0000   0.0000 -50.4670  144.138  ?   ?    44.572   23.148 0.000000 23.14803 
1 1 1   -6   10    1 o  203.400   3.5533  237.038   8.2716  273.860   18.151  227.386   9.2926  218.194   7.2686  199.177   4.0766 19.01689 8.333715 
1 1 1   -6   10    2 o  343.790   7.6067  680.737   29.929  686.854   30.201  345.499  223.577  345.321   7.6418  182.140   72.158 163.1807 72.56187 
1 1 1   -6   10    3 o  204.063   4.4958  238.911   10.500  293.665  107.279  238.381   10.550  195.888   48.185  203.834   4.5226 -7.945908 48.39696 
1 1 1   -6   10    4 o  190.846   3.6705  208.847   8.0170  223.889   14.322  201.983   9.6748  197.195   6.3459  187.585   4.5066 9.610321 7.783334 
1 1 1   -6   10    5 o  152.242   4.2399  133.072   7.3873   42.603   13.282  173.591   8.8889   83.633   14.396  173.849   4.4676 -90.21603 15.07362 
1 1 1   -6   10    6 o   67.271   10.014   27.035   7.4743   41.880   13.829   20.909   8.8835   82.215   15.259   58.108   13.599 24.10757 20.43983 
1 1 1   -6   10    7 o   39.460   14.805   7.6228   9.0487   61.683   15.799 -18.7690   11.039   99.959   14.210   24.694   12.039 75.26430 18.62456 
1 1 1   -6   10    8 o  151.464   9.4371  136.540   16.277  138.988   16.456   25.730  110.701  152.808   9.4564   79.456   38.598 73.35213 39.73989 
1 1 1   -6   10    9 o   22.425   11.327 -42.2342   13.936   45.336  104.930 -43.8066   14.061   73.075   35.934   22.293   11.274 50.78204 37.66081 
1 1 1   -6   10   10 o   25.057   12.410 -25.6443   13.311 -63.6677   80.565 -24.5772   13.496   53.802   27.183   25.608   12.648 28.19394 29.98164 
1 1 1   -6   10   11 o   49.808   17.800   18.917   12.837 -11.2888   94.905   19.480   12.956   53.918   27.472   50.379   17.896 3.539673 32.78622 
1 1 1   -6   10   12 o   53.314   18.052   24.195   13.111   21.479   86.055   24.260   13.265   50.130   25.595   53.266   18.158 -3.135944 31.38141 
1 1 1   -6   10   13 o   46.506   24.119   79.936  139.166   0.0000   0.0000   79.936  139.166  ?   ?    46.506   24.119 0.000000 24.11924 
1 1 1   -6   11    1 o   31.211   12.911   1.6956   7.5173   5.2007   15.735   0.6589   8.5570   45.845   18.790   32.027   13.546 13.81726 23.16372 
1 1 1   -6   11    2 o  106.465   6.1074   65.432   7.4104   58.290   14.905   67.777   8.5407   98.746   13.546  108.228   6.9318 -9.482033 15.21670 
1 1 1   -6   11    3 o  100.367   6.7132   58.355   7.6666   85.538   15.452   49.479   8.8302  120.405   11.347   92.030   8.4792 28.37534 14.16535 
1 1 1   -6   11    4 o   20.794   10.526 -42.2826   12.422 -82.2047   72.194 -41.0647   12.610   63.473   30.911   21.311   10.766 42.16210 32.73173 
1 1 1   -6   11    5 o   46.737   17.638   10.913   12.882   2.7822   91.292   11.078   13.013   81.967   38.457   47.006   17.730 34.96175 42.34708 
1 1 1   -6   11    6 o   48.845   17.370   13.943   12.210 -42.4517   89.765   15.006   12.325   70.411   34.328   50.068   17.482 20.34229 38.52325 
1 1 1   -6   11    7 o   70.204   34.749 -25.6917  103.828   0.0000   0.0000 -25.6917  103.828  ?   ?    70.204   34.749 0.000000 34.74943 
1 1 1   -6   11    8 o   24.632   12.328 -35.5653   14.638  -1.7546   76.638 -36.8455   14.913   62.996   30.923   24.704   12.375 38.29217 33.30753 
1 1 1   -6   11    9 o  109.851   9.5104   74.375   11.838   77.006   94.664   74.334   11.932   66.077   32.789  109.749   9.5963 -43.67288 34.16475 
1 1 1   -6   11   10 o   25.379   12.558 -23.3884   13.525 -26.2703   82.634 -23.3091   13.709   51.173   26.030   25.631   12.676 25.54255 28.95251 
1 1 1   -6   11   11 o   97.744   13.298   67.214   14.489   6.2384   81.859   69.187   14.722   48.511   24.784   99.163   13.308 -50.65198 28.13113 
1 1 1   -6   12    1 o  118.678   51.010  112.697  124.834   0.0000   0.0000  112.697  124.834  ?   ?   118.678   51.010 0.000000 51.01041 
1 1 1   -6   12    2 o   56.815   17.871   19.801   12.959 -83.9300   75.558   22.945   13.154   64.808   31.574   60.549   17.801 4.258987 36.24631 
1 1 1   -6   12    3 o   52.010   16.445   16.597   10.961   11.210   80.336   16.700   11.065   81.201   37.400   52.171   16.526 29.03083 40.88797 
1 1 1   -6   12    4 o   22.575   11.297 -32.3372   12.276 -17.5482   79.848 -32.6951   12.423   72.250   34.498   22.712   11.365 49.53840 36.32218 
1 1 1   -6   12    5 o  137.855   7.3030  111.442   11.481   59.080   93.895  112.237   11.568   82.875   38.920  138.334   7.3329 -55.45879 39.60502 
1 1 1   -6   12    6 o   58.147   17.657   23.187   12.783 -26.3673   80.029   24.484   12.949   63.082   31.089   59.647   17.695 3.435192 35.77235 
1 1 1   -6   12    7 o   84.865   13.703   47.123   12.856  -2.8303   74.934   48.637   13.049   60.479   29.859   86.261   13.674 -25.78227 32.84085 
1 1 1   -6   12    8 o   25.245   12.387 -19.3612   12.254   58.215   87.315 -20.9198   12.376   62.154   30.950   24.920   12.271 37.23443 33.29350 
1 1 1   -6   12    9 o   41.372   16.811   10.914   12.459   75.383   88.210   9.6016   12.586   57.257   28.869   40.329   16.696 16.92749 33.34895 
1 1 1   -6   12   10 o   28.343   13.625  -9.9067   12.922  -8.7128   84.005  -9.9357   13.077   46.964   24.076   28.504   13.703 18.45998 27.70279 
1 1 1   -6   12   11 o   44.464   23.146   52.674  206.448   0.0000   0.0000   52.674  206.448  ?   ?    44.464   23.146 0.000000 23.14600 
1 1 1   -6   13    1 o   69.416   13.138   29.734   10.055   88.329   79.913   28.791   10.136  100.197   41.823   68.167   13.470 32.02972 43.93892 
1 1 1   -6   13    2 o  123.891   7.1453   89.618   10.088   89.049   86.520   89.626   10.157   95.369   41.713  123.879   7.1955 -28.50986 42.32935 
1 1 1   -6   13    3 o   24.779   12.037 -16.8229   10.767   92.383   81.730 -18.7517   10.862   90.929   40.130   24.213   11.834 66.71573 41.83910 
1 1 1   -6   13    4 o   82.466   13.366   43.152   12.183   2.9714   76.098   44.209   12.342   67.401   32.565   83.487   13.368 -16.08591 35.20224 
1 1 1   -6   13    5 o   95.300   11.657   56.904   12.449 -10.1174   77.808   58.665   12.611   61.855   30.517   96.808   11.615 -34.95320 32.65275 
1 1 1   -6   13    6 o  117.191   7.9711   82.685   10.627   63.163   89.586   82.964   10.703   65.975   32.586  117.356   8.0168 -51.38085 33.55808 
1 1 1   -6   13    7 o   38.594   15.892   7.6301   11.321 -29.5902   77.799   8.4353   11.443   51.881   26.270   39.389   16.070 12.49116 30.79545 
1 1 1   -6   13    8 o   26.242   12.887 -18.6760   13.351 -44.3675   81.598 -17.9693   13.534   47.628   24.366   26.680   13.076 20.94876 27.65315 
1 1 1   -6   13    9 o   26.644   12.903 -11.4888   12.123   9.0530   82.484 -11.9424   12.257   46.784   23.976   26.630   12.915 20.15379 27.23316 
1 1 1   -6   13   10 o   24.357   12.045 -17.1738   12.365 -67.3469   87.853 -16.1597   12.490   40.232   20.791   24.798   12.233 15.43383 24.12268 
1 1 1   -6   14    1 o   48.512   16.736   14.500   11.278   93.103   74.912   12.677   11.408   90.634   39.236   46.497   16.763 44.13638 42.66654 
1 1 1   -6   14    2 o  152.121   6.6087  135.313   11.506 -13.6670   70.628  139.375   11.661   63.627   30.891  154.391   6.5997 -90.76451 31.58789 
1 1 1   -6   14    3 o   78.054   12.556   38.788   10.836   29.532   74.142   38.990   10.953   67.676   32.558   78.187   12.675 -10.51092 34.93831 
1 1 1   -6   14    4 o   31.877   14.050   0.0088   9.9843   42.187   81.133  -0.6398   10.061   65.348   32.025   31.507   13.984 33.84100 34.94476 
1 1 1   -6   14    5 o  110.707   7.6723   73.940   9.6607   15.621   91.750   74.594   9.7147   58.421   29.454  111.190   7.6813 -52.76986 30.43906 
1 1 1   -6   14    6 o   41.537   15.788   11.611   10.368   30.661   80.785   11.292   10.455   54.991   27.714   41.222   15.810 13.76943 31.90613 
1 1 1   -6   14    7 o   21.079   10.576 -26.2536   11.109   21.815   81.755 -27.1579   11.213   50.213   25.575   21.002   10.550 29.21040 27.66590 
1 1 1   -6   14    8 o   83.394   9.8769   45.821   9.2435   2.1891   81.243   46.393   9.3039   45.107   23.161   83.918   9.8765 -38.81027 25.17918 
1 1 1   -6   14    9 o   31.079   13.984   3.1196   10.433   12.666   89.137   2.9870   10.505   41.641   21.499   31.046   13.995 10.59535 25.65273 
1 1 1   -6   14   10 o   38.134   19.858   78.204  176.110   0.0000   0.0000   78.204  176.110  ?   ?    38.134   19.858 0.000000 19.85814 
1 1 1   -6   15    1 o   74.580   11.418   34.898   9.4355   45.318   81.445   34.757   9.4995   70.253   33.880   74.361   11.536 -4.108315 35.79026 
1 1 1   -6   15    2 o   92.727   9.0094   52.367   9.4402  -3.5914   79.219   53.173   9.5080   60.331   29.948   93.449   9.0017 -33.11761 31.27145 
1 1 1   -6   15    3 o   69.279   12.705   31.653   9.7018  -4.3318   72.403   32.311   9.7901   56.325   28.069   70.025   12.683 -13.70028 30.80153 
1 1 1   -6   15    4 o   55.357   28.362 -10.0520  114.590   0.0000   0.0000 -10.0520  114.590  ?   ?    55.357   28.362 0.000000 28.36202 
1 1 1   -6   15    5 o   32.170   14.217   1.6743   10.292 -64.3777   76.409   2.8950   10.387   46.337   23.696   33.177   14.484 13.16069 27.77148 
1 1 1   -6   15    6 o   42.656   14.626   13.725   8.6082   33.938   85.783   13.520   8.6518   49.109   25.112   42.371   14.656 6.738262 29.07614 
1 1 1   -6   15    7 o   35.096   14.586   7.9134   9.6602 -11.7433   88.792   8.1488   9.7179   43.206   22.271   35.339   14.654 7.867214 26.65931 
1 1 1   -6   15    8 f   84.191   8.0735   45.894   7.6836   63.087   92.307   45.774   7.7103   41.648   21.515   84.026   8.1191 -42.37842 22.99632 
1 1 1   -6   16    1 o   68.307   12.317   30.458   9.2747   12.299   73.174   30.755   9.3501   58.983   29.191   68.616   12.361 -9.633072 31.70058 
1 1 1   -6   16    2 o   18.329   9.2962 -32.8767   10.004 -36.5197   73.464 -32.8078   10.098   51.431   25.982   18.485   9.3715 32.94578 27.62034 
1 1 1   -6   16    4 o   68.666   10.521   31.026   8.0047   12.338   82.021   31.205   8.0431   49.513   25.254   68.849   10.543 -19.33641 27.36673 
1 1 1   -6   16    5 o   20.830   10.356 -18.3082   9.6231 -25.1557   92.203 -18.2328   9.6759   44.574   22.963   20.931   10.403 23.64331 25.20959 
1 1 1   -6   16    6 o   19.575   9.7630 -17.4951   8.8345   20.949   84.296 -17.9220   8.8834   42.513   21.904   19.519   9.7436 22.99451 23.97321 
1 1 1   -6   17    1 o  ?   ?  -35.8290   9.6301 -29.6680   73.657 -35.9361   9.7135   49.814   25.260   17.206   8.7686 32.60760 26.73874 
1 1 1   -6   17    3 o   45.164   14.864   15.854   8.8992  -8.4933   85.679   16.120   8.9475   46.101   23.677   45.495   14.901 0.6059418 27.97600 
1 1 1   -5  -23    1 o  154.734   2.4515  137.228   4.3412  147.437   7.5973  132.278   5.2898  160.145   4.1452  151.851   3.0439 8.294266 5.142747 
1 1 1   -5  -23    2 o   69.766   5.9145   28.299   4.6779   33.166   7.6408   25.381   5.9163   74.818   9.1117   65.587   8.0511 9.231087 12.15907 
1 1 1   -5  -22    1 o   31.912   10.775   5.6114   4.6710 -11.9815   7.3057   17.775   6.0747   20.561   9.9715   54.296   10.149 -33.73474 14.22805 
1 1 1   -5  -22    2 o  137.214   2.0727  107.835   3.2549  107.998   6.2439  107.774   3.8142  137.152   3.9779  137.152   2.4300 -0.9307861E-03 4.661392 
1 1 1   -5  -22    3 o   28.713   10.924   3.4681   4.9662   29.348   8.0064 -12.7160   6.3313   70.171   10.274   18.062   8.8705 52.10905 13.57356 
1 1 1   -5  -22    4 o   24.207   10.517  -0.7292   5.4206   25.322   48.865  -1.0538   5.4542   77.723   32.593   23.944   10.473 53.77923 34.23443 
1 1 1   -5  -22    5 o  115.811   2.1164   76.816   2.8051   75.345   57.154   76.819   2.8085  101.985   37.404  115.813   2.1189 -13.82845 37.46362 
1 1 1   -5  -22    6 o  192.467   2.3508  212.204   5.1780  183.242   69.242  212.367   5.1926  154.454   39.127  192.540   2.3565 -38.08638 39.19780 
1 1 1   -5  -21    1 f   95.402   5.0359   52.466   5.4789   15.327   47.780   52.961   5.5153   74.049   31.686   95.851   5.0455 -21.80194 32.08486 
1 1 1   -5  -21    2 o  125.180   2.0920   89.737   2.9971   72.518   5.8130   95.971   3.4978  112.372   4.5201  129.441   2.3612 -17.06878 5.099609 
1 1 1   -5  -21    3 o   44.770   11.693   12.167   6.0562   11.635   6.0733  106.217   80.764   43.829   11.832  117.530   44.205 -73.70178 45.76105 
1 1 1   -5  -21    4 o   48.705   13.132   14.441   7.4869   14.704   7.5153 -20.2319   86.223   49.127   13.119   82.782   38.345 -33.65533 40.52718 
1 1 1   -5  -21    5 o  101.460   6.9557   59.653   8.0280   60.238   8.0570 -21.0729   94.656  101.961   6.9461   85.958   39.941 16.00243 40.54052 
1 1 1   -5  -21    6 f  127.020   4.8801   92.691   7.0942   92.691   7.0942   0.0000   0.0000  127.020   4.8801  ?   ?  0.000000 4.880123 
1 1 1   -5  -21    7 o   31.206   10.024   5.5361   4.0600   29.188   7.9805  -2.7231   4.7159   70.104   10.250   20.450   9.2822 49.65350 13.82808 
1 1 1   -5  -21    8 o  167.103   1.8684  159.882   3.5732   94.475   6.8039  184.793   4.1989  128.254   4.6354  179.640   2.0424 -51.38536 5.065379 
1 1 1   -5  -21    9 o  119.101   5.5799   81.621   7.6057   81.621   7.6057   0.0000   0.0000  119.101   5.5799  ?   ?  0.000000 5.579872 
1 1 1   -5  -20    1 o  106.696   4.4962   65.327   5.4903   65.417   5.5031   45.952   80.526  106.770   4.5036   99.491   41.787 7.278870 42.02918 
1 1 1   -5  -20    2 o  125.718   1.4287   90.466   2.0556   81.647   5.2529   92.060   2.2338  119.329   3.8464  126.818   1.5391 -7.489563 4.142929 
1 1 1   -5  -20    3 o   62.656   6.5094   22.834   4.5995  -1.7319   43.513   23.112   4.6254   66.678   29.362   63.040   6.5046 3.638058 30.07392 
1 1 1   -5  -20    4 o  125.860   1.4110   90.670   2.0324   66.752   6.0368   93.728   2.1584  107.828   4.8919  127.963   1.4738 -20.13554 5.109119 
1 1 1   -5  -20    5 o   98.467   2.5768   55.534   2.9038   22.796   6.4595   63.825   3.2508   62.063   9.3876  105.558   2.6909 -43.49533 9.765632 
1 1 1   -5  -20    6 o   78.821   4.0263   35.726   3.6199   49.584   6.9644   30.596   4.2372   92.565   6.6178   72.808   5.1177 19.75615 8.365761 
1 1 1   -5  -20    8 o   79.237   4.1212   36.115   3.7243   16.147   7.1863   43.447   4.3547   51.534   12.347   86.900   4.3929 -35.36600 13.10494 
1 1 1   -5  -20    9 o  129.708   1.2371   96.294   1.8364   51.029   8.0049   98.809   1.8867   93.731   7.5258  131.390   1.2547 -37.65903 7.629728 
1 1 1   -5  -20   10 o  178.531   2.3613  182.552   4.8246  184.892   7.9698  181.198   6.0615  179.535   3.8788  177.820   2.9785 1.714005 4.890495 
1 1 1   -5  -20   11 o  150.241   2.5241  129.306   4.3400   58.036   63.134  129.644   4.3503   96.889   38.357  150.437   2.5268 -53.54830 38.44042 
1 1 1   -5  -19    1 o  320.004   4.4285  587.098   16.218  628.090   23.720  551.107   22.226  330.669   6.2678  309.742   6.2698 20.92691 8.865434 
1 1 1   -5  -19    2 o  279.968   3.8804  449.186   12.433  453.247   17.963  445.451   17.226  281.008   5.5856  278.609   5.4026 2.399628 7.770856 
1 1 1   -5  -19    3 o  146.135   1.5985  122.233   2.6735  124.977   5.1078  121.198   3.1376  147.717   3.0213  145.508   1.8841 2.209702 3.560677 
1 1 1   -5  -19    4 o  174.707   2.9490  174.817   5.8963  174.817   5.8963   0.0000   0.0000  174.707   2.9490  ?   ?  0.000000 2.948957 
1 1 1   -5  -19    5 o   47.680   6.7936   13.334   3.6023   27.571   6.6061   7.3089   4.2974   68.613   8.6018   35.155   10.129 33.45817 13.28830 
1 1 1   -5  -19    6 o   44.060   7.6144   11.497   3.7006   16.958   7.2908   9.6017   4.2950   52.948   12.271   39.964   9.5255 12.98452 15.53459 
1 1 1   -5  -19    7 o   92.949   2.1769   49.466   2.3157   40.387   7.0700   50.558   2.4509   83.397   7.4872   93.966   2.2791 -10.56948 7.826424 
1 1 1   -5  -19    9 o   59.884   5.7135   20.797   3.8682   50.479   8.1262   12.101   4.3985   93.240   7.6837   44.983   8.8591 48.25690 11.72701 
1 1 1   -5  -19   10 f  160.622   1.3631  147.671   2.5056  171.808   7.0935  144.230   2.6783  173.117   3.5803  158.736   1.4743 14.38139 3.871973 
1 1 1   -5  -19   11 o  164.832   1.9355  155.559   3.6511   91.485   8.4463  170.284   4.0490  126.117   5.8519  172.451   2.0516 -46.33427 6.201087 
1 1 1   -5  -19   12 o   60.454   6.6013   21.305   4.4930   20.335   8.5480   21.676   5.2814   57.700   13.227   60.770   7.7718 -3.070305 15.34144 
1 1 1   -5  -18    1 o  329.894   4.6362  623.640   17.504  640.199   25.218  608.244   24.315  334.003   6.5972  325.571   6.5259 8.432220 9.279583 
1 1 1   -5  -18    2 o  209.411   2.5173  251.044   6.0331  290.660   10.473  231.371   7.3805  225.252   4.0628  201.011   3.2083 24.24100 5.176790 
1 1 1   -5  -18    3 o  121.321   1.6731   84.242   2.3231  126.206   6.7916   78.681   2.4722  148.428   3.9981  117.247   1.8424 31.18150 4.402230 
1 1 1   -5  -18    4 o  281.937   3.4484  455.250   11.127  458.044   16.451  452.894   15.106  282.657   5.0856  281.102   4.6956 1.554596 6.921844 
1 1 1   -5  -18    5 o  239.617   2.7798  328.752   7.6232  353.066   12.094  312.723   9.8194  248.219   4.2574  233.650   3.6722 14.56874 5.622280 
1 1 1   -5  -18    6 o   45.333   7.7105   12.145   3.8571   10.706   7.4716   12.668   4.5036   43.143   13.570   46.135   8.8516 -2.992676 16.20138 
1 1 1   -5  -18    7 o  211.586   4.7229  256.720   11.437  256.720   11.437   0.0000   0.0000  211.586   4.7229  ?   ?  0.000000 4.722948 
1 1 1   -5  -18    8 o   92.812   2.5513   49.325   2.7100   33.509   8.4197   51.153   2.8623   75.493   9.9907   94.513   2.6462 -19.02020 10.33520 
1 1 1   -5  -18    9 o  225.519   3.2610  291.386   8.4164  252.816   80.384  291.814   8.4629  192.824   37.777  225.683   3.2766 -32.85938 37.91912 
1 1 1   -5  -18   10 o  270.018   4.5094  418.281   13.935  361.161   98.840  419.440   14.076  228.503   39.207  270.386   4.5487 -41.88281 39.47044 
1 1 1   -5  -18   11 o  103.935   2.2600   61.858   2.6883   46.321   7.4714   64.168   2.8812   89.344   7.3728  105.854   2.3783 -16.50998 7.746935 
1 1 1   -5  -18   12 o  140.595   1.2184  113.136   1.9604  107.305   7.6648  113.545   2.0279  136.700   4.8993  140.848   1.2580 -4.147461 5.058264 
1 1 1   -5  -18   13 o  139.196   1.4856  110.911   2.3666  116.174   6.1862  110.009   2.5615  142.323   3.7979  138.625   1.6145 3.698547 4.126868 
1 1 1   -5  -18   14 o   87.596   4.2972   44.049   4.3080  115.598   68.667   43.766   4.3165  122.511   41.314   87.313   4.3197 35.19800 41.53888 
1 1 1   -5  -17    1 o  172.718   0.9552  170.711   1.8882  163.230   5.4047  171.751   2.0152  168.863   2.7967  173.243   1.0164 -4.380249 2.975636 
1 1 1   -5  -17    2 o  292.045   5.5594  488.787   18.581  488.787   18.581   0.0000   0.0000  292.045   5.5594  ?   ?  0.000000 5.559361 
1 1 1   -5  -17    3 o  122.062   1.3751   85.265   1.9210   74.891   5.0578   87.013   2.0766  114.359   3.8645  123.306   1.4715 -8.947227 4.135201 
1 1 1   -5  -17    4 o  131.395   1.1258   98.799   1.6930  111.532   4.7402   96.937   1.8125  139.578   2.9675  130.150   1.2169 9.428131 3.207268 
1 1 1   -5  -17    5 o  101.950   1.3727   59.483   1.6017   75.868   5.7082   58.082   1.6687  115.086   4.3339  100.743   1.4473 14.34299 4.569170 
1 1 1   -5  -17    6 o  223.685   2.5879  286.431   6.6250  241.652   9.7659  324.606   9.0171  205.391   4.1546  238.094   3.3092 -32.70331 5.311460 
1 1 1   -5  -17    7 o  164.275   3.9212  154.588   7.3720  154.588   7.3720   0.0000   0.0000  164.275   3.9212  ?   ?  0.000000 3.921175 
1 1 1   -5  -17    8 o  184.240   1.4787  194.273   3.1178  191.022   8.2910  194.809   3.3648  182.593   3.9676  184.492   1.5936 -1.898361 4.275651 
1 1 1   -5  -17    9 o  162.901   0.9892  151.863   1.8443  174.511   7.2223  150.283   1.9075  174.528   3.6159  162.051   1.0285 12.47791 3.759307 
1 1 1   -5  -17   10 o  178.469   4.5775  182.665   9.3495  182.665   9.3495   0.0000   0.0000  178.469   4.5775  ?   ?  0.000000 4.577467 
1 1 1   -5  -17   11 o  193.210   2.2275  213.739   4.9253  183.960   9.0813  226.149   5.8625  179.089   4.4308  198.720   2.5778 -19.63077 5.126082 
1 1 1   -5  -17   12 o  149.160   1.6248  127.358   2.7737  114.354   5.6987  131.395   3.1752  141.248   3.5253  151.499   1.8313 -10.25017 3.972547 
1 1 1   -5  -17   13 o  191.390   2.1766  209.752   4.7675   63.950   74.883  210.345   4.7772  103.654   41.531  191.661   2.1779 -88.00673 41.58841 
1 1 1   -5  -17   14 o  271.533   5.4451  423.898   16.921  423.898   16.921   0.0000   0.0000  271.533   5.4451  ?   ?  0.000000 5.445106 
1 1 1   -5  -17   15 o  135.557   2.7426  105.291   4.2549  135.296   8.3311   94.703   4.9490  153.459   4.7436  128.517   3.3648 24.94167 5.815831 
1 1 1   -5  -16    1 o   86.960   2.5229   43.283   2.5109   49.445   5.2416   41.448   2.8604   92.778   4.9545   85.093   2.9372 7.685333 5.759687 
1 1 1   -5  -16    2 o  105.924   2.3931   64.217   2.9010   47.060   5.4738   70.918   3.4209   90.480   5.3094  111.310   2.6854 -20.82925 5.949868 
1 1 1   -5  -16    3 o  214.875   2.8426  264.289   6.9904  274.821   75.481  264.198   7.0205  212.781   31.986  214.837   2.8554 -2.056320 32.11270 
1 1 1   -5  -16    4 o  331.224   6.3872  628.832   24.212  633.081  130.225  628.680   24.642  322.578   35.883  331.174   6.5016 -8.596283 36.46703 
1 1 1   -5  -16    5 o  138.050   1.1559  109.060   1.8262   99.233   55.405  109.071   1.8272  126.471   36.348  138.057   1.1565 -11.58610 36.36631 
1 1 1   -5  -16    6 o  469.478   9.8254  1266.83   52.791  1226.79  229.701  1269.06   54.243  440.165   46.292  469.835   10.088 -29.66956 47.37843 
1 1 1   -5  -16    7 o   18.596   8.7857  -5.7068   4.9140   26.422   51.603  -6.0008   4.9364   86.438   34.532   18.445   8.7414 67.99290 35.62108 
1 1 1   -5  -16    8 o  332.578   6.7192  634.615   25.575  709.860  142.264  632.102   25.998  336.936   37.531  331.902   6.8444 5.034058 38.15017 
1 1 1   -5  -16    9 o  230.750   3.1245  304.892   8.2513  298.125   13.215  309.216   10.564  228.048   5.0633  232.331   3.9729 -4.283020 6.435889 
1 1 1   -5  -16   10 o  133.780   1.1273  102.423   1.7260   43.961   7.2257  105.960   1.7774   87.152   7.3120  136.070   1.1414 -48.91817 7.400512 
1 1 1   -5  -16   11 o  137.604   1.1377  108.364   1.7916  122.519   6.4088  107.163   1.8660  146.217   3.8298  136.839   1.1915 9.378891 4.010891 
1 1 1   -5  -16   12 o  120.251   2.8015   82.821   3.8554   70.474   66.340   82.863   3.8620  106.930   40.094  120.281   2.8055 -13.35057 40.19192 
1 1 1   -5  -16   13 o  153.079   1.7585  134.147   3.0807  147.046   7.5393  131.561   3.3754  160.122   4.1141  151.590   1.9456 8.532578 4.550993 
1 1 1   -5  -16   14 o  155.207   1.7431  137.908   3.0962  154.791   7.9642  134.902   3.3605  164.252   4.2367  153.499   1.9129 10.75276 4.648583 
1 1 1   -5  -16   15 o   32.227   11.387   5.3394   5.2396   8.1419   9.0327   3.9183   6.4323   40.678   14.877   31.886   12.355 8.791307 19.33815 
1 1 1   -5  -16   16 o   62.382   6.6963   22.707   4.7059   16.103   8.9631   25.220   5.5293   51.327   14.577   65.630   7.4960 -14.30338 16.39114 
1 1 1   -5  -15    1 o  382.579   8.0028  839.397   35.040  839.397   35.040   0.0000   0.0000  382.579   8.0028  ?   ?  0.000000 8.002769 
1 1 1   -5  -15    2 o  404.951   7.2331  940.047   33.522  952.916   34.319  672.608  156.450  407.701   7.3551  330.682   42.310 77.01855 42.94426 
1 1 1   -5  -15    3 o  367.341   7.8667  773.807   33.072  769.599   33.674  888.343  175.685  366.325   8.0322  381.381   40.889 -15.05676 41.67013 
1 1 1   -5  -15    4 o  420.046   8.8831  1012.43   42.703  1011.25   43.648  1038.65  206.363  419.776   9.0855  409.990   44.705 9.786560 45.61910 
1 1 1   -5  -15    5 o  345.784   4.3974  684.673   17.402  699.418   17.626  115.982  109.465  349.487   4.4068  143.541   51.897 205.9463 52.08392 
1 1 1   -5  -15    6 o   72.898   7.7454   30.820   6.3629   30.628   6.3775   72.528   93.989   72.663   7.7906  123.616   47.405 -50.95304 48.04049 
1 1 1   -5  -15    7 f  483.791   10.235  1345.05   56.668  1347.90   58.195  1292.84  249.000  484.249   10.501  451.870   48.931 32.37927 50.04475 
1 1 1   -5  -15    8 o  264.394   4.6979  400.414   14.215   0.0000   0.0000  400.414   14.215  ?   ?   264.394   4.6979 0.000000 4.697936 
1 1 1   -5  -15    9 o   54.622   7.3512   17.428   4.4787  -9.7348   56.443   17.600   4.4929   75.901   33.431   54.899   7.3344 21.00192 34.22633 
1 1 1   -5  -15   10 o  209.761   2.7103  251.898   6.5064  233.235   84.116  252.010   6.5260  189.484   40.042  209.808   2.7178 -20.32379 40.13461 
1 1 1   -5  -15   11 o  231.415   3.4751  306.738   9.2037  273.754   87.256  307.109   9.2553  204.479   38.704  231.553   3.4925 -27.07416 38.86100 
1 1 1   -5  -15   12 o  238.417   4.0240  325.788   10.980  362.517   94.480  325.285   11.055  235.220   36.262  238.230   4.0547 -3.010330 36.48835 
1 1 1   -5  -15   13 o  161.324   1.8694  148.985   3.4515  138.362   7.3111  152.031   3.9152  155.342   4.1124  162.956   2.0993 -7.613205 4.617278 
1 1 1   -5  -15   14 o   96.293   3.9542   53.174   4.3576   64.154   8.3026   48.999   5.1194  105.310   6.9275   92.257   4.8659 13.05305 8.465685 
1 1 1   -5  -15   15 o   20.213   9.4080  -4.7626   5.2871  -7.1994   9.2375  -3.5755   6.4476   27.244   12.595   23.982   10.873 3.262285 16.63917 
1 1 1   -5  -15   16 o   80.179   5.8741   37.207   5.3527   2.2526   7.9737   65.879   7.2217   32.454   13.348  106.802   5.9316 -74.34874 14.60623 
1 1 1   -5  -15   17 o   24.450   10.771  -1.4772   5.8609 -13.7914   9.7982   5.3836   7.3136   24.726   11.880   35.004   13.271 -10.27828 17.81165 
1 1 1   -5  -14    1 o  108.425   1.2403   67.274   1.5390   70.297   4.0839   66.774   1.6615  110.820   3.2200  108.021   1.3440 2.798622 3.489246 
1 1 1   -5  -14    2 o  483.649   7.4479  1340.79   41.225  1364.12   58.467  1317.72   58.136  487.435   10.481  479.056   10.604 8.379608 14.90940 
1 1 1   -5  -14    3 o  250.042   2.8432  357.852   8.1362  362.628   11.845  353.586   11.195  251.671   4.1125  248.519   3.9361 3.152237 5.692588 
1 1 1   -5  -14    4 o  231.985   2.4640  308.014   6.5419  259.295   9.1416  359.152   9.3658  212.822   3.7532  250.486   3.2671 -37.66327 4.976040 
1 1 1   -5  -14    5 o  336.278   7.0365  648.121   27.080  648.121   27.080   0.0000   0.0000  336.278   7.0365  ?   ?  0.000000 7.036500 
1 1 1   -5  -14    6 o  189.017   1.5784  204.460   3.4145  231.594   7.2038  196.598   3.8777  201.144   3.1294  185.345   1.8281 15.79932 3.624217 
1 1 1   -5  -14    7 o  162.137   0.9899  150.434   1.8367  144.357   6.0759  151.045   1.9269  158.799   3.3432  162.465   1.0363 -3.666260 3.500144 
1 1 1   -5  -14    8 o  443.748   10.558  1131.64   53.619  1131.64   53.619   0.0000   0.0000  443.748   10.558  ?   ?  0.000000 10.55803 
1 1 1   -5  -14    9 o  140.110   3.2794  112.386   5.2585  112.108   5.2663  206.092   96.693  139.937   3.2883  178.253   46.801 -38.31619 46.91645 
1 1 1   -5  -14   10 o  137.188   2.7123  107.735   4.2584  107.775   4.2647   94.139   78.824  137.213   2.7158  126.320   44.206 10.89272 44.28898 
1 1 1   -5  -14   11 o  204.139   2.8038  238.580   6.5503  195.170   73.752  238.925   6.5763  174.063   38.082  204.286   2.8129 -30.22322 38.18557 
1 1 1   -5  -14   12 o  140.451   1.2223  112.894   1.9647   0.0000   0.0000  112.894   1.9647  ?   ?   140.451   1.2223 0.000000 1.222267 
1 1 1   -5  -14   13 o  109.483   3.0951   68.657   3.8781   99.571   7.9399   58.971   4.4442  131.725   5.2668  101.441   3.8281 30.28461 6.511048 
1 1 1   -5  -14   14 o   69.584   6.6186   28.107   5.2073   17.036   8.4364   34.921   6.6186   52.962   13.785   77.482   7.5603 -24.52006 15.72207 
1 1 1   -5  -14   15 o  139.869   3.1316  112.110   5.0128   62.365   7.1587  159.970   7.0216  103.941   6.0440  167.031   3.6732 -63.09058 7.072670 
1 1 1   -5  -14   16 o  143.105   2.5713  117.319   4.2113   86.695   6.9844  134.812   5.2788  122.829   4.9686  153.372   3.0074 -30.54296 5.807849 
1 1 1   -5  -14   17 o  144.459   3.1702  119.650   5.2412   98.305   9.4385  129.167   6.3022  130.561   6.3167  150.044   3.6700 -19.48383 7.305510 
1 1 1   -5  -14   18 o  107.131   6.8107   66.630   8.3070   66.630   8.3070   0.0000   0.0000  107.131   6.8107  ?   ?  0.000000 6.810695 
1 1 1   -5  -13    1 o   11.970   6.0250 -11.7562   3.7534 -26.1545   6.0988  -2.9781   4.7620  ?   ?    20.467   9.3043 0.000000 9.304277 
1 1 1   -5  -13    2 o  365.797   5.4130  766.282   22.661  742.870   31.872  790.217   32.225  360.018   7.7355  371.326   7.5831 -11.30728 10.83242 
1 1 1   -5  -13    3 o  156.868   0.9266  140.814   1.6634  113.592   4.4896  145.145   1.7909  140.878   2.7846  159.262   0.9826 -18.38361 2.952895 
1 1 1   -5  -13    4 o  277.660   5.4023  441.523   17.167  441.523   17.167   0.0000   0.0000  277.660   5.4023  ?   ?  0.000000 5.402323 
1 1 1   -5  -13    5 o  324.370   4.3733  602.411   16.235  639.326   23.531  568.878   22.427  334.068   6.1547  315.122   6.2188 18.94644 8.749471 
1 1 1   -5  -13    6 o  330.822   4.5875  626.669   17.369  631.106   24.818  622.410   24.316  331.881   6.5340  329.593   6.4465 2.288605 9.178784 
1 1 1   -5  -13    7 o   86.321   4.0595   42.661   4.0104   42.661   4.0104   0.0000   0.0000   86.321   4.0595  ?   ?  0.000000 4.059506 
1 1 1   -5  -13    8 o  304.242   4.0144  529.969   13.978  516.221   19.878  543.416   19.659  300.179   5.7863  307.997   5.5771 -7.818298 8.036510 
1 1 1   -5  -13    9 o  276.374   3.4353  437.279   10.866  393.080   15.055  485.336   15.698  261.967   5.0214  291.107   4.7120 -29.13986 6.886042 
1 1 1   -5  -13   10 o  173.580   2.3063  172.452   4.5816   0.0000   0.0000  172.452   4.5816  ?   ?   173.580   2.3063 0.000000 2.306316 
1 1 1   -5  -13   11 o  202.809   3.2112  235.490   7.4535  236.178   7.4832  149.390   83.764  203.105   3.2193  151.868   44.994 51.23697 45.10902 
1 1 1   -5  -13   12 o  168.352   2.3599  162.242   4.5468   0.0000   0.0000  162.242   4.5468  ?   ?   168.352   2.3599 0.000000 2.359860 
1 1 1   -5  -13   13 o   93.312   4.5877   49.913   4.8992   90.751   85.556   49.779   4.9073  122.088   45.580   93.186   4.6015 28.90250 45.81164 
1 1 1   -5  -13   14 o  100.438   3.3794   57.799   3.8845   76.165   7.7196   51.571   4.4951  115.001   5.8851   94.844   4.1412 20.15709 7.196116 
1 1 1   -5  -13   15 o   28.235   11.260   2.4130   5.4771   6.4615   8.6962  -0.2488   7.0514   38.369   14.489   28.316   12.146 10.05366 18.90654 
1 1 1   -5  -13   16 o   61.068   13.635   22.814   9.2887   22.981   9.3460   9.3602   83.986   61.287   13.672   88.537   39.771 -27.24994 42.05569 
1 1 1   -5  -13   17 f  183.064   4.6955  192.577   9.8376   0.0000   0.0000  192.577   9.8376  ?   ?   183.064   4.6955 0.000000 4.695548 
1 1 1   -5  -13   18 o  203.611   4.9178  238.511   11.460   0.0000   0.0000  238.511   11.460  ?   ?   203.611   4.9178 0.000000 4.917753 
1 1 1   -5  -12    1 o  470.228   9.9345  1268.12   53.463   0.0000   0.0000  1268.12   53.463  ?   ?   470.228   9.9345 0.000000 9.934540 
1 1 1   -5  -12    2 o  109.764   1.0959   68.944   1.3767   69.278   2.6760   68.824   1.6054  110.025   2.1252  109.668   1.2791 0.3571320 2.480413 
1 1 1   -5  -12    3 o  368.830   7.4442  779.468   31.423  779.468   31.423   0.0000   0.0000  368.830   7.4442  ?   ?  0.000000 7.444226 
1 1 1   -5  -12    4 o  414.900   6.3282  986.035   30.049  980.643   42.981  991.189   42.025  413.543   9.0816  415.784   8.8317 -2.241180 12.66782 
1 1 1   -5  -12    5 o  235.536   2.4973  317.509   6.7317  325.007   9.9992  311.294   9.1038  238.278   3.6668  233.203   3.4111 5.075348 5.008050 
1 1 1   -5  -12    6 o  539.814   8.5834  1670.95   53.027  1768.26   74.784  1572.56   75.202  554.798   11.778  523.055   12.563 31.74329 17.22052 
1 1 1   -5  -12    7 o  168.560   2.4173  162.612   4.6631  162.612   4.6631   0.0000   0.0000  168.560   2.4173  ?   ?  0.000000 2.417272 
1 1 1   -5  -12    8 o  226.225   2.6275  292.918   6.8026  279.544   9.5605  306.632   9.6813  220.973   3.7804  231.436   3.6552 -10.46234 5.258505 
1 1 1   -5  -12    9 o  137.241   2.0797  107.797   3.2665   41.247   69.603  107.943   3.2701  102.741   40.401  137.335   2.0805 -34.59396 40.45456 
1 1 1   -5  -12   10 o  165.375   1.6250  156.515   3.0755  125.223   4.4538  185.036   4.2521  147.910   2.6311  179.807   2.0663 -31.89697 3.345506 
1 1 1   -5  -12   11 o  131.925   1.6654   99.604   2.5145  148.137   6.3635   90.623   2.7373  160.854   3.4567  125.835   1.9007 35.01900 3.944833 
1 1 1   -5  -12   12 o  125.704   4.4580   90.519   6.4135   90.421   6.4349  105.129   78.713  125.636   4.4754  130.683   44.232 -5.047508 44.45758 
1 1 1   -5  -12   13 o  197.110   2.4754  222.421   5.5842  135.344   94.121  222.728   5.5940  142.764   48.367  197.246   2.4781 -54.48225 48.43082 
1 1 1   -5  -12   14 o  108.875   6.8082   68.393   8.4405   68.251   8.4826   82.575   84.871  108.756   6.8502  117.579   45.057 -8.822998 45.57453 
1 1 1   -5  -12   15 o   82.104   6.4463   39.011   6.0085   82.167   9.2532   7.5474   7.9008  119.292   6.8059   38.834   13.955 80.45755 15.52653 
1 1 1   -5  -12   16 o  136.791   3.4770  107.279   5.4433  153.492   8.1160   69.496   7.3384  163.536   4.3364  109.751   5.8637 53.78429 7.292968 
1 1 1   -5  -12   17 o  201.798   2.8850  233.392   6.6628  201.900   9.4836  264.085   9.3627  187.491   4.4197  214.531   3.8134 -27.03957 5.837452 
1 1 1   -5  -12   18 o  128.543   4.1391   94.910   6.0891   94.884   8.6798   94.934   8.5444  128.275   5.9125  128.324   5.8180 -0.4956055E-01 8.295000 
1 1 1   -5  -12   19 o   61.766   9.9205   22.908   6.7752   72.382   11.401  -4.1050   8.4242  110.936   9.0588   27.505   12.453 83.43126 15.39925 
1 1 1   -5  -11    1 o  391.741   5.4715  878.711   24.531  920.316   35.188  839.374   34.216  400.784   7.6715  382.745   7.8112 18.03900 10.94839 
1 1 1   -5  -11    3 o  377.749   5.2543  817.021   22.715  819.629   32.332  814.478   31.920  378.236   7.4691  377.050   7.3973 1.186157 10.51224 
1 1 1   -5  -11    4 o  322.682   3.7866  596.016   13.984  610.348   20.072  582.502   19.492  326.486   5.3720  318.952   5.3399 7.533478 7.574479 
1 1 1   -5  -11    5 o  390.285   8.3862  873.099   37.458  1015.14  183.684  866.935   38.262  411.901   39.448  388.888   8.5969 23.01306 40.37383 
1 1 1   -5  -11    6 o  127.738   1.2805   93.374   1.8719   93.374   1.8719   0.0000   0.0000  127.738   1.2805  ?   ?  0.000000 1.280471 
1 1 1   -5  -11    7 o  545.758   8.8930  1708.21   55.545  1682.52   79.422  1732.81   77.711  540.986   12.828  549.101   12.366 -8.115112 17.81787 
1 1 1   -5  -11    8 o  259.481   3.8972  385.462   11.573  236.503   88.670  388.044   11.673  195.025   41.027  260.348   3.9177 -65.32271 41.21386 
1 1 1   -5  -11    9 f  297.780   4.1071  507.697   13.997  546.732   20.145  471.262   19.462  308.935   5.6976  286.808   5.9292 22.12689 8.223040 
1 1 1   -5  -11   11 o  318.066   5.3730  579.599   19.558  579.599   19.558   0.0000   0.0000  318.066   5.3730  ?   ?  0.000000 5.372971 
1 1 1   -5  -11   12 o  156.483   3.4391  140.202   6.1590  140.233   6.1767  134.849   81.374  156.500   3.4486  145.338   44.631 11.16194 44.76385 
1 1 1   -5  -11   13 o   94.957   4.2706   51.654   4.6410   74.391   7.0713   34.449   6.1513  113.916   5.4240   77.154   7.0441 36.76213 8.890378 
1 1 1   -5  -11   14 o  219.191   3.2252  275.163   8.0905   22.439  100.912  276.798   8.1166  105.427   45.589  219.842   3.2260 -114.4148 45.70319 
1 1 1   -5  -11   15 o  157.902   2.6634  142.787   4.8130  185.242   8.6663  123.852   5.7877  179.743   4.2129  147.020   3.4398 32.72269 5.438814 
1 1 1   -5  -11   16 o   55.801   9.3060   18.514   5.7337   11.944   9.1530   22.758   7.3558   45.757   15.075   61.669   10.817 -15.91222 18.55453 
1 1 1   -5  -11   17 o   96.910   5.0729   54.145   5.6067   70.810   8.7303   42.447   7.3144  110.532   6.9366   85.346   7.5670 25.18585 10.26532 
1 1 1   -5  -11   18 o  129.821   3.8123   96.751   5.6641  115.525   9.8115   87.367   6.9367  141.511   6.0583  123.233   4.9184 18.27792 7.803449 
1 1 1   -5  -11   19 o  112.152   5.2080   72.490   6.6846   76.563   9.8203   68.973   9.1250  114.582   7.5307  108.772   7.3738 5.809853 10.53968 
1 1 1   -5  -10    1 o  268.303   3.0929  412.015   9.4970  408.380   13.475  415.602   13.386  267.088   4.4085  269.441   4.3411 -2.353027 6.187116 
1 1 1   -5  -10    2 o  388.378   5.3597  863.670   23.823  890.615   34.093  837.961   33.301  394.269   7.5557  382.434   7.6087 11.83545 10.72292 
1 1 1   -5  -10    3 o  283.741   4.5652  460.899   14.824  422.554   96.889  461.818   15.001  266.962   32.375  284.023   4.6150 -17.06070 32.70183 
1 1 1   -5  -10    4 o  172.487   0.8867  170.249   1.7504  125.711   51.667  170.301   1.7514  143.902   32.179  172.512   0.8871 -28.61102 32.19146 
1 1 1   -5  -10    5 o  207.469   2.9633  246.352   7.0359  246.352   7.0359   0.0000   0.0000  207.469   2.9633  ?   ?  0.000000 2.963262 
1 1 1   -5  -10    6 o  337.393   5.0507  651.782   19.502  674.877   27.797  629.393   27.368  343.218   7.0767  331.443   7.2151 11.77536 10.10631 
1 1 1   -5  -10    7 o  137.324   0.8138  107.912   1.2790  105.589   1.8094  110.232   1.8081  135.837   1.1639  138.792   1.1383 -2.954483 1.628020 
1 1 1   -5  -10    8 o  304.828   3.7103  531.929   12.944  574.047   18.856  494.397   17.800  316.605   5.2040  293.816   5.2935 22.78888 7.423124 
1 1 1   -5  -10   10 o  382.515   7.4915  838.950   32.796  842.281   33.513  763.670  159.309  383.258   7.6406  353.426   40.096 29.83173 40.81733 
1 1 1   -5  -10   11 o  122.932   2.3009   86.495   3.2371   67.085   4.6912  104.138   4.4726  108.244   3.7869  134.880   2.8974 -26.63632 4.768175 
1 1 1   -5  -10   12 o  223.655   4.2479  286.477   10.873   0.0000   0.0000  286.477   10.873  ?   ?   223.655   4.2479 0.000000 4.247873 
1 1 1   -5  -10   13 o  113.209   5.2488   73.452   6.8005   73.324   6.8259   90.563   79.036  113.110   5.2730  124.189   44.190 -11.07878 44.50372 
1 1 1   -5  -10   14 o  251.608   4.7283  362.851   13.615  423.896  124.650  362.114   13.697  251.939   44.877  251.350   4.7617 0.5888977 45.12848 
1 1 1   -5  -10   15 o  293.977   4.0613  495.361   13.664  502.220   19.883  489.224   18.809  295.736   5.8747  291.926   5.6298 3.810028 8.136790 
1 1 1   -5  -10   16 o  349.923   5.2086  703.333   20.859  603.986   28.909  811.219   30.126  323.506   7.8083  375.226   7.0153 -51.72000 10.49687 
1 1 1   -5  -10   17 o   98.094   5.3332   55.510   5.9647   35.554   9.6569   67.819   7.5844   77.181   11.265  108.322   6.1433 -31.14062 12.83080 
1 1 1   -5  -10   18 o   70.679   7.9210   29.337   6.2970   34.222   9.7752   25.871   8.2327   75.368   11.713   65.414   11.412 9.953918 16.35349 
1 1 1   -5  -10   19 o   68.973   8.6476   28.174   6.6761   0.2993   10.490   47.149   8.6550   34.393   14.785   89.512   8.5527 -55.11935 17.08069 
1 1 1   -5  -10   20 o   38.006   13.151   8.0996   6.9670   60.675   10.857 -28.7120   9.0843  101.097   9.4945   18.275   9.2207 82.82195 13.23505 
1 1 1   -5   -9    1 o  282.236   5.0114  456.102   16.187  456.102   16.187   0.0000   0.0000  282.236   5.0114  ?   ?  0.000000 5.011444 
1 1 1   -5   -9    2 o  324.735   4.4604  603.713   16.577  595.895   23.500  611.455   23.386  322.547   6.3662  326.737   6.2541 -4.189514 8.924257 
1 1 1   -5   -9    3 o  387.339   5.1948  859.040   23.028  926.795   32.999  794.728   32.150  402.214   7.1689  372.432   7.5429 29.78131 10.40619 
1 1 1   -5   -9    4 o  523.771   9.3093  1572.81   55.803  1608.09   57.798  1088.10  214.231  529.589   9.5362  424.812   44.737 104.7766 45.74190 
1 1 1   -5   -9    5 o  132.691   0.7930  100.752   1.2042  110.606   1.6837   90.434   1.7229  139.028   1.0582  125.712   1.1975 13.31588 1.598072 
1 1 1   -5   -9    6 o  412.858   8.8030  977.083   41.594   0.0000   0.0000  977.083   41.594  ?   ?   412.858   8.8030 0.000000 8.803009 
1 1 1   -5   -9    7 o  153.508   0.7192  134.845   1.2635  150.178   1.8954  122.584   1.6950  161.999   1.0223  146.361   1.0119 15.63783 1.438442 
1 1 1   -5   -9    8 o  127.197   1.7787   92.589   2.5893   92.744   2.5923   25.389   53.891  127.303   1.7793   88.525   35.314 38.77821 35.35890 
1 1 1   -5   -9    9 o  418.711   6.2139  1004.44   29.777  995.416   42.053  1013.51   42.168  416.570   8.8209  420.345   8.7656 -3.774963 12.43561 
1 1 1   -5   -9   10 o  313.467   5.4107  562.859   19.411   0.0000   0.0000  562.859   19.411  ?   ?   313.467   5.4107 0.000000 5.410739 
1 1 1   -5   -9   11 o   87.720   3.5803   44.054   3.5943   57.028   5.4059   33.773   4.8121   99.786   4.7337   76.580   5.5278 23.20565 7.277632 
1 1 1   -5   -9   12 o  197.280   2.4906  222.770   5.6233  253.072   9.1121  204.131   7.1465  210.231   3.7872  188.826   3.3070 21.40472 5.027851 
1 1 1   -5   -9   13 o  126.740   4.4088   92.012   6.3948   91.804   6.4153  124.344   80.006  126.596   4.4279  139.774   44.455 -13.17761 44.67461 
1 1 1   -5   -9   14 o  111.189   4.6722   70.848   5.9454  158.387   91.367   70.476   5.9581  153.263   47.330  110.896   4.6945 42.36736 47.56220 
1 1 1   -5   -9   15 o  346.621   5.1457  689.203   20.412  580.934   28.098  810.204   29.704  317.743   7.7268  375.448   6.9130 -57.70462 10.36793 
1 1 1   -5   -9   16 o  176.833   2.8766  179.130   5.8215  175.316   10.159  180.994   7.1036  174.740   5.0799  177.706   3.4929 -2.965530 6.164824 
1 1 1   -5   -9   17 o  253.405   3.3398  368.184   9.6859  364.749   14.526  370.934   12.997  251.900   5.0386  254.150   4.4685 -2.249573 6.734643 
1 1 1   -5   -9   18 o  117.187   4.0871   78.884   5.4814   65.103   8.6227   88.230   7.1009  105.808   7.1630  123.816   5.0112 -18.00763 8.741838 
1 1 1   -5   -9   19 o  131.296   4.4761   99.192   6.7259   33.651   11.038  137.900   8.4825   73.820   13.565  154.746   4.7897 -80.92611 14.38585 
1 1 1   -5   -9   20 o   37.150   13.054   7.5987   6.8776   13.851   10.495   2.8927   9.1053   47.955   16.151   34.356   14.210 13.59950 21.51256 
1 1 1   -5   -8    1 o  159.581   0.6579  145.726   1.2015  145.469   1.8625  145.909   1.5725  159.439   1.0207  159.681   0.8605 -0.2420807 1.335017 
1 1 1   -5   -8    2 o  178.878   0.8470  183.101   1.7339  134.216   48.682  183.163   1.7350  148.945   29.602  178.908   0.8473 -29.96375 29.61425 
1 1 1   -5   -8    3 o  244.195   3.7196  341.346   10.395  342.094   83.436  341.334   10.477  239.738   31.146  244.191   3.7489 -4.453064 31.37062 
1 1 1   -5   -8    4 o  412.273   6.2761  973.520   29.613  995.940   42.005  951.369   41.753  416.804   8.8059  407.358   8.9560 9.446198 12.55999 
1 1 1   -5   -8    6 o  209.136   1.7355  250.297   4.1538  259.467   6.0072  241.896   5.7500  212.925   2.4652  205.589   2.4438 7.335724 3.471238 
1 1 1   -5   -8    7 o   97.126   1.4827   53.983   1.6481   56.348   1.7913   40.945   4.2063   99.230   1.5774   84.457   4.3667 14.77243 4.642875 
1 1 1   -5   -8    8 o  428.195   6.2999  1050.29   30.873  1051.81   43.679  1048.77   43.643  428.280   8.9113  427.661   8.9170 0.6185913 12.60651 
1 1 1   -5   -8    9 o  388.986   5.2932  866.578   23.564  848.597   33.197  884.840   33.454  384.760   7.5389  392.900   7.4400 -8.139526 10.59187 
1 1 1   -5   -8   10 o  454.886   7.1381  1186.16   37.161  1206.80   52.808  1165.92   52.302  458.424   10.065  450.582   10.142 7.842133 14.28927 
1 1 1   -5   -8   11 o  189.570   2.1041  205.675   4.5649  210.259   7.1117  202.463   5.9531  191.647   3.2424  188.072   2.7658 3.575851 4.261816 
1 1 1   -5   -8   12 o  281.401   3.8293  453.425   12.332  427.825   17.151  480.830   17.745  273.247   5.4844  289.689   5.3524 -16.44211 7.663330 
1 1 1   -5   -8   13 o  363.909   7.1025  759.822   29.580  762.946   30.083  668.661  162.508  364.642   7.2087  322.704   45.246 41.93765 45.81639 
1 1 1   -5   -8   14 o  305.877   6.0830  536.667   21.294  578.324  136.350  535.626   21.559  300.299   40.724  305.570   6.1648 -5.271332 41.18842 
1 1 1   -5   -8   15 o  261.966   3.5592  393.129   10.671  380.777   15.619  403.940   14.613  257.645   5.2970  265.422   4.8105 -7.777283 7.155335 
1 1 1   -5   -8   16 o  183.318   2.7817  192.484   5.8360  207.637   9.4157  183.031   7.4369  190.267   4.3241  178.699   3.6364 11.56854 5.649858 
1 1 1   -5   -8   17 o   80.322   5.9898   37.353   5.4665   15.415   8.9052   50.618   6.9247   50.379   14.599   93.482   6.5133 -43.10358 15.98649 
1 1 1   -5   -8   18 o   47.965   11.710   14.108   6.3720   28.468   10.123   4.6856   8.2001   68.033   13.479   35.290   13.870 32.74294 19.34064 
1 1 1   -5   -8   19 o  188.960   3.3995  205.004   7.3516  186.223   12.684  214.504   9.0214  179.407   6.1777  193.146   4.0812 -13.73900 7.404073 
1 1 1   -5   -8   20 o  112.803   7.8121   74.706   10.023   76.026   10.104  -6.6762   79.326  113.802   7.8053   72.871   34.681 40.93031 35.54875 
1 1 1   -5   -8   21 o   22.567   11.192 -24.1411   10.968 -45.3413   89.694 -23.8193   11.051   66.517   32.807   22.799   11.294 43.71714 34.69711 
1 1 1   -5   -7    1 o  138.523   0.9693  109.807   1.5366  109.905   1.5379   51.572   37.380  138.586   0.9697   94.476   30.422 44.10985 30.43732 
1 1 1   -5   -7    2 o  363.783   6.2608  758.191   26.066  766.518   26.667  579.605  123.494  365.767   6.3704  310.546   35.379 55.22153 35.94798 
1 1 1   -5   -7    3 f  422.215   6.3180  1021.26   30.529  1027.90   43.220  1014.65   43.129  423.341   8.9206  420.602   8.9599 2.739838 12.64345 
1 1 1   -5   -7    4 o  516.928   12.498  1535.45   73.940  2244.61  357.579  1503.78   75.574  602.861   52.347  511.497   12.910 91.36407 53.91515 
1 1 1   -5   -7    5 o  787.119   17.523  3572.40  157.854  3594.46  163.887  3289.34  587.162  789.329   18.142  709.809   73.337 79.52008 75.54793 
1 1 1   -5   -7    6 o  649.854   10.229  2422.68   76.078  2299.54  106.485  2551.07  108.732  632.272   14.716  666.059   14.264 -33.78693 20.49451 
1 1 1   -5   -7    7 o  294.013   3.9810  494.845   13.395  477.478   18.748  512.958   19.146  288.750   5.6732  299.290   5.5898 -10.53931 7.964328 
1 1 1   -5   -7    8 o  236.565   2.6430  320.294   7.1555  333.081   10.285  308.296   9.9620  241.219   3.7254  232.071   3.7508 9.148590 5.286536 
1 1 1   -5   -7    9 o  163.786   0.8915  153.509   1.6711  168.286   3.1983  147.960   1.9599  171.484   1.6297  160.798   1.0650 10.68605 1.946816 
1 1 1   -5   -7   10 o  446.491   6.4598  1142.41   33.009  1130.54   46.622  1154.35   46.741  443.837   9.1784  448.497   9.1062 -4.660126 12.92930 
1 1 1   -5   -7   11 o  315.728   4.6415  570.909   16.771  596.532   24.071  546.737   23.380  322.600   6.5199  308.834   6.6149 13.76553 9.287941 
1 1 1   -5   -7   12 o  297.317   3.7967  506.166   12.919  565.667   19.097  455.960   17.542  314.208   5.3106  282.089   5.4336 32.11838 7.597836 
1 1 1   -5   -7   13 o  171.590   3.6588  168.601   7.1850  168.516   7.2141  179.143   80.010  171.546   3.6746  166.184   42.038 5.361954 42.19861 
1 1 1   -5   -7   14 o   62.771   8.8087   23.097   6.1538   56.072   73.961   22.867   6.1753  107.737   41.852   62.439   8.8931 45.29799 42.78625 
1 1 1   -5   -7   15 o  202.103   2.7561  233.880   6.3749  219.058   10.448  242.671   8.0462  195.477   4.6703  205.831   3.4157 -10.35426 5.786076 
1 1 1   -5   -7   16 o   94.089   5.4445   51.007   5.8376   4.3134   9.8129   76.584   7.2624   37.598   15.045  115.476   5.4953 -77.87776 16.01721 
1 1 1   -5   -7   17 o  148.982   3.4494  127.272   5.8813   98.090   9.8010  143.694   7.3521  130.271   6.5954  158.239   4.0598 -27.96823 7.744746 
1 1 1   -5   -7   18 o  105.618   5.5174   64.468   6.6460   7.8071   10.981   97.222   8.3488   42.038   16.183  129.858   5.6176 -87.82069 17.13019 
1 1 1   -5   -7   19 o  203.926   3.1878  238.707   7.4399  272.882   12.267  218.822   9.3573  217.568   4.9267  195.028   4.1923 22.54039 6.469004 
1 1 1   -5   -7   20 o  117.883   7.0974   81.287   9.5306   82.516   9.6008  -1.7381   78.927  118.774   7.0954   72.620   34.570 46.15410 35.29107 
1 1 1   -5   -7   21 o   20.639   10.299 -24.4357   9.8820   70.624   93.523 -25.5090   9.9376   81.801   38.549   20.431   10.215 61.36969 39.87922 
1 1 1   -5   -6    1 o  246.494   2.3528  347.756   6.6372  377.485   9.8640  323.160   8.9721  256.785   3.3565  237.592   3.2996 19.19299 4.706752 
1 1 1   -5   -6    2 o  346.786   4.6001  688.689   18.257  696.005   25.864  681.423   25.774  348.492   6.4849  344.818   6.5313 3.673828 9.203925 
1 1 1   -5   -6    3 o  288.149   5.1483  475.536   16.978  474.879   17.220  498.349  101.489  287.946   5.2256  288.980   31.181 -1.034424 31.61572 
1 1 1   -5   -6    4 o  486.867   10.469  1360.91   58.336  1360.91   58.336   0.0000   0.0000  486.867   10.469  ?   ?  0.000000 10.46950 
1 1 1   -5   -6    5 o  359.272   6.9348  739.598   28.514  707.942  139.762  740.973   29.126  343.906   36.046  359.596   7.0774 -15.69016 36.73400 
1 1 1   -5   -6    6 o  581.873   8.5967  1941.14   57.248  1899.74   80.664  1983.17   81.261  575.065   12.256  587.589   12.084 -12.52313 17.21165 
1 1 1   -5   -6    7 o  846.619   13.603  4120.77  131.797  4167.19  186.711  4074.68  186.070  849.402   19.207  839.859   19.358 9.542908 27.27010 
1 1 1   -5   -6    8 o  322.398   4.6161  595.112   17.032  567.859   23.772  623.859   24.415  314.837   6.5975  330.004   6.4646 -15.16669 9.236731 
1 1 1   -5   -6    9 o  422.805   6.6969  1024.29   32.405  1035.05   45.925  1013.62   45.731  424.741   9.4478  420.314   9.5069 4.427216 13.40305 
1 1 1   -5   -6   10 o  329.233   4.5016  620.702   16.962  651.788   24.306  591.192   23.682  337.263   6.2972  321.193   6.4424 16.07025 9.008821 
1 1 1   -5   -6   11 o  483.623   7.6622  1341.59   42.409  1234.80   59.173  1454.38   60.812  463.355   11.159  503.000   10.564 -39.64468 15.36585 
1 1 1   -5   -6   12 o  178.465   2.0427  182.290   4.1720  185.742   6.9777  180.369   5.2049  180.117   3.3850  177.513   2.5620 2.603577 4.245280 
1 1 1   -5   -6   13 f  343.866   7.5134  678.724   29.568  674.703   30.021  808.983  170.856  342.826   7.6516  356.780   42.692 -13.95389 43.37204 
1 1 1   -5   -6   14 o  109.557   5.6052   69.005   7.0044  -7.8101   77.469   69.638   7.0332   88.471   39.057  110.060   5.6023 -21.58981 39.45644 
1 1 1   -5   -6   15 o  289.752   3.9250  481.049   13.016  480.865   19.211  481.206   17.696  289.473   5.7989  289.639   5.3384 -0.1655579 7.881980 
1 1 1   -5   -6   16 o  252.410   3.3710  365.068   9.7378  326.970   14.207  398.824   13.373  238.653   5.2017  263.691   4.4314 -25.03865 6.833378 
1 1 1   -5   -6   17 o   45.421   12.427   12.516   6.6468   32.944   10.213  -2.4972   8.7549   73.929   12.517   29.552   13.084 44.37688 18.10695 
1 1 1   -5   -6   18 o  148.386   3.5733  126.394   6.0683  155.477   10.431  111.518   7.4605  164.210   5.5507  139.224   4.6823 24.98618 7.261823 
1 1 1   -5   -6   19 o   56.420   10.167   19.345   6.3233   51.122   9.9018  -2.5388   8.2171   92.740   9.4618   28.149   12.557 64.59125 15.72237 
1 1 1   -5   -6   21 o   50.084   13.074   16.127   7.5744   42.815   12.422   0.3318   9.5566   81.938   13.733   32.215   13.980 49.72306 19.59656 
1 1 1   -5   -5    1 o  139.254   0.6521  110.967   1.0392  121.031   1.4977  101.621   1.4432  145.431   0.8998  133.260   0.9463 12.17088 1.305847 
1 1 1   -5   -5    2 o  400.618   5.5566  919.588   25.476  915.888   36.034  923.286   36.024  399.550   7.8804  401.164   7.8464 -1.614960 11.12055 
1 1 1   -5   -5    3 o  406.132   5.5009  944.919   25.568  912.256   35.837  978.780   36.489  398.817   7.8517  413.119   7.7177 -14.30170 11.00964 
1 1 1   -5   -5    4 o  252.130   4.0269  363.960   11.620  363.662   11.730  379.576   84.862  252.025   4.0669  252.154   29.995 -0.1284485 30.26973 
1 1 1   -5   -5    5 o  329.549   5.8515  622.106   22.069  546.690  113.667  625.060   22.497  302.317   33.411  330.325   5.9510 -28.00763 33.93715 
1 1 1   -5   -5    6 o  251.874   2.7880  363.104   8.0365  355.575   11.120  371.338   11.628  249.223   3.8985  254.685   3.9895 -5.461777 5.578031 
1 1 1   -5   -5    7 o  459.040   7.0243  1207.40   36.902  1297.20   52.874  1122.12   51.526  475.512   9.7159  442.206   10.181 33.30682 14.07335 
1 1 1   -5   -5    8 o  472.919   7.1354  1281.60   38.619  1349.84   55.129  1215.85   54.117  485.026   9.9315  460.281   10.273 24.74533 14.28901 
1 1 1   -5   -5    9 o  296.753   3.9097  504.149   13.278  547.936   19.166  463.736   18.413  309.306   5.4143  284.539   5.6542 24.76752 7.828479 
1 1 1   -5   -5   10 o  427.004   6.7630  1045.05   33.050  970.699   46.110  1123.61   47.396  411.166   9.7990  442.433   9.3604 -31.26688 13.55130 
1 1 1   -5   -5   11 o  221.893   2.5744  281.823   6.5377  269.092   9.4620  293.453   9.0436  216.787   3.8137  226.398   3.4904 -9.611374 5.169831 
1 1 1   -5   -5   12 o  374.048   5.3312  801.729   22.822  766.931   32.122  837.195   32.430  365.567   7.6779  381.983   7.4183 -16.41580 10.67623 
1 1 1   -5   -5   13 f  404.013   9.2075  938.573   42.573  938.573   42.573   0.0000   0.0000  404.013   9.2075  ?   ?  0.000000 9.207495 
1 1 1   -5   -5   14 o  323.046   4.4999  598.005   16.637  552.812   23.585  642.763   23.471  310.344   6.6404  334.718   6.1271 -24.37332 9.035330 
1 1 1   -5   -5   15 o  309.409   4.0963  548.618   14.505  587.846   21.766  517.278   19.455  320.021   5.9429  300.241   5.6620 19.77972 8.208270 
1 1 1   -5   -5   16 o  332.067   6.7534  634.497   25.665   0.0000   0.0000  634.497   25.665  ?   ?   332.067   6.7534 0.000000 6.753438 
1 1 1   -5   -5   17 o  108.002   4.9358   67.041   6.1009   42.020   9.1366   87.174   8.1958   84.471   9.6227  123.051   5.8198 -38.57985 11.24574 
1 1 1   -5   -5   18 o   16.901   8.4901 -21.3329   7.2644 -28.7191   10.553 -14.6813   10.015   20.848   10.439   24.625   11.877 -3.777084 15.81211 
1 1 1   -5   -5   19 o   94.940   8.5806   53.296   9.2225   0.0000   0.0000   53.296   9.2225  ?   ?    94.940   8.5806 0.000000 8.580635 
1 1 1   -5   -5   20 o   39.580   14.693   8.3162   8.8655   18.162   91.686   8.2233   8.9072   74.978   36.105   39.506   14.715 35.47161 38.98850 
1 1 1   -5   -5   21 o   23.184   11.055  -9.3526   8.1427   27.054   12.722 -34.6204   10.598   62.744   17.202   19.215   9.7260 43.52906 19.76143 
1 1 1   -5   -4    1 o  401.484   27.379  962.021  125.048  1080.60  188.802  869.348  166.905  416.107   40.145  373.281   39.678 42.82608 56.44375 
1 1 1   -5   -4    2 o   20.653   7.9196   1.6294   2.6232   0.2875   3.5573   3.2286   3.8835   20.881   8.7771   26.579   9.7497 -5.698738 13.11847 
1 1 1   -5   -4    3 o  321.591   3.8676  592.181   14.235  586.312   20.042  598.154   20.220  319.891   5.4746  323.106   5.4682 -3.214844 7.737733 
1 1 1   -5   -4    4 o  142.864   1.0203  116.797   1.6682  116.793   1.6692  119.699   46.686  142.862   1.0209  139.767   30.078 3.094650 30.09517 
1 1 1   -5   -4    5 o  146.103   1.0156  122.152   1.6982  149.549   50.351  122.121   1.6992  157.110   29.074  146.084   1.0163 11.02553 29.09161 
1 1 1   -5   -4    6 o  536.934   8.4901  1653.40   52.171  1744.14   74.408  1565.66   73.170  550.898   11.802  521.862   12.251 29.03571 17.01110 
1 1 1   -5   -4    7 o   12.737   6.3605 -10.2672   3.7998   11.903   5.4590 -31.1042   5.2923   44.645   10.802  ?   ?  0.000000 10.80151 
1 1 1   -5   -4    8 o  246.365   2.9041  347.401   8.1881  365.627   11.984  331.441   11.214  252.712   4.1435  240.610   4.0724 12.10223 5.809740 
1 1 1   -5   -4    9 f  525.351   8.0628  1582.54   48.477  1568.54   68.384  1596.68   68.731  522.484   11.436  527.158   11.392 -4.674561 16.14219 
1 1 1   -5   -4   10 o  527.315   8.2186  1595.09   49.598  1662.37   70.762  1530.12   69.539  537.683   11.499  515.791   11.780 21.89203 16.46243 
1 1 1   -5   -4   11 o  474.077   11.003  1292.94   59.697  1292.94   59.697   0.0000   0.0000  474.077   11.003  ?   ?  0.000000 11.00282 
1 1 1   -5   -4   12 o  173.896   2.5418  173.098   5.0587  165.967   7.0280  180.764   7.2871  170.247   3.6071  177.675   3.5837 -7.427917 5.084657 
1 1 1   -5   -4   13 o  353.691   6.2429  717.537   25.270  526.282  131.670  724.852   25.749  286.736   41.317  355.477   6.3292 -68.74103 41.79892 
1 1 1   -5   -4   14 o  341.909   4.5668  669.967   17.870  641.887   25.272  698.046   25.271  334.389   6.6037  348.756   6.3315 -14.36609 9.148643 
1 1 1   -5   -4   15 o  162.115   2.8953  150.505   5.3718  215.102   10.311  126.441   6.2933  193.689   4.6515  148.554   3.7016 45.13443 5.944643 
1 1 1   -5   -4   16 o  232.663   4.0185  310.396   10.700   0.0000   0.0000  310.396   10.700  ?   ?   232.663   4.0185 0.000000 4.018493 
1 1 1   -5   -4   17 o  238.884   5.1402  328.186   14.053   0.0000   0.0000  328.186   14.053  ?   ?   238.884   5.1402 0.000000 5.140161 
1 1 1   -5   -4   18 o  126.730   4.9026   92.516   7.1106   94.873   12.063   91.261   8.8025  127.285   8.3266  125.634   6.1221 1.650360 10.33505 
1 1 1   -5   -4   19 o   69.420   15.182   30.931   11.725   30.187   11.840   68.691   84.319   68.430   15.481   87.113   39.423 -18.68291 42.35378 
1 1 1   -5   -4   20 o   25.192   12.146 -14.1375   10.449   16.932   75.850 -14.7386   10.550   70.508   33.654   25.108   12.130 45.39943 35.77361 
1 1 1   -5   -4   21 o   49.398   13.477   16.006   7.8309   47.982   10.730 -20.4295   11.454   87.991   10.888   24.228   11.906 63.76299 16.13348 
1 1 1   -5   -3    1 o  324.096   4.2312  601.655   15.694  591.233   22.090  612.277   22.301  321.115   6.0107  326.785   5.9630 -5.670074 8.466790 
1 1 1   -5   -3    2 o  107.355   0.8134   65.952   0.9993   79.271   1.4894   55.045   1.3478  117.695   1.1057   98.075   1.2008 19.62003 1.632323 
1 1 1   -5   -3    3 f  350.623   4.9462  704.278   19.848  683.547   27.823  725.761   28.322  345.222   7.0421  355.732   6.9567 -10.51025 9.898861 
1 1 1   -5   -3    4 o  217.758   2.3167  271.401   5.7736  271.762   5.7982  229.173   62.731  217.903   2.3251  194.930   29.003 22.97263 29.09604 
1 1 1   -5   -3    5 o  610.699   9.4071  2141.04   65.748  2236.87   93.537  2047.44   92.435  623.272   13.113  596.172   13.548 27.09961 18.85465 
1 1 1   -5   -3    6 f  282.350   3.3408  456.358   10.795  477.609   15.517  436.423   15.028  288.797   4.6948  276.061   4.7568 12.73544 6.683422 
1 1 1   -5   -3    7 o  225.998   2.5025  292.323   6.4726  304.602   9.3582  281.062   8.9620  230.673   3.5448  221.581   3.5341 9.091965 5.005555 
1 1 1   -5   -3    8 o   37.855   9.4206   8.5471   4.0650   18.035   6.0781   0.8695   5.4677   55.212   9.9869   26.405   10.974 28.80661 14.83792 
1 1 1   -5   -3    9 o  583.540   9.1344  1953.94   61.002  1821.16   85.228  2093.42   87.352  562.508   13.239  603.243   12.653 -40.73541 18.31290 
1 1 1   -5   -3   10 o  116.403   2.7498   77.558   3.6632   73.792   5.6090   80.359   4.8374  113.518   4.3174  118.475   3.5677 -4.956795 5.600786 
1 1 1   -5   -3   11 o  101.922   3.9438   59.487   4.6002   46.912   7.1847   68.224   5.9888   90.169   7.0176  109.132   4.7950 -18.96319 8.499331 
1 1 1   -5   -3   12 o  487.324   11.050  1368.17   61.630  1359.21   63.183  1543.64  279.750  485.632   11.368  483.679   51.322 1.953186 52.56572 
1 1 1   -5   -3   13 o  117.725   5.2190   79.446   7.0315   10.865   70.876   80.128   7.0664   90.412   38.637  118.228   5.2225 -27.81601 38.98821 
1 1 1   -5   -3   14 o  165.102   3.0083  156.093   5.6842  206.018   8.7167  119.155   7.4978  189.624   4.0166  144.184   4.5438 45.43961 6.064566 
1 1 1   -5   -3   15 o   59.701   9.3244   21.050   6.1626   41.622   9.4295   5.7123   8.1420   84.302   9.9664   36.886   13.998 47.41581 17.18356 
1 1 1   -5   -3   16 o  168.303   3.7573  162.402   7.2372  268.073   12.303  106.485   8.9495  216.076   4.9750  136.107   5.7454 79.96986 7.600046 
1 1 1   -5   -3   17 o   47.275   13.238   13.638   7.4471   19.729   11.922   9.7402   9.5363   56.589   17.023   42.945   15.343 13.64396 22.91655 
1 1 1   -5   -3   18 o  130.794   4.9240   98.612   7.3706  174.664   13.489   66.237   8.8007  173.499   6.7931  106.503   7.2637 66.99609 9.945227 
1 1 1   -5   -3   19 o   38.899   15.084   7.0340   9.5938   35.195   62.345   6.3510   9.7095   75.043   33.935   38.295   15.080 36.74714 37.13511 
1 1 1   -5   -3   20 o   55.365   11.900   19.461   7.3156   2.8177   10.667   34.239   10.052   35.648   15.103   73.657   12.362 -38.00879 19.51747 
1 1 1   -5   -3   21 o   62.495   10.678   24.555   7.3629   31.542   9.8507   15.710   11.083   69.748   12.813   48.347   16.595 21.40129 20.96602 
1 1 1   -5   -2    1 o   86.353   0.9600   42.673   0.9487   35.788   1.3088   50.296   1.3772   79.078   1.4462   93.748   1.2836 -14.66963 1.933725 
1 1 1   -5   -2    2 o   89.348   0.9209   45.683   0.9417   47.056   1.2754   44.038   1.3962   90.679   1.2290   87.721   1.3907 2.957428 1.855949 
1 1 1   -5   -2    3 f   60.135   2.6410   20.700   1.8176   40.552   2.5111  -1.1448   2.6341   84.168   2.6069   15.885   7.0959 68.28337 7.559560 
1 1 1   -5   -2    4 o  112.357   1.2495   72.244   1.6067   72.185   1.6076  127.039   49.019  112.312   1.2507  143.586   30.757 -31.27448 30.78201 
1 1 1   -5   -2    5 o  362.689   5.1655  753.503   21.441  714.369   29.701  796.090   30.984  352.958   7.3528  372.609   7.2659 -19.65118 10.33714 
1 1 1   -5   -2    6 f  185.309   1.3905  196.513   2.9489  192.743   4.0242  200.885   4.3336  183.518   1.9161  187.352   2.0211 -3.834274 2.785010 
1 1 1   -5   -2    7 o  160.526   1.0353  147.460   1.9019  170.730   4.0630  140.930   2.1523  172.719   2.0555  156.931   1.1984 15.78818 2.379293 
1 1 1   -5   -2    8 o  179.928   1.4816  185.267   3.0508  191.988   4.6670  180.252   4.0314  183.154   2.2265  177.471   1.9849 5.683243 2.982779 
1 1 1   -5   -2    9 o  402.748   5.4411  929.162   25.079  873.592   34.972  987.995   35.984  390.299   7.8294  415.099   7.5747 -24.79904 10.89382 
1 1 1   -5   -2   10 o  110.131   2.9120   69.429   3.6703   72.570   5.9401   67.490   4.6681  112.565   4.6110  108.569   3.7569 3.995445 5.947715 
1 1 1   -5   -2   11 o  150.255   2.4793  129.230   4.2634  119.386   6.6761  136.009   5.5402  144.382   4.0403  154.132   3.1408 -9.749268 5.117432 
1 1 1   -5   -2   12 o  339.632   4.6014  660.902   17.885  951.410   28.507  472.320   22.968  407.298   6.1157  286.877   6.9957 120.4205 9.292068 
1 1 1   -5   -2   13 o  568.801   8.5898  1861.06   55.917  1933.35   79.698  1790.98   78.473  578.287   12.042  556.454   12.322 21.83307 17.22944 
1 1 1   -5   -2   14 o  455.841   9.3252  1197.96   48.649  1197.96   48.649   0.0000   0.0000  455.841   9.3252  ?   ?  0.000000 9.325227 
1 1 1   -5   -2   15 o  104.819   5.1871   63.055   6.2225   57.572   11.299   65.442   7.4549   99.261   10.086  106.547   6.1397 -7.286255 11.80790 
1 1 1   -5   -2   16 o  123.748   4.6756   87.918   6.6217  125.338   12.110   71.960   7.9087  147.426   7.1778  111.644   6.2143 35.78150 9.494114 
1 1 1   -5   -2   17 o  147.620   3.9782  125.147   6.7210  199.547   13.082   98.467   7.8339  185.942   6.1474  130.770   5.2345 55.17151 8.074026 
1 1 1   -5   -2   18 o   79.393   15.567   40.076   13.639   40.198   13.773   33.902   98.098   79.452   15.703   84.208   39.621 -4.755852 42.61972 
1 1 1   -5   -2   19 o   24.469   11.336  -5.4083   7.5397 -25.0645   10.292   17.362   11.077   21.141   10.543   51.657   16.553 -30.51551 19.62551 
1 1 1   -5   -2   20 o   54.844   12.362   19.395   7.5736   58.124   10.241 -27.3626   11.252   97.951   9.2446   21.865   10.923 76.08620 14.30957 
1 1 1   -5   -2   21 o   70.545   9.8699   31.004   7.7503   30.817   10.022   31.283   12.224   68.175   13.323   66.573   16.198 1.602089 20.97331 
1 1 1   -5   -1    1 o  211.908   1.6767  257.002   4.0663  262.387   5.7323  251.548   5.7692  214.100   2.3395  209.629   2.4047 4.471008 3.354966 
1 1 1   -5   -1    2 o  241.814   2.7638  334.749   7.6486  367.701   11.166  305.623   10.498  253.386   3.8507  231.002   3.9709 22.38342 5.531361 
1 1 1   -5   -1    3 o  473.074   7.0549  1283.86   38.196  1273.87   53.922  1293.91   54.113  470.633   10.011  474.331   9.9684 -3.698273 14.12768 
1 1 1   -5   -1    4 o  244.431   4.0931  342.140   11.450  341.661   11.527  377.424   98.900  244.258   4.1237  247.696   35.937 -3.437454 36.17316 
1 1 1   -5   -1    5 o  137.947   1.1804  108.897   1.8635  149.227   57.390  108.855   1.8645  155.356   33.280  137.920   1.1812 17.43593 33.30138 
1 1 1   -5   -1    6 o  410.442   6.0769  965.313   28.545  875.633   39.611  1062.20   41.172  390.609   8.8609  430.283   8.3609 -39.67340 12.18279 
1 1 1   -5   -1    7 o  387.135   5.2841  858.459   23.412  828.563   32.825  889.412   33.401  380.141   7.5451  393.867   7.4099 -13.72537 10.57518 
1 1 1   -5   -1    8 o  336.999   4.2652  650.286   16.450  612.269   22.931  690.598   23.612  326.888   6.1294  347.182   5.9427 -20.29449 8.537281 
1 1 1   -5   -1    9 f  666.940   10.628  2556.34   81.124  2420.04  115.747  2687.94  113.732  647.296   15.625  682.601   14.559 -35.30530 21.35604 
1 1 1   -5   -1   10 o  398.596   5.4909  910.389   25.048  889.399   35.282  931.720   35.567  393.696   7.8306  402.971   7.7121 -9.274841 10.99066 
1 1 1   -5   -1   11 o  227.434   4.4520  296.315   11.588  295.321   11.654  382.926  108.795  227.050   4.4851  245.673   40.077 -18.62300 40.32694 
1 1 1   -5   -1   12 o  320.406   5.9752  588.831   21.910  493.300  139.278  591.255   22.187  272.681   46.285  321.056   6.0383 -48.37543 46.67752 
1 1 1   -5   -1   13 o  382.326   8.0926  840.736   35.409  874.996  187.763  839.472   36.056  360.038   46.666  382.001   8.2474 -21.96283 47.38940 
1 1 1   -5   -1   14 o  129.976   4.4743   96.855   6.6555  103.924   11.479   93.276   8.1688  134.196   7.5041  127.482   5.5990 6.714111 9.362722 
1 1 1   -5   -1   15 o  195.888   3.8410  219.971   8.6109  269.668   14.838  194.735   10.574  216.612   5.9853  184.192   5.0159 32.41948 7.809206 
1 1 1   -5   -1   16 o  111.776   5.9519   72.127   7.5864   51.783   12.364   84.410   9.6073   93.324   11.843  120.754   6.9817 -27.43067 13.74796 
1 1 1   -5   -1   17 o  140.586   4.8931  113.798   7.8726  115.550   12.586  112.673   10.090  140.776   7.8432  139.602   6.3155 1.173538 10.06984 
1 1 1   -5   -1   18 o  140.196   6.1180  114.087   9.8162  173.300   89.677  113.369   9.8756  114.868   45.639  139.735   6.1753 -24.86675 46.05469 
1 1 1   -5   -1   19 o  102.306   5.5277   61.029   6.4480   39.662   8.3599   92.410   10.131   81.018   9.1780  125.234   7.0978 -44.21576 11.60233 
1 1 1   -5   -1   20 o   23.691   11.372 -10.8167   8.9321   14.842   14.057 -28.1938   11.568   48.121   18.361   22.006   11.005 26.11552 21.40687 
1 1 1   -5   -1   21 o   45.258   14.316   14.095   8.3061   25.281   12.135   4.2333   11.393   58.300   17.085   36.194   15.480 22.10635 23.05466 
1 1 1   -5    0    1 o  150.343   0.6854  129.344   1.1792  129.311   1.6368  129.380   1.7004  150.322   0.9514  150.361   0.9882 -0.3962708E-01 1.371727 
1 1 1   -5    0    2 o  501.873   7.7956  1446.21   44.776  1464.41   62.573  1427.12   64.100  504.222   10.843  497.635   11.255 6.586639 15.62872 
1 1 1   -5    0    3 o  126.670   0.8556   91.819   1.2404  104.764   1.7259   77.990   1.7839  135.303   1.1146  116.739   1.3353 18.56417 1.739312 
1 1 1   -5    0    4 o  445.354   9.0404  1139.17   46.078  1143.39   47.215  1054.64  211.255  446.140   9.2472  408.274   46.015 37.86566 46.93472 
1 1 1   -5    0    5 o  156.447   1.6094  140.072   2.8816  143.992   57.495  140.062   2.8852  152.299   33.863  156.442   1.6115 -4.142899 33.90146 
1 1 1   -5    0    6 o   59.358   5.4742   20.356   3.6769   22.820   5.4895   18.351   4.9518   62.592   7.8350   56.009   7.9481 6.583305 11.16062 
1 1 1   -5    0    7 o  220.249   2.7038  277.660   6.8152  252.653   9.4939  304.248   9.7892  210.064   3.9491  230.525   3.7105 -20.46095 5.418739 
1 1 1   -5    0    8 o   21.966   9.5835  -0.9563   4.5414 -25.0447   6.5420   21.449   6.3094  ?   ?    60.409   9.4346 0.000000 9.434632 
1 1 1   -5    0    9 o  193.732   2.0315  214.805   4.5041  243.313   6.5605  189.388   6.1948  206.171   2.7804  181.891   2.9759 24.28024 4.072666 
1 1 1   -5    0   10 o  153.741   1.8589  135.276   3.2707  132.927   4.7537  137.388   4.5070  152.385   2.7258  154.924   2.5420 -2.539642 3.727150 
1 1 1   -5    0   11 o   85.847   6.9145   42.566   6.7357   41.682   6.7576  178.539   83.818   84.933   7.0149  164.235   43.792 -79.30281 44.35059 
1 1 1   -5    0   12 o  294.919   5.5166  498.816   18.620  464.281  130.490  499.534   18.812  263.930   44.803  295.124   5.5697 -31.19440 45.14744 
1 1 1   -5    0   13 f   66.129   9.0564   25.662   6.6739   15.289   11.954   30.359   8.0443   52.122   17.231   71.842   10.060 -19.71974 19.95286 
1 1 1   -5    0   14 o  133.201   5.1412  101.816   7.8374  123.367   12.418   87.550   10.104  146.207   7.4461  123.142   7.2008 23.06544 10.35839 
1 1 1   -5    0   15 o  156.269   4.2846  140.096   7.6626  169.764   12.721  123.200   9.5998  171.741   6.4720  146.396   5.7297 25.34518 8.643865 
1 1 1   -5    0   16 o   92.460   7.8770   49.868   8.2557   38.319   12.547   58.685   10.963   79.126   14.386   99.890   9.7125 -20.76415 17.35750 
1 1 1   -5    0   17 o   31.124   14.515 -10.1291   12.684  -9.5776   12.762 -55.2285  115.402   31.519   14.652   77.873   38.169 -46.35382 40.88482 
1 1 1   -5    0   18 o   49.397   15.203   15.655   9.4359   50.463   15.418  -5.1894   11.931   88.153   15.866   32.141   14.656 56.01167 21.59949 
1 1 1   -5    0   19 o   50.278   14.374   16.811   8.6859   24.737   12.159   8.5514   12.412   59.583   16.997   41.958   16.874 17.62473 23.95100 
1 1 1   -5    0   20 o   37.370   14.969   6.9296   9.7241  -6.9011   13.758   20.738   13.746   32.390   15.109   53.056   18.466 -20.66599 23.85976 
1 1 1   -5    0   21 o   18.774   9.4289 -23.3896   8.9328  -3.3665   13.098 -40.8017   12.214   32.566   15.036   19.832   10.080 12.73413 18.10183 
1 1 1   -5    1    1 o   61.364   3.2363   21.620   2.2648   41.612   3.0829  -1.8186   3.3381   85.252   3.1598   17.433   7.8707 67.81897 8.481313 
1 1 1   -5    1    2 o   86.486   2.1521   42.812   2.1302   47.620   2.8152   36.371   3.2582   91.207   2.6970   79.698   3.5722 11.50873 4.475944 
1 1 1   -5    1    3 o  478.487   7.4294  1313.56   40.684  1166.32   56.290  1474.59   58.867  450.186   10.925  506.390   10.158 -56.20425 14.91785 
1 1 1   -5    1    4 o  216.702   2.2897  268.778   5.6785  288.802   8.1252  249.659   7.9393  224.605   3.1609  208.826   3.3220 15.77975 4.585562 
1 1 1   -5    1    5 o  292.588   3.7265  490.152   12.478  430.837   17.172  556.513   18.163  274.223   5.4717  311.689   5.0919 -37.46552 7.474363 
1 1 1   -5    1    6 o  144.291   1.0567  119.142   1.7450  137.774   3.0858  110.383   2.1158  155.158   1.7378  138.884   1.3311 16.27397 2.189018 
1 1 1   -5    1    7 o  131.912   1.1905   99.578   1.7972  175.485   3.7528   76.988   2.0472  175.108   1.8726  115.987   1.5423 59.12163 2.425956 
1 1 1   -5    1    8 o  541.356   7.9104  1681.33   49.010  1723.40   69.554  1639.85   69.068  547.403   11.102  533.921   11.303 13.48224 15.84383 
1 1 1   -5    1    9 o  126.433   1.8521   91.487   2.6799  101.025   3.1461   66.265   5.1161  132.858   2.0691  107.568   4.1559 25.28950 4.642452 
1 1 1   -5    1   10 o   86.522   4.9472   43.037   4.8784   51.438   6.8988   34.633   6.8995   94.483   6.4180   77.259   7.9149 17.22404 10.19002 
1 1 1   -5    1   11 o  382.213   8.1993  839.831   35.866  882.156  187.040  838.216   36.544  365.535   45.710  381.810   8.3631 -16.27493 46.46834 
1 1 1   -5    1   12 o  107.352   5.5926   66.294   6.8473   82.965   11.201   56.348   8.6521  119.800   8.2195   98.693   7.7217 21.10645 11.27766 
1 1 1   -5    1   13 f  166.172   3.8816  158.245   7.3819  160.661   12.297  156.885   9.2299  167.218   6.4258  165.384   4.8765 1.833481 8.066692 
1 1 1   -5    1   14 o  196.803   3.7337  222.012   8.4095  243.734   13.058  206.617   10.993  205.994   5.5387  189.720   5.0629 16.27376 7.504033 
1 1 1   -5    1   15 o  122.996   6.0771   87.089   8.5544   98.149   12.030   75.774   12.167  130.022   8.1249  113.879   9.4202 16.14241 12.44002 
1 1 1   -5    1   16 o  137.435   5.5765  108.885   8.7712  213.803   12.470   6.1403   12.340  192.564   5.6583   41.961   16.843 150.6027 17.76787 
1 1 1   -5    1   17 o  175.203   5.7787  177.770   11.587   96.103   99.424  178.895   11.666   94.099   42.676  175.749   5.8003 -81.64999 43.06820 
1 1 1   -5    1   18 o   92.485   9.5307   51.741   9.9432   55.400   17.232   49.914   12.174   90.623   17.245   89.318   12.231 1.305031 21.14252 
1 1 1   -5    1   19 o  100.190   7.3931   59.959   8.4172   64.818   11.796   54.918   12.015  102.304   10.211   93.164   11.514 9.140076 15.38948 
1 1 1   -5    1   20 o   66.066   12.831   29.296   9.3521 -18.9572   12.651   87.437   13.887   25.799   12.644  117.638   10.423 -91.83893 16.38592 
1 1 1   -5    1   21 o   44.512   15.317   14.769   9.4443   40.108   13.498  -9.5330   13.219   72.024   16.700   29.269   13.992 42.75529 21.78735 
1 1 1   -5    2    1 o  242.098   3.8219  335.648   10.589   0.0000   0.0000  335.648   10.589  ?   ?   242.098   3.8219 0.000000 3.821938 
1 1 1   -5    2    2 o   95.965   1.8304   52.707   2.0103   66.513   2.9529   40.781   2.7445  107.797   2.3935   84.403   2.8412 23.39446 3.715069 
1 1 1   -5    2    3 f  148.218   1.0172  125.716   1.7254  165.816   3.4303  112.133   1.9964  170.215   1.7609  139.981   1.2462 30.23470 2.157228 
1 1 1   -5    2    4 o  121.288   2.1653   84.196   3.0056   75.986   53.742   84.222   3.0103  112.866   36.491  121.307   2.1684 -8.440773 36.55573 
1 1 1   -5    2    5 o   73.703   2.8736   31.094   2.4239   25.995   3.0314   40.134   4.0360   67.262   3.9555   83.609   4.2317 -16.34705 5.792499 
1 1 1   -5    2    6 o  416.870   6.1594  995.945   29.386  968.364   41.237  1024.40   41.887  410.734   8.7727  422.468   8.6633 -11.73322 12.32931 
1 1 1   -5    2    7 o  403.716   5.8879  933.995   27.204  884.801   37.906  986.241   39.064  392.643   8.4356  414.569   8.2335 -21.92612 11.78766 
1 1 1   -5    2    8 o  227.191   2.8117  295.464   7.3108  311.347   10.132  278.211   10.559  233.183   3.7966  220.410   4.1861 12.77299 5.651344 
1 1 1   -5    2    9 o  393.577   5.9194  888.060   26.663  927.022   38.148  850.849   37.281  401.755   8.2969  384.867   8.4641 16.88867 11.85238 
1 1 1   -5    2   10 o  227.193   4.9185  295.831   12.789  295.557   12.870  317.395  114.259  227.085   4.9520  217.011   47.338 10.07373 47.59604 
1 1 1   -5    2   11 o  177.266   3.5749  179.994   7.2525  158.976   10.998  196.169   9.6476  166.461   5.7728  185.002   4.5566 -18.54057 7.354448 
1 1 1   -5    2   12 o  270.376   4.2695  419.033   13.211  480.453   19.514  367.056   17.951  289.290   5.8940  252.812   6.2044 36.47797 8.557664 
1 1 1   -5    2   13 o   88.483   7.8785   45.468   7.8946   47.185   12.288   44.261   10.302   89.227   12.365   86.774   10.594 2.452896 16.28293 
1 1 1   -5    2   14 o   24.103   11.556 -12.7593   9.1616   45.066   14.192 -54.0777   11.996   86.255   14.916  ?   ?  0.000000 14.91607 
1 1 1   -5    2   15 o  103.248   8.1718   62.166   9.5771   61.297   15.276   62.728   12.293  100.895   13.574  103.077   10.570 -2.181648 17.20420 
1 1 1   -5    2   16 o   34.436   16.151 -13.6375   16.082 -13.6375   16.082   0.0000   0.0000   34.436   16.151  ?   ?  0.000000 16.15126 
1 1 1   -5    2   17 o   56.327   14.529   20.550   9.4272   48.058   16.886   8.0935   11.363   84.651   17.985   41.607   16.336 43.04341 24.29634 
1 1 1   -5    2   18 o   25.969   12.352 -10.2000   10.033   55.597   14.566 -69.6009   13.840   92.174   14.269  ?   ?  0.000000 14.26933 
1 1 1   -5    2   19 o   28.110   12.865  -3.4395   9.3017 -22.2430   12.560   19.397   13.842   24.794   12.238   51.146   18.460 -26.35224 22.14839 
1 1 1   -5    2   20 o   48.760   14.333   17.195   8.5291   5.2926   11.660   30.894   12.509   36.317   15.599   63.176   16.949 -26.85912 23.03500 
1 1 1   -5    2   21 o   25.847   12.623 -14.2466   12.284 -14.0333   12.344 -35.8127  124.125   25.994   12.686   46.313   23.982 -20.31876 27.13022 
1 1 1   -5    3    1 o  252.523   3.1004  365.063   8.9602  428.302   13.463  314.777   12.005  273.465   4.3017  234.430   4.4747 39.03511 6.207033 
1 1 1   -5    3    2 o  305.176   5.8543  533.756   20.447  533.756   20.447   0.0000   0.0000  305.176   5.8543  ?   ?  0.000000 5.854342 
1 1 1   -5    3    3 o  288.853   5.8841  478.170   19.451  474.752   19.661  636.104  133.641  287.812   5.9689  322.188   36.910 -34.37546 37.38912 
1 1 1   -5    3    4 o  290.897   4.9567  484.728   16.502  399.489  114.235  486.545   16.677  252.892   40.863  291.439   4.9999 -38.54701 41.16815 
1 1 1   -5    3    5 o  592.463   9.2414  2015.72   62.661  1820.48   87.188  2224.30   90.118  561.895   13.558  621.394   12.672 -59.49915 18.55813 
1 1 1   -5    3    6 o  103.555   2.4536   61.379   2.9079   65.331   3.4907   52.418   5.2564  106.832   2.8551   95.541   4.8229 11.29100 5.604595 
1 1 1   -5    3    7 o  283.749   3.6865  461.005   11.971  430.838   16.385  495.550   17.534  274.223   5.2209  294.098   5.2093 -19.87485 7.375279 
1 1 1   -5    3    8 o   90.631   4.1774   47.045   4.3330   30.772   5.5808   71.741   6.8750   72.935   6.7629  111.886   5.3691 -38.95094 8.635026 
1 1 1   -5    3    9 o   23.051   10.449  -3.4529   5.9510 -12.8326   8.7521   4.6121   8.1157   23.388   11.235   35.659   13.860 -12.27110 17.84204 
1 1 1   -5    3   10 o   88.547   9.7949   45.732   9.7598   34.382   76.925   45.917   9.8393  100.064   41.339   88.718   9.8573 11.34538 42.49750 
1 1 1   -5    3   11 o  357.709   5.2141  734.001   21.346  771.491   30.313  697.125   30.064  366.316   7.2305  348.140   7.5455 18.17554 10.45061 
1 1 1   -5    3   12 o  165.684   4.1969  157.384   7.9581  234.195   12.182  100.206   10.511  201.999   5.2696  131.799   6.9932 70.20039 8.756388 
1 1 1   -5    3   13 o  152.160   5.5385  133.029   9.6447  193.440   18.154  109.274   11.384  182.943   8.6710  137.518   7.2591 45.42520 11.30842 
1 1 1   -5    3   14 o   22.452   11.067 -21.3895   10.151   27.225   16.453 -51.2659   12.898   66.184   20.017  ?   ?  0.000000 20.01710 
1 1 1   -5    3   15 o   92.403   15.487   52.835   15.798   53.768   15.922  -6.5297  127.016   93.244   15.462   90.625   43.338 2.619049 46.01363 
1 1 1   -5    3   16 o   26.282   12.884 -23.6347   13.161 -21.1921   82.094 -23.6991   13.333   70.605   34.041   26.520   12.993 44.08506 36.43632 
1 1 1   -5    3   17 o  191.198   9.5068  219.518   20.802  219.518   20.802   0.0000   0.0000  191.198   9.5068  ?   ?  0.000000 9.506751 
1 1 1   -5    3   18 o   26.453   12.282  -5.3780   8.9214 -43.1469   12.406   35.064   12.838   19.940   10.137   70.477   16.249 -50.53696 19.15205 
1 1 1   -5    3   19 o   50.064   15.754   18.539   10.069   13.209   15.079   22.828   13.527   44.626   18.355   53.471   18.335 -8.845268 25.94363 
1 1 1   -5    3   20 o   76.415   14.047   42.227   11.832   41.907   11.904   68.305  107.401   75.918   14.224   51.247   26.328 24.67071 29.92470 
1 1 1   -5    4    1 o  202.530   1.7492  234.750   4.0544  283.929   6.2614  199.242   5.3204  222.723   2.4564  186.573   2.4917 36.14980 3.498947 
1 1 1   -5    4    2 o  244.809   2.8086  343.059   7.8689  349.812   10.998  335.974   11.264  247.169   3.8879  242.224   4.0632 4.945419 5.623619 
1 1 1   -5    4    3 o  223.768   3.3274  286.658   8.5211  286.658   8.5211   0.0000   0.0000  223.768   3.3274  ?   ?  0.000000 3.327379 
1 1 1   -5    4    4 o  252.441   3.1854  364.816   9.2028  362.855   12.673  367.004   13.386  251.714   4.3992  253.138   4.6205 -1.424377 6.379770 
1 1 1   -5    4    5 o  463.879   7.1068  1234.00   37.729  1207.57   53.097  1260.96   53.622  458.376   10.122  468.422   10.002 -10.04633 14.23001 
1 1 1   -5    4    6 o  279.839   3.5948  448.375   11.513  472.189   16.559  426.090   16.018  287.093   5.0397  272.713   5.1322 14.37991 7.192882 
1 1 1   -5    4    7 o  146.686   2.3943  123.161   4.0194  131.863   5.5108  113.270   5.8752  151.763   3.1729  140.645   3.6501 11.11766 4.836345 
1 1 1   -5    4    8 o  291.246   4.0476  485.871   13.491  479.162   18.694  493.163   19.490  289.091   5.6503  293.268   5.8071 -4.177216 8.102366 
1 1 1   -5    4    9 o  196.189   3.1444  220.411   7.0600  260.788   9.3918  167.952   10.705  213.365   3.8462  171.131   5.4660 42.23318 6.683553 
1 1 1   -5    4   10 o  164.076   3.4992  154.215   6.5706  168.585   9.3945  140.454   9.1933  171.469   4.7873  156.487   5.1333 14.98189 7.019176 
1 1 1   -5    4   11 o  245.503   3.9613  345.462   11.130  308.847   17.315  371.242   14.529  231.801   6.5270  254.376   4.9908 -22.57457 8.216388 
1 1 1   -5    4   12 o  106.387   7.1256   65.473   8.6256   71.205   16.718   63.394   10.069  109.474   13.640  104.437   8.4983 5.036926 16.07044 
1 1 1   -5    4   13 o  220.994   4.8433  280.514   12.250  257.311   21.372  291.866   14.949  210.735   8.8614  225.239   5.7992 -14.50346 10.59035 
1 1 1   -5    4   14 o  177.146   5.0487  180.544   10.235  156.942   17.055  193.830   12.796  163.919   9.1276  183.320   6.0991 -19.40154 10.97780 
1 1 1   -5    4   15 o  113.973   8.9764   76.635   11.614   45.939   83.924   77.235   11.727   86.523   39.228  114.400   9.0302 -27.87656 40.25362 
1 1 1   -5    4   16 o   78.208   10.750   37.460   9.3671   36.303   16.914   37.972   11.250   71.867   19.889   77.552   13.145 -5.685081 23.84060 
1 1 1   -5    4   17 o   29.376   13.660  -6.5736   11.105 -11.3802   19.517  -4.2726   13.503   37.111   17.526   33.810   15.484 3.300724 23.38567 
1 1 1   -5    4   18 o   34.385   15.476   0.0139   12.788   0.0139   12.788   0.0000   0.0000   34.385   15.476  ?   ?  0.000000 15.47592 
1 1 1   -5    4   19 o   45.432   15.374   15.620   9.5091   41.413   13.923  -6.9298   13.018   72.545   17.057   30.052   14.229 42.49303 22.21240 
1 1 1   -5    4   20 o   22.836   11.535 -34.7920   14.464 -34.7920   14.464   0.0000   0.0000   22.836   11.535  ?   ?  0.000000 11.53550 
1 1 1   -5    5    1 o  641.927   14.112  2376.86  103.671  2376.86  103.671   0.0000   0.0000  641.927   14.112  ?   ?  0.000000 14.11157 
1 1 1   -5    5    2 o  214.101   3.4714  262.434   8.5059  261.768   8.5401  344.930   95.094  213.829   3.4898  237.006   36.208 -23.17677 36.37544 
1 1 1   -5    5    3 o  254.788   4.9898  371.857   14.550  563.923  123.864  369.170   14.651  303.911   36.333  253.863   5.0429 50.04785 36.68092 
1 1 1   -5    5    4 o  229.390   3.9447  301.306   10.356  301.306   10.356   0.0000   0.0000  229.390   3.9447  ?   ?  0.000000 3.944748 
1 1 1   -5    5    5 o  374.056   5.4385  801.745   23.282  783.135   32.656  820.983   33.201  369.433   7.7239  378.262   7.6695 -8.829102 10.88480 
1 1 1   -5    5    6 o  310.797   4.1338  553.227   14.703  579.400   20.841  527.288   20.747  317.935   5.7276  303.277   5.9775 14.65747 8.278700 
1 1 1   -5    5    7 o  235.059   3.1733  316.363   8.5366  333.446   11.579  296.022   12.635  241.266   4.1935  227.283   4.8576 13.98347 6.417257 
1 1 1   -5    5    8 o  147.999   4.2354  125.503   7.1739  125.299   7.1970  157.184   89.583  147.877   4.2526  151.904   46.858 -4.027023 47.05053 
1 1 1   -5    5    9 o   96.737   8.2607   54.254   9.0578   51.136   76.744   54.298   9.1215  104.742   42.017   96.768   8.3173 7.974174 42.83228 
1 1 1   -5    5   10 o  157.833   4.2375  142.814   7.6544  104.600   12.497  165.761   9.6835  134.496   8.1572  169.981   4.9778 -35.48503 9.556034 
1 1 1   -5    5   11 o  143.998   4.7805  118.992   7.8782  100.927   14.708  126.260   9.3294  131.662   9.8321  148.263   5.4983 -16.60057 11.26505 
1 1 1   -5    5   12 o  112.363   6.9197   73.046   8.8550   43.615   20.026   80.199   9.8726   82.977   21.054  117.672   7.3681 -34.69485 22.30616 
1 1 1   -5    5   13 o   33.823   14.275   1.1915   9.4705 -38.1174   19.343   13.585   10.861   31.217   15.365   48.673   16.431 -17.45622 22.49587 
1 1 1   -5    5   14 o  ?   ?  -98.8663   18.284 -101.3567   18.502   5.0221  119.502  ?   ?    87.977   42.062 0.000000 42.06199 
1 1 1   -5    5   15 o   51.469   14.856   17.000   9.2374   9.3503   16.275   20.635   11.220   47.112   19.187   56.193   16.417 -9.080540 25.25175 
1 1 1   -5    5   16 o   24.965   11.979 -11.8920   9.8864 -52.7654   19.970   1.3773   11.379   27.479   13.840   35.068   15.236 -7.589006 20.58344 
1 1 1   -5    5   17 o   34.843   14.141   5.5849   8.8021 -23.0991   13.128   29.009   11.864   25.273   12.481   63.218   16.295 -37.94529 20.52545 
1 1 1   -5    5   18 o   32.918   14.154   3.6571   9.6170 -23.6048   13.957   28.299   13.270   25.555   12.666   58.577   18.029 -33.02139 22.03293 
1 1 1   -5    5   19 o   20.405   10.442 -55.5881   15.090 -55.5881   15.090   0.0000   0.0000   20.405   10.442  ?   ?  0.000000 10.44214 
1 1 1   -5    6    1 o  469.328   10.274  1265.65   55.181  1265.65   55.181   0.0000   0.0000  469.328   10.274  ?   ?  0.000000 10.27350 
1 1 1   -5    6    2 o  235.350   3.6712  317.129   9.8883  301.631   97.861  317.289   9.9391  219.515   40.444  235.409   3.6892 -15.89433 40.61160 
1 1 1   -5    6    3 o  127.210   1.4809   92.608   2.1559  104.875   3.5560   85.479   2.7110  135.364   2.2954  122.211   1.9383 13.15304 3.004347 
1 1 1   -5    6    4 o  216.551   2.3028  268.408   5.7070  292.306   8.1367  245.267   8.0067  225.961   3.1464  206.975   3.3802 18.98578 4.617936 
1 1 1   -5    6    5 o  153.907   43.511  153.808   80.050   0.0000   0.0000  153.808   80.050  ?   ?   153.907   43.511 0.000000 43.51080 
1 1 1   -5    6    6 o   29.832   11.740   2.9219   5.8811  -2.6489   9.1553   6.8356   7.6738   30.488   13.445   37.840   13.732 -7.351995 19.21770 
1 1 1   -5    6    7 o  269.050   3.9173  414.693   12.062  422.301   17.836  408.282   16.374  271.330   5.7439  266.830   5.3619 4.500031 7.857644 
1 1 1   -5    6    8 o  302.028   6.1193  523.708   21.152  531.475  138.736  523.523   21.402  279.280   44.930  301.963   6.1930 -22.68295 45.35459 
1 1 1   -5    6    9 f  158.410   3.7878  143.807   6.8671  133.018   14.238  147.078   7.8391  151.714   8.2311  160.169   4.2765 -8.454391 9.275772 
1 1 1   -5    6   10 o  234.818   4.0022  316.148   10.755  291.863   17.700  330.363   13.542  225.187   6.8682  239.917   4.9321 -14.72920 8.455627 
1 1 1   -5    6   11 o  122.796   5.8617   86.731   8.2377 -12.6018   19.615  108.003   9.0770   40.299   18.531  137.038   5.7877 -96.73927 19.41366 
1 1 1   -5    6   12 o  201.650   4.5482  233.592   10.496  194.387   19.239  250.207   12.524  182.622   9.2350  208.564   5.2471 -25.94156 10.62156 
1 1 1   -5    6   13 o  127.232   11.449   96.402   16.493   97.431   16.599   16.378  146.399  127.909   11.460   95.267   45.812 32.64234 47.22333 
1 1 1   -5    6   14 o   92.422   11.246   51.805   11.650   20.681   82.610   52.437   11.768   77.488   36.428   92.970   11.292 -15.48162 38.13774 
1 1 1   -5    6   15 o   21.002   10.453 -22.9669   9.9076 -18.6158   18.142 -24.8160   11.827   33.846   16.236   23.525   11.659 10.32084 19.98894 
1 1 1   -5    6   16 o   62.659   15.073   27.323   10.677  111.658   20.649  -3.4562   12.474  129.345   14.182   32.565   14.902 96.77961 20.57163 
1 1 1   -5    6   17 o   76.822   15.415   43.038   13.082 -17.9240   81.735   44.641   13.252   50.247   25.591   78.379   15.323 -28.13136 29.82775 
1 1 1   -5    6   18 o   46.675   24.196 -22.1653  135.462   0.0000   0.0000 -22.1653  135.462  ?   ?    46.675   24.196 0.000000 24.19596 
1 1 1   -5    7    1 o  108.271   2.6406   67.099   3.2720   66.911   3.2762  140.179   64.546  108.119   2.6477  149.405   37.738 -41.28642 37.83092 
1 1 1   -5    7    2 o  391.607   5.5446  878.739   24.850  945.125   35.845  817.315   34.480  405.871   7.7169  377.397   7.9830 28.47440 11.10313 
1 1 1   -5    7    3 o  401.214   5.6355  922.556   25.876  998.297   37.453  853.379   35.793  417.055   7.8468  385.558   8.1117 31.49695 11.28588 
1 1 1   -5    7    4 o  184.518   2.0346  194.870   4.2965  222.421   8.3922  185.083   5.0017  197.078   3.7208  179.816   2.4305 17.26180 4.444298 
1 1 1   -5    7    5 o  218.893   2.9672  274.334   7.4333  232.957   10.804  311.523   10.243  201.625   4.6822  233.213   3.8377 -31.58809 6.053971 
1 1 1   -5    7    6 o  176.323   3.4063  178.061   6.8736   0.0000   0.0000  178.061   6.8736  ?   ?   176.323   3.4063 0.000000 3.406271 
1 1 1   -5    7    7 o  209.105   5.5535  250.897   13.290  250.602   13.346  286.199  145.965  208.979   5.5800  189.883   60.009 19.09581 60.26756 
1 1 1   -5    7    8 o  116.920   5.3804   78.463   7.1995   67.245   12.744   83.721   8.7252  107.287   10.515  120.537   6.3473 -13.25052 12.28183 
1 1 1   -5    7    9 o  155.198   5.2401  138.300   9.3073  115.503   15.068  152.363   11.835  141.000   9.3916  162.768   6.3533 -21.76782 11.33871 
1 1 1   -5    7   10 o  165.762   5.4600  157.935   10.358  205.675   19.397  138.891   12.251  188.444   8.9941  155.241   6.8955 33.20287 11.33322 
1 1 1   -5    7   11 o  213.530   4.6043  261.938   11.252  212.683   20.280  283.843   13.524  191.265   9.2648  222.133   5.3199 -30.86763 10.68354 
1 1 1   -5    7   12 o   58.967   15.408   21.811   10.513   12.197   17.439   27.299   13.176   51.808   20.267   65.518   17.312 -13.71041 26.65492 
1 1 1   -5    7   13 o   27.767   13.522 -22.2202   13.814   2.9807   85.867 -22.8899   13.997   76.363   36.267   27.814   13.559 48.54916 38.71910 
1 1 1   -5    7   14 o   22.631   11.224 -23.8346   11.025 -28.1292   17.524 -21.0209   14.185   30.381   14.888   28.230   13.737 2.151525 20.25723 
1 1 1   -5    7   15 o   34.371   15.578  -2.1946   13.220   7.6635   77.833  -2.4875   13.415   59.972   29.755   34.430   15.638 25.54229 33.61460 
1 1 1   -5    7   16 o   34.708   15.652   0.6374   13.159 -38.4587   76.056   1.8438   13.360   49.267   25.052   35.613   15.939 13.65417 29.69269 
1 1 1   -5    7   17 o   80.543   15.669   49.758   13.924 -30.5760   76.580   52.504   14.160   44.917   23.025   83.064   15.464 -38.14724 27.73578 
1 1 1   -5    8    1 o   95.161   3.4129   51.847   3.7169   36.799   51.397   51.926   3.7267   91.289   35.044   95.233   3.4193 -3.944466 35.21043 
1 1 1   -5    8    2 o  223.148   2.6035  285.043   6.6488  374.194   12.334  248.529   7.8938  255.600   4.2166  208.343   3.3106 47.25677 5.360962 
1 1 1   -5    8    3 o  426.575   6.4050  1043.82   31.269  1089.69   44.852  1000.46   43.615  435.324   9.0028  417.089   9.1371 18.23495 12.82719 
1 1 1   -5    8    4 o  303.362   4.3495  527.299   15.101  531.225   22.113  523.869   20.672  304.264   6.3502  302.198   5.9771 2.066071 8.720759 
1 1 1   -5    8    5 o  197.852   5.8406  224.611   13.225  224.611   13.225   0.0000   0.0000  197.852   5.8406  ?   ?  0.000000 5.840560 
1 1 1   -5    8    6 o  216.248   5.9306  268.467   14.677  267.847   14.736  345.754  164.491  215.995   5.9614  204.004   63.589 11.99042 63.86800 
1 1 1   -5    8    7 o  134.314   7.1185  104.082   10.903   0.0000   0.0000  104.082   10.903  ?   ?   134.314   7.1185 0.000000 7.118504 
1 1 1   -5    8    8 o   56.085   15.242   19.143   10.039 -35.6825   15.414   59.528   13.230   26.785   13.281  100.475   11.726 -73.69045 17.71670 
1 1 1   -5    8    9 o  224.199   4.9629  288.713   12.734  221.654   23.102  317.980   15.262  194.948   10.392  235.154   5.6710 -40.20604 11.83867 
1 1 1   -5    8   10 o  166.876   6.0792  160.458   11.610  256.483   21.951  123.162   13.680  210.074   9.1303  145.557   8.2461 64.51692 12.30292 
1 1 1   -5    8   11 o   37.956   15.384   4.3951   10.404 -28.7675   16.277   27.303   13.529   29.542   14.449   65.484   17.651 -35.94117 22.81121 
1 1 1   -5    8   12 o  168.953   7.5258  166.452   14.552  -6.6056  105.808  169.788   14.691   79.533   38.420  170.639   7.5229 -91.10616 39.14962 
1 1 1   -5    8   13 o   27.963   13.669 -23.4214   14.508  -0.8458   94.351 -23.9681   14.682   70.187   34.424   28.032   13.713 42.15508 37.05529 
1 1 1   -5    8   14 o   22.523   11.427 -49.2489   15.210 -26.3174   81.230 -50.0821   15.483   57.840   28.961   22.712   11.524 35.12782 31.16953 
1 1 1   -5    8   15 o   33.873   15.695  -3.6211   14.461 -17.1894   78.069  -3.1391   14.715   51.773   26.226   34.357   15.888 17.41570 30.66359 
1 1 1   -5    8   16 o   27.938   13.679 -16.6224   14.703 -41.1298   77.702 -15.7123   14.974   44.893   23.024   28.494   13.920 16.39891 26.90518 
1 1 1   -5    8   17 f   42.454   22.080 -65.3985  155.988   0.0000   0.0000 -65.3985  155.988  ?   ?    42.454   22.080 0.000000 22.07958 
1 1 1   -5    9    1 o  260.271   3.4967  387.911   10.416  404.960   16.056  375.524   13.686  265.807   5.2781  256.010   4.6711 9.797516 7.048205 
1 1 1   -5    9    2 o  351.526   6.8436  709.285   27.532   0.0000   0.0000  709.285   27.532  ?   ?   351.526   6.8436 0.000000 6.843619 
1 1 1   -5    9    3 o  237.861   3.6156  324.070   9.8424  261.787   14.820  373.215   13.165  213.597   6.0627  255.192   4.5076 -41.59464 7.554790 
1 1 1   -5    9    4 o  220.699   3.7032  279.045   9.3535  232.811   14.952  308.773   11.989  201.345   6.4885  232.092   4.5137 -30.74669 7.904104 
1 1 1   -5    9    5 o  129.157   5.5782   95.746   8.2454   83.079   13.545  103.203   10.393  119.507   9.9950  133.823   6.8084 -14.31559 12.09356 
1 1 1   -5    9    6 o  168.878   6.0670  163.873   11.726  186.810  103.366  163.574   11.802  156.000   50.626  168.719   6.1122 -12.71887 50.99342 
1 1 1   -5    9    7 o   23.772   11.658 -21.1549   10.811   20.429   18.912 -41.3403   13.176   61.059   21.628   22.214   11.195 38.84548 24.35358 
1 1 1   -5    9    8 o  291.416   6.2764  488.975   20.933  417.088  155.194  490.307   21.126  207.887   61.150  291.798   6.3260 -83.91150 61.47596 
1 1 1   -5    9    9 o  111.688   10.954   73.681   13.821  134.655  108.957   72.684   13.933  122.949   49.802  110.867   11.132 12.08171 51.03078 
1 1 1   -5    9   10 o   88.355   12.750   47.299   12.519   96.641  110.229   46.654   12.601  105.657   46.619   87.666   12.949 17.99028 48.38388 
1 1 1   -5    9   11 o   81.629   39.332   6.5245  109.196   0.0000   0.0000   6.5245  109.196  ?   ?    81.629   39.332 0.000000 39.33168 
1 1 1   -5    9   12 o   26.579   13.096 -26.5015   14.168 -40.2696  107.413 -26.2577   14.293   68.244   34.037   26.823   13.204 41.42090 36.50858 
1 1 1   -5    9   13 o   32.441   15.213  -8.7873   14.255 -40.4689   99.517  -8.1237   14.403   59.449   30.057   32.921   15.391 26.52838 33.76838 
1 1 1   -5    9   14 o   91.315   13.490   56.651   13.673 -18.6056   92.370   58.337   13.825   53.189   27.100   92.756   13.413 -39.56782 30.23765 
1 1 1   -5    9   15 o   28.420   13.712 -11.1489   13.374 -44.1627   90.892 -10.4183   13.521   46.013   23.658   28.855   13.887 17.15823 27.43329 
1 1 1   -5    9   16 o   42.664   22.197 -83.0699  168.081   0.0000   0.0000 -83.0699  168.081  ?   ?    42.664   22.197 0.000000 22.19748 
1 1 1   -5   10    1 o   80.711   8.9249   37.942   8.1060   45.540   63.761   37.817   8.1723   99.039   38.751   80.563   9.0184 18.47624 39.78679 
1 1 1   -5   10    2 o  354.391   46.719  852.145  184.864  852.145  184.864   0.0000   0.0000  354.391   46.719  ?   ?  0.000000 46.71858 
1 1 1   -5   10    3 o  113.755   6.8715   74.634   8.9039  162.196   85.564   73.675   8.9525  151.895   45.583  113.009   6.9558 38.88607 46.11054 
1 1 1   -5   10    5 o  280.322   5.7342  451.422   18.396  410.490  136.004  452.185   18.567  229.701   52.836  280.550   5.7827 -50.84879 53.15198 
1 1 1   -5   10    6 o  137.696   7.7674  109.748   12.190   48.057  103.269  110.619   12.276  106.103   46.000  138.238   7.7914 -32.13555 46.65488 
1 1 1   -5   10    7 f   57.701   18.990   19.677   14.526   24.350   93.062   19.561   14.706   94.956   42.314   57.654   19.114 37.30250 46.43133 
1 1 1   -5   10    8 o   51.104   18.135   14.390   13.302   76.270  103.603   13.353   13.413  105.728   45.956   50.112   18.159 55.61615 49.41345 
1 1 1   -5   10    9 o  153.280   7.7818  136.904   13.606   61.684  109.973  138.073   13.712   96.994   44.333  153.925   7.8092 -56.93073 45.01506 
1 1 1   -5   10   10 o   71.098   35.160 -70.0706  105.426   0.0000   0.0000 -70.0706  105.426  ?   ?    71.098   35.160 0.000000 35.16037 
1 1 1   -5   10   11 o  101.328   10.682   62.655   12.200   79.437  111.447   62.452   12.274   80.183   38.900  101.109   10.773 -20.92580 40.36411 
1 1 1   -5   10   12 o   58.641   17.765   24.933   12.951   64.527  103.812   24.307   13.053   67.753   33.739   57.858   17.893 9.894638 38.19009 
1 1 1   -5   10   13 o   27.851   13.520 -15.7202   13.523   13.705   86.932 -16.4499   13.690   54.937   27.812   27.803   13.522 27.13344 30.92482 
1 1 1   -5   10   14 o   47.830   16.623   18.640   11.137   32.920   89.426   18.415   11.224   49.520   25.347   47.521   16.678 1.999023 30.34224 
1 1 1   -5   10   15 o   44.205   23.015   87.786  215.425   0.0000   0.0000   87.786  215.425  ?   ?    44.205   23.015 0.000000 23.01527 
1 1 1   -5   11    1 o  204.830   4.2601  240.464   9.9866  190.443  102.129  240.947   10.035  162.318   50.025  205.034   4.2764 -42.71581 50.20776 
1 1 1   -5   11    2 o  299.211   6.1751  514.231   21.146  526.924  145.260  513.956   21.373  271.878   48.462  299.119   6.2435 -27.24103 48.86229 
1 1 1   -5   11    3 o  178.473   4.6653  182.713   9.5290  236.901  106.641  182.277   9.5673  175.946   50.387  178.257   4.6897 -2.310760 50.60460 
1 1 1   -5   11    4 o  144.748   6.1482  120.477   10.185   0.0000   0.0000  120.477   10.185  ?   ?   144.748   6.1482 0.000000 6.148239 
1 1 1   -5   11    5 o  153.655   6.4827  135.958   11.400   61.097   98.648  136.971   11.477  107.152   45.681  154.223   6.5023 -47.07155 46.14134 
1 1 1   -5   11    6 o  138.661   6.5950  110.881   10.466  134.734  102.895  110.632   10.520  125.458   49.189  138.498   6.6372 -13.03960 49.63459 
1 1 1   -5   11    7 o   62.339   17.885   24.476   13.425 -43.2991   90.808   25.991   13.575   77.199   36.841   64.126   17.844 13.07285 40.93521 
1 1 1   -5   11    8 o   60.862   16.277   23.591   11.558   17.814   95.506   23.677   11.644   84.762   39.629   60.958   16.352 23.80452 42.87037 
1 1 1   -5   11    9 o   69.306   33.664 -27.5917   84.138 -36.1423  106.958 -13.7109  136.277   73.304   36.091   79.595   39.471 -6.290749 53.48388 
1 1 1   -5   11   10 o  131.177   7.2208  101.477   10.798   86.726  118.266  101.601   10.844   78.643   38.566  131.243   7.2476 -52.59982 39.24062 
1 1 1   -5   11   11 o   21.174   10.700 -37.5482   12.527   86.745   99.499 -39.5501   12.627   68.671   33.995   20.920   10.592 47.75062 35.60711 
1 1 1   -5   11   12 o   23.923   11.759 -17.9661   11.202   92.258   95.046 -19.5189   11.281   59.973   30.204   23.532   11.612 36.44134 32.35909 
1 1 1   -5   11   13 o   19.064   9.6255 -27.6644   10.002 -28.3034   93.227 -27.6570   10.060   46.474   23.898   19.150   9.6669 27.32401 25.77942 
1 1 1   -5   11   14 o   43.950   22.866   67.095  177.999   0.0000   0.0000   67.095  177.999  ?   ?    43.950   22.866 0.000000 22.86619 
1 1 1   -5   12    1 o   91.409   9.7195   48.837   10.012   41.963   83.877   48.937   10.084  101.970   42.729   91.491   9.7822 10.47886 43.83423 
1 1 1   -5   12    2 o  226.737   5.2117  295.175   13.524  271.465  117.299  295.495   13.615  183.429   52.937  226.855   5.2439 -43.42534 53.19593 
1 1 1   -5   12    3 o  145.177   72.860  179.624  528.593   0.0000   0.0000  179.624  528.593  ?   ?   145.177   72.860 0.000000 72.85963 
1 1 1   -5   12    4 o   23.620   11.530 -18.4671   10.214   65.795   86.993 -19.6449   10.285  104.447   43.620   23.311   11.419 81.13508 45.09043 
1 1 1   -5   12    5 o  107.328   8.8750   67.399   10.804  122.512  100.837   66.759   10.866  118.548   47.948  106.787   8.9743 11.76043 48.78093 
1 1 1   -5   12    6 o   72.934   12.099   32.297   9.7451   87.720   93.538   31.689   9.7984  102.846   44.179   72.160   12.306 30.68530 45.86110 
1 1 1   -5   12    7 o   64.185   15.216   26.257   11.007   37.578   95.032   26.103   11.082   85.302   39.764   63.956   15.338 21.34599 42.61938 
1 1 1   -5   12    8 o   35.791   15.295   1.8005   11.108   79.043  104.003   0.9092   11.172   84.793   40.167   35.182   15.191 49.61115 42.94372 
1 1 1   -5   12    9 o   24.771   12.205 -22.8186   12.307 -27.1467   91.844 -22.7395   12.419   63.021   31.439   24.961   12.291 38.06026 33.75644 
1 1 1   -5   12   10 o   39.632   16.774   6.3041   13.138 -28.7237   79.416   7.2896   13.321   55.182   27.768   40.521   17.006 14.66071 32.56179 
1 1 1   -5   12   11 o   98.581   8.6237   60.282   9.6315   4.5627   82.470   61.053   9.6978   52.386   26.582   99.209   8.6272 -46.82269 27.94664 
1 1 1   -5   12   12 o   29.660   13.282   0.7782   9.2894 -27.1128   83.259   1.1297   9.3477   45.361   23.299   29.982   13.382 15.37896 26.86812 
1 1 1   -5   12   13 o   25.689   12.280  -6.4629   10.177 -19.9627   83.874  -6.2612   10.253   41.445   21.375   25.875   12.357 15.56937 24.69010 
1 1 1   -5   13    1 o  119.148   6.7857   82.037   9.2147  105.229   95.322   81.818   9.2581  120.732   47.342  118.982   6.8275 1.750206 47.83158 
1 1 1   -5   13    2 o  147.865   69.847  341.724  310.373   0.0000   0.0000  341.724  310.373  ?   ?   147.865   69.847 0.000000 69.84723 
1 1 1   -5   13    3 o  134.243   6.6637  104.028   10.238  133.341   99.930  103.717   10.292  122.629   48.349  133.865   6.7394 -11.23586 48.81665 
1 1 1   -5   13    4 o   40.965   15.328   8.0870   9.6857   49.056   89.683   7.6035   9.7426   93.637   41.645   40.477   15.324 53.15998 44.37521 
1 1 1   -5   13    5 o  103.643   8.8554   63.351   10.403   52.028   92.455   63.496   10.470   89.593   40.832  103.746   8.9040 -14.15309 41.79201 
1 1 1   -5   13    6 o  113.366   7.5865   75.501   9.7860   69.029  102.874   75.560   9.8306   86.655   40.709  113.398   7.6191 -26.74319 41.41621 
1 1 1   -5   13    7 o   21.482   10.748 -28.3757   11.095   16.996   96.900 -28.9784   11.169   71.652   35.090   21.443   10.737 50.20927 36.69550 
1 1 1   -5   13    8 o   24.283   12.048 -26.1986   12.762 -28.9329   89.436 -26.1418   12.894   59.935   30.064   24.484   12.141 35.45089 32.42327 
1 1 1   -5   13    9 o   36.928   16.123   3.4259   12.873   10.184   86.849   3.2741   13.017   57.182   28.808   36.958   16.172 20.22403 33.03642 
1 1 1   -5   13   10 o   66.185   10.851   28.813   7.9341   5.6185   91.666   28.988   7.9639   51.265   26.194   66.384   10.858 -15.11856 28.35540 
1 1 1   -5   13   11 o   22.016   10.838 -14.9001   9.6377 -26.7501   82.895 -14.7377   9.7035   44.480   22.860   22.169   10.907 22.31070 25.32874 
1 1 1   -5   13   12 o   24.147   11.765 -10.7940   10.498 -75.0909   81.035  -9.6964   10.588   38.862   20.079   24.682   11.978 14.17981 23.38032 
1 1 1   -5   14    2 o   55.072   15.492   18.963   10.175 -16.2045   87.136   19.449   10.245   78.627   37.101   55.733   15.499 22.89411 40.20800 
1 1 1   -5   14    3 o  152.957   5.6531  135.196   9.8959   58.949   97.155  135.995   9.9476   91.039   41.633  153.405   5.6660 -62.36672 42.01670 
1 1 1   -5   14    4 o   97.370   9.4647   56.566   10.414   20.180  108.597   56.904   10.462   80.566   38.920   97.656   9.4803 -17.09075 40.05793 
1 1 1   -5   14    5 o   68.290   14.372   30.167   10.877 -10.0908   99.312   30.655   10.943   70.349   34.664   68.867   14.350 1.482323 37.51659 
1 1 1   -5   14    6 o   72.363   16.135   35.643   13.022   43.772   95.043   35.488   13.146   70.084   34.410   72.069   16.318 -1.985176 38.08251 
1 1 1   -5   14    7 o   33.599   15.745  -8.0455   15.226 -36.7567   86.503  -7.1276   15.467   56.127   28.335   34.270   15.997 21.85651 32.53881 
1 1 1   -5   14    8 o   23.147   11.431 -19.6140   11.004   18.531   87.361 -20.2289   11.092   55.340   28.001   23.083   11.413 32.25784 30.23762 
1 1 1   -5   14    9 o   65.012   13.893   30.446   10.023 -61.5671   93.341   31.520   10.082   46.604   23.963   66.347   13.730 -19.74263 27.61749 
1 1 1   -5   14   10 f   57.453   14.097   25.177   9.1999  104.038   97.284   24.465   9.2413   48.858   25.098   56.363   14.303 -7.504684 28.88773 
1 1 1   -5   14   11 o   26.071   12.385  -4.6625   10.023 -58.9856   90.652  -3.9903   10.085   39.116   20.263   26.473   12.531 12.64281 23.82449 
1 1 1   -5   15    1 o   72.148   13.636   32.524   10.847  -7.7123   98.400   33.019   10.913   77.710   37.416   72.717   13.614 4.992912 39.81627 
1 1 1   -5   15    2 o   28.931   13.626 -10.6739   11.656   17.563   97.337 -11.0847   11.741   77.453   37.273   28.868   13.621 48.58569 39.68357 
1 1 1   -5   15    3 o   93.318   11.932   53.933   12.452   37.353   95.328   54.221   12.559   75.322   36.406   93.524   12.012 -18.20141 38.33611 
1 1 1   -5   15    4 o   23.648   11.864 -36.1327   13.962   16.441   89.580 -37.4417   14.135   67.315   33.121   23.593   11.851 43.72191 35.17709 
1 1 1   -5   15    5 o   31.261   14.673  -8.5887   13.312  -6.4690   87.118  -8.6393   13.471   60.074   30.067   31.439   14.757 28.63538 33.49331 
1 1 1   -5   15    6 o   80.516   8.9606   40.101   8.1168   0.0000   0.0000   40.101   8.1168  ?   ?    80.516   8.9606 0.000000 8.960576 
1 1 1   -5   15    7 o   31.065   13.298   2.8280   8.4223   38.363   93.946   2.5401   8.4563   54.058   27.522   30.843   13.267 23.21459 30.55340 
1 1 1   -5   15    8 o   19.677   9.9030 -25.7579   10.119   0.5849   89.374 -26.1000   10.184   47.484   24.376   19.690   9.9124 27.79476 26.31476 
1 1 1   -5   15    9 o   44.490   15.133   16.303   9.2135  124.871  101.639   15.403   9.2516   47.780   24.590   43.303   15.145 4.477585 28.87969 
1 1 1   -5   15   10 o   20.945   10.379 -14.8035   9.3619 -31.4830   99.396 -14.6542   9.4037   39.015   20.238   21.052   10.427 17.96302 22.76603 
1 1 1   -5   16    2 o   58.678   14.667   23.021   9.8225   91.171   86.922   22.140   9.8858   77.183   36.608   57.413   14.912 19.76992 39.52859 
1 1 1   -5   16    3 o   93.918   7.6743   52.890   8.1767   7.3298   80.637   53.364   8.2190   61.124   30.320   94.337   7.6794 -33.21293 31.27727 
1 1 1   -5   16    4 o   30.145   13.273   0.2549   8.8884 -34.1055   79.566   0.6891   8.9444   53.613   27.079   30.576   13.392 23.03735 30.20917 
1 1 1   -5   16    5 o   35.094   14.658   5.3895   9.8260   0.0000   0.0000   5.3895   9.8260  ?   ?    35.094   14.658 0.000000 14.65847 
1 1 1   -5   16    6 f   30.469   13.796  -0.4760   10.341 -40.6568   87.695   0.0905   10.413   47.448   24.344   30.926   13.938 16.52228 28.05136 
1 1 1   -5   16    7 o   89.102   8.3450   50.220   8.4105   61.898   97.086   50.132   8.4422   48.399   24.876   88.979   8.3894 -40.57909 26.25217 
1 1 1   -5   16    8 o   41.850   14.092   14.101   7.9889   91.111   99.917   13.606   8.0146   44.838   23.134   41.133   14.113 3.705292 27.09874 
1 1 1   -5   16    9 o   46.307   15.099   19.512   9.1909 -33.6138   96.195   20.002   9.2332   37.612   19.520   46.907   15.121 -9.294861 24.69154 
1 1 1   -5   17    1 o   20.215   10.102 -23.6060   9.6705   14.480   78.465 -24.1934   9.7448   61.485   30.393   20.171   10.090 41.31325 32.02369 
1 1 1   -5   17    2 o   73.189   10.967   34.198   8.9033   76.629   92.304   33.800   8.9451   64.564   32.096   72.659   11.110 -8.094940 33.96465 
1 1 1   -5   17    3 o   26.646   12.607  -7.8546   10.184   22.430   80.551  -8.3465   10.266   55.830   28.077   26.525   12.581 29.30464 30.76656 
1 1 1   -5   17    5 o   22.338   10.921 -12.9524   9.2695 -19.3666   87.260 -12.8792   9.3223   46.565   23.914   22.447   10.970 24.11749 26.31040 
1 1 1   -5   17    6 o   89.872   7.8961   50.979   8.0391  -4.2481   96.533   51.364   8.0671   43.925   22.666   90.216   7.8927 -46.29120 24.00050 
1 1 1   -5   17    7 o   33.507   13.983   7.6460   8.9291   44.907  101.837   7.3574   8.9636   41.488   21.491   33.247   13.952 8.240219 25.62241 
1 1 1   -5   17    8 o   19.720   9.9417 -22.9447   10.447 -36.1819  102.311 -22.8052   10.502   36.194   18.809   19.818   9.9882 16.37599 21.29695 
1 1 1   -5   18    1 o   33.209   13.963   3.9522   9.0070   40.284   77.368   3.4531   9.0687   58.039   28.938   32.820   13.916 25.21902 32.11029 
1 1 1   -5   18    2 o   46.228   15.352   15.769   9.4848 -56.5387   77.695   16.863   9.5563   47.477   24.247   47.650   15.386 -0.1728287 28.71646 
1 1 1   -5   18    4 o   18.510   9.4313 -38.0275   11.201 -85.9802   86.353 -37.2069   11.296   41.821   21.575   18.774   9.5571 23.04667 23.59662 
1 1 1   -5   18    5 o   22.672   11.211 -15.8952   10.714 -77.9741   93.471 -15.0687   10.785   39.683   20.557   23.027   11.361 16.65603 23.48717 
1 1 1   -5   19    1 o   23.231   11.218 -10.1121   9.0029   15.422   78.699 -10.4507   9.0624   49.422   25.165   23.174   11.207 26.24733 27.54733 
1 1 1   -4  -23    1 o   90.785   4.0265   47.395   4.1835   56.553   6.5778   41.174   5.4212   98.733   5.8473   84.232   5.6565 14.50094 8.135557 
1 1 1   -4  -23    2 o  134.791   1.6232  104.045   2.5039  143.355   7.4886   99.097   2.6568  157.888   4.1443  131.538   1.7649 26.35023 4.504444 
1 1 1   -4  -23    3 o   72.488   6.3047   30.619   5.1782 -17.3186   50.762   31.123   5.2054   62.432   29.089   73.091   6.2839 -10.65959 29.75997 
1 1 1   -4  -23    4 o   44.116   8.6726   11.735   4.2226 -10.2548   7.2535   23.007   5.1933   21.261   10.217   62.537   7.3996 -41.27621 12.61513 
1 1 1   -4  -23    5 o   64.134   10.660   24.817   7.5499   24.827   7.5969   24.053   67.980   64.125   10.731   81.091   36.148 -16.96579 37.70743 
1 1 1   -4  -22    1 o   50.133   7.3490   14.869   4.0913  -4.1865   6.8511   25.431   5.1006   24.261   11.080   65.940   6.8593 -41.67883 13.03113 
1 1 1   -4  -22    2 o  133.927   3.7107  102.968   5.6875  103.037   5.7034   90.602   76.172  133.971   3.7199  105.342   41.996 28.62871 42.16082 
1 1 1   -4  -22    3 o   66.623   5.3773   25.727   4.0651   31.270   7.4500   23.378   4.8509   72.700   9.1572   63.234   6.8105 9.466713 11.41221 
1 1 1   -4  -22    4 o  207.901   2.2999  247.617   5.4722  283.655   9.0428  226.796   6.8736  222.338   3.5538  198.885   3.0198 23.45296 4.663544 
1 1 1   -4  -22    5 o  263.133   3.5104  397.244   10.571  366.992   15.369  424.407   14.564  252.486   5.3189  271.703   4.6836 -19.21608 7.087045 
1 1 1   -4  -22    6 o  119.406   2.4394   81.689   3.3335   81.655   6.5883   81.701   3.8647  119.163   4.8309  119.389   2.8285 -0.2259827 5.598071 
1 1 1   -4  -22    7 o  220.134   4.2603  278.356   10.733  278.356   10.733   0.0000   0.0000  220.134   4.2603  ?   ?  0.000000 4.260334 
1 1 1   -4  -22    8 o  119.461   1.7040   81.712   2.3297  108.653   7.4313   78.776   2.4533  137.470   4.7234  117.289   1.8277 20.18110 5.064699 
1 1 1   -4  -21    1 o   75.952   4.4719   33.252   3.8700   61.990   7.2549   21.822   4.5753  103.525   6.1510   61.142   6.6455 42.38277 9.055251 
1 1 1   -4  -21    2 o   14.708   7.3335 -12.8986   4.9692  -6.3957   7.8649 -17.2194   6.4110   24.957   11.568   16.474   8.2321 8.482660 14.19770 
1 1 1   -4  -21    3 o   12.457   6.3042 -15.4138   4.4421 -30.4341   7.1594  -6.0124   5.6642  ?   ?    20.221   9.5163 0.000000 9.516306 
1 1 1   -4  -21    4 o   61.874   5.8253   22.232   4.0765   21.750   6.3948   22.562   5.2908   60.456   9.5604   62.020   7.6140 -1.563320 12.22188 
1 1 1   -4  -21    5 o  171.340   3.2197  168.301   6.3136  168.301   6.3136   0.0000   0.0000  171.340   3.2197  ?   ?  0.000000 3.219734 
1 1 1   -4  -21    6 o  125.504   1.1703   90.155   1.6810   60.955   6.0159   92.628   1.7508  102.972   5.1048  127.213   1.2025 -24.24117 5.244536 
1 1 1   -4  -21    7 o   90.673   2.8461   47.113   2.9534   66.578   7.0075   42.909   3.2567  107.404   5.7216   86.512   3.2893 20.89243 6.599698 
1 1 1   -4  -21    8 o   42.565   8.0929   10.827   3.7982   4.5306   7.1421   13.310   4.4851   33.741   13.034   47.205   8.6196 -13.46347 15.62624 
1 1 1   -4  -21    9 o  145.985   1.0894  121.977   1.8201  113.270   6.4630  122.727   1.8969  140.486   4.0198  146.432   1.1319 -5.946091 4.176143 
1 1 1   -4  -21   10 f  135.891   2.0795  105.755   3.2341   67.206   6.8350  116.875   3.6710  107.918   5.5530  142.846   2.2455 -34.92871 5.989788 
1 1 1   -4  -20    1 o  167.096   1.4170  159.815   2.7098  133.895   4.0097  181.607   3.6765  152.913   2.2912  178.109   1.8037 -25.19638 2.915973 
1 1 1   -4  -20    2 o   76.085   2.9248   33.164   2.5468   41.180   5.4616   30.937   2.8790   84.460   5.6834   73.470   3.4240 10.98956 6.635107 
1 1 1   -4  -20    3 o  129.091   1.5321   95.388   2.2634   87.795   4.8276   97.528   2.5626  123.769   3.4082  130.525   1.7155 -6.756348 3.815551 
1 1 1   -4  -20    4 o   47.575   6.9591   13.307   3.6770   23.292   5.8595   6.8207   4.7226   62.971   8.3355   34.404   10.783 28.56621 13.62912 
1 1 1   -4  -20    5 o  156.707   0.9562  140.540   1.7149  169.650   7.1770  138.777   1.7660  172.025   3.6455  155.721   0.9909 16.30460 3.777741 
1 1 1   -4  -20    6 f   89.754   6.7519   46.654   6.8847   46.843   6.9057   15.827   88.299   89.935   6.7588   93.423   41.447 -3.487564 41.99442 
1 1 1   -4  -20    7 o  156.178   1.5720  139.626   2.8098  133.094   6.2707  141.267   3.1430  152.363   3.5962  157.086   1.7482 -4.723206 3.998589 
1 1 1   -4  -20    8 o  181.161   1.7506  187.889   3.6295  194.547   6.8354  185.274   4.2833  184.238   3.2418  179.879   2.0806 4.359390 3.852054 
1 1 1   -4  -20    9 o  195.033   2.1632  217.824   4.8284  157.627   7.2531  265.732   6.4705  165.779   3.8229  215.378   2.6250 -49.59898 4.637390 
1 1 1   -4  -20   10 o  149.700   4.2895  128.622   7.3489  128.622   7.3489   0.0000   0.0000  149.700   4.2895  ?   ?  0.000000 4.289457 
1 1 1   -4  -20   11 o   56.732   4.8055   18.620   3.0907   5.7539   7.9465   20.914   3.3549   36.427   13.828   60.133   4.9180 -23.70546 14.67628 
1 1 1   -4  -20   12 o  138.638   1.3211  110.019   2.0961   71.089   7.3513  113.464   2.1869  110.972   5.8085  140.790   1.3572 -29.81793 5.964977 
1 1 1   -4  -19    1 o  244.770   2.9580  343.103   8.2862  364.911   12.454  325.780   11.100  252.318   4.3128  238.428   4.0677 13.89000 5.928497 
1 1 1   -4  -19    2 o  231.414   2.7041  306.641   7.1616  309.280   10.832  304.592   9.5454  232.312   4.0743  230.580   3.6172 1.731567 5.448334 
1 1 1   -4  -19    3 o   38.596   8.3746   8.9075   3.5928   28.924   6.1542  -1.4415   4.4252   70.485   7.7576   21.055   9.3128 49.43050 12.12057 
1 1 1   -4  -19    4 o  242.159   2.7138  335.790   7.5210  388.436   12.246  303.908   9.5299  260.336   4.1103  230.315   3.6155 30.02069 5.474133 
1 1 1   -4  -19    5 o  187.008   3.6425  200.380   7.7958  200.380   7.7958   0.0000   0.0000  187.008   3.6425  ?   ?  0.000000 3.642544 
1 1 1   -4  -19    6 o  233.027   2.4536  310.925   6.5435  332.783   10.904  298.622   8.1803  240.957   3.9540  228.325   3.1305 12.63232 5.043273 
1 1 1   -4  -19    7 o   88.080   39.263  -1.6220   80.190   0.0000   0.0000  -1.6220   80.190  ?   ?    88.080   39.263 0.000000 39.26252 
1 1 1   -4  -19    8 o   91.746   3.8923   48.256   4.0869  -3.7890   46.864   48.655   4.1025   68.691   30.348   92.124   3.8911 -23.43375 30.59675 
1 1 1   -4  -19    9 o   97.444   1.9106   54.361   2.1307   73.857   47.323   54.321   2.1329  105.214   34.260   97.408   1.9132 7.806168 34.31318 
1 1 1   -4  -19   10 o   91.245   2.7348   47.692   2.8558   34.493   44.542   47.747   2.8617   82.476   32.355   91.297   2.7389 -8.821312 32.47103 
1 1 1   -4  -19   11 o   66.255   5.6255   25.418   4.2252   42.064   59.109   25.332   4.2361   90.758   36.710   66.139   5.6506 24.61909 37.14215 
1 1 1   -4  -19   12 o  127.735   1.8326   93.416   2.6790   35.768   54.752   93.554   2.6823   86.211   35.160  127.829   1.8335 -41.61898 35.20814 
1 1 1   -4  -19   13 o   58.079   6.1409   19.639   4.0199   3.7474   7.0110   27.422   4.9065   32.585   12.820   68.709   6.3102 -36.12377 14.28845 
1 1 1   -4  -19   14 o  152.275   2.1407  132.798   3.7307  104.995   5.8788  151.545   4.8273  135.277   3.7972  162.636   2.5935 -27.35962 4.598399 
1 1 1   -4  -18    1 o  185.312   1.6915  196.541   3.5873  181.918   5.9268  204.996   4.5066  178.255   2.9052  189.248   2.0807 -10.99287 3.573487 
1 1 1   -4  -18    2 o  158.464   1.1501  143.703   2.0858  123.444   5.0783  147.814   2.2876  146.835   3.0220  160.714   1.2437 -13.87872 3.267889 
1 1 1   -4  -18    3 o  167.811   0.9996  161.151   1.9197  151.561   55.837  161.163   1.9208  155.313   32.459  167.816   1.0001 -12.50366 32.47467 
1 1 1   -4  -18    4 o   67.770   3.8817   26.392   2.9981   34.792   41.175   26.348   3.0061   84.436   31.601   67.711   3.8957 16.72415 31.84032 
1 1 1   -4  -18    5 o  150.284   1.0836  129.250   1.8637  154.106   6.6126  127.105   1.9425  164.039   3.5223  149.031   1.1389 15.00729 3.701858 
1 1 1   -4  -18    6 o   61.481   5.1501   21.823   3.5903 -37.4012   7.4089   39.999   4.1045  ?   ?    83.439   4.3130 0.000000 4.313002 
1 1 1   -4  -18    7 o  139.384   1.1403  111.183   1.8190  122.782   6.0689  110.038   1.9066  146.404   3.6221  138.664   1.2014 7.740555 3.816123 
1 1 1   -4  -18    9 o   23.912   11.341 -10.0345   8.3405 -10.1297   8.3655   5.7892  107.812   23.912   11.346  101.860   45.456 -77.94797 46.85098 
1 1 1   -4  -18   10 f   73.146   8.5862   31.290   7.0511   31.434   7.0708   5.5547   94.421   73.316   8.5898   95.568   42.602 -22.25214 43.45948 
1 1 1   -4  -18   12 o   77.333   4.2991   34.417   3.7899   8.8331   7.2762   43.942   4.4397   39.965   13.449   87.395   4.4536 -47.43002 14.16681 
1 1 1   -4  -18   13 o   18.586   8.6431  -3.9807   4.4475  -5.5184   7.3171  -3.0798   5.6008   24.448   11.270   22.410   10.149 2.038311 15.16650 
1 1 1   -4  -18   14 o   63.074   5.2913   23.029   3.7842   32.006   51.265   22.980   3.7946   82.996   33.956   63.003   5.3122 19.99254 34.36854 
1 1 1   -4  -18   15 o   25.521   11.435  -2.8747   6.8971   0.0000   0.0000  -2.8747   6.8971  ?   ?    25.521   11.435 0.000000 11.43523 
1 1 1   -4  -17    1 f  112.151   1.9225   71.986   2.4676   41.283   4.4431   85.681   2.9673   84.770   4.5969  122.352   2.1191 -37.58153 5.061867 
1 1 1   -4  -17    2 o  275.385   5.5335  434.589   17.440  432.276   17.616  548.732  123.731  274.646   5.6044  298.275   37.044 -23.62900 37.46558 
1 1 1   -4  -17    3 o  114.025   3.1546   74.434   4.1166   74.377   4.1245   89.299   66.427  113.981   3.1619  122.009   40.632 -8.027817 40.75529 
1 1 1   -4  -17    4 f  360.415   5.7444  744.482   23.694  756.591   24.141  426.024  123.800  363.328   5.8057  258.958   43.302 104.3697 43.68907 
1 1 1   -4  -17    5 o  567.329   8.4288  1848.19   54.726  1947.74   78.291  1753.07   76.528  581.452   11.765  551.516   12.125 29.93616 16.89459 
1 1 1   -4  -17    6 o  368.994   7.2072  781.226   30.436  781.226   30.436   0.0000   0.0000  368.994   7.2072  ?   ?  0.000000 7.207178 
1 1 1   -4  -17    7 o  340.913   4.9363  665.966   19.260  700.923   27.672  633.122   26.822  349.515   6.9178  332.163   7.0558 17.35239 9.881346 
1 1 1   -4  -17    8 o  171.851   1.0804  169.008   2.1248   99.621   5.4152  181.635   2.3101  131.890   3.5876  178.155   1.1330 -46.26489 3.762233 
1 1 1   -4  -17    9 o  180.444   1.6574  186.356   3.4227  211.994   69.413  186.293   3.4269  182.205   34.552  180.414   1.6597 1.790848 34.59181 
1 1 1   -4  -17   10 o  151.394   1.2353  131.173   2.1404  105.237   5.5912  135.627   2.3169  135.535   3.6046  153.942   1.3151 -18.40642 3.836971 
1 1 1   -4  -17   11 o  126.333   1.1563   91.340   1.6718   46.867   6.0244   95.051   1.7401   90.150   5.8712  128.873   1.1798 -38.72345 5.988533 
1 1 1   -4  -17   12 o  109.912   1.7771   69.155   2.2354   57.758   6.4184   70.728   2.3847  100.120   5.6243  111.153   1.8746 -11.03258 5.928481 
1 1 1   -4  -17   13 o  197.344   3.3045  223.183   7.4632  223.155   7.4854  228.006   97.035  197.330   3.3145  170.895   47.762 26.43513 47.87722 
1 1 1   -4  -17   14 f   93.639   41.017   25.167   83.933   0.0000   0.0000   25.167   83.933  ?   ?    93.639   41.017 0.000000 41.01721 
1 1 1   -4  -17   15 o  149.698   1.4005  128.274   2.3993  126.219   6.5831  128.589   2.5765  148.333   3.8779  149.878   1.5021 -1.544861 4.158650 
1 1 1   -4  -17   16 o  212.201   3.2483  258.174   7.8886  197.283   82.587  258.734   7.9249  155.722   44.255  212.430   3.2597 -56.70851 44.37488 
1 1 1   -4  -16    1 o  226.344   2.1518  293.215   5.5741  320.883   9.2701  277.546   6.9762  236.748   3.4214  220.199   2.7682 16.54878 4.401023 
1 1 1   -4  -16    2 o  116.063   1.0477   77.086   1.3917   78.064   3.3422   76.880   1.5307  116.785   2.5006  115.908   1.1539 0.8775482 2.754004 
1 1 1   -4  -16    3 o  177.936   1.1970  181.185   2.4376  190.612   5.0256  178.285   2.7874  182.491   2.4063  176.505   1.3799 5.985962 2.773874 
1 1 1   -4  -16    4 o  286.390   5.3927  469.878   17.675  469.878   17.675   0.0000   0.0000  286.390   5.3927  ?   ?  0.000000 5.392686 
1 1 1   -4  -16    5 o  112.024   1.1494   71.815   1.4736   89.073   4.7326   69.962   1.5507  124.736   3.3152  110.569   1.2255 14.16708 3.534454 
1 1 1   -4  -16    6 o  363.651   5.2422  757.594   21.817  793.690   31.351  723.701   30.380  372.006   7.3638  355.213   7.4730 16.79260 10.49150 
1 1 1   -4  -16    7 o  110.724   1.1622   70.158   1.4728   35.401   4.7113   73.923   1.5505   78.429   5.2796  113.656   1.1920 -35.22630 5.412483 
1 1 1   -4  -16    8 o  222.256   2.3280  282.741   5.9216  258.478   9.0762  300.724   7.8138  212.463   3.7327  229.196   2.9789 -16.73370 4.775672 
1 1 1   -4  -16    9 o  237.748   2.4460  323.552   6.6554  315.572   10.211  329.445   8.7755  234.744   3.8008  239.876   3.1966 -5.132034 4.966324 
1 1 1   -4  -16   10 o  169.645   1.0322  164.694   2.0040  180.897   63.829  164.678   2.0050  169.007   34.174  169.637   1.0327 -0.6291962 34.18998 
1 1 1   -4  -16   11 o   59.642   5.2801   20.559   3.5668   22.485   7.1642   19.924   4.1128   61.572   10.546   58.590   6.2292 2.982632 12.24838 
1 1 1   -4  -16   12 o   58.574   5.0681   19.828   3.3639   65.783   6.3170   1.6380   3.9743  107.082   5.1547   23.975   9.5814 83.10672 10.87996 
1 1 1   -4  -16   13 o  139.654   1.2085  111.622   1.9316   82.391   69.078  111.645   1.9323  112.675   41.152  139.669   1.2089 -26.99313 41.16932 
1 1 1   -4  -16   14 o   74.334   4.4606   31.817   3.7772  -7.6131   6.7462   49.822   4.5587   21.805   10.299   93.194   4.2742 -71.38957 11.15085 
1 1 1   -4  -16   15 o   84.780   7.3379   41.772   7.0495   41.935   7.0693   13.039   94.074   84.944   7.3441   93.761   42.107 -8.816177 42.74218 
1 1 1   -4  -16   16 o  275.812   3.4784  436.208   10.980  445.892   16.323  428.205   14.838  278.520   5.1209  273.026   4.7487 5.494507 6.983881 
1 1 1   -4  -16   17 o  132.295   3.2517  100.356   4.9232   0.0000   0.0000  100.356   4.9232  ?   ?   132.295   3.2517 0.000000 3.251697 
1 1 1   -4  -15    1 o   78.485   1.3411   35.251   1.2046   53.659   3.6793   33.041   1.2749   96.817   3.3206   75.985   1.4661 20.83264 3.629804 
1 1 1   -4  -15    2 o  488.694   7.5476  1369.29   42.213  1410.04   59.979  1329.30   59.421  495.441   10.578  481.010   10.794 14.43060 15.11328 
1 1 1   -4  -15    3 o  225.668   2.0629  291.454   5.3278  320.969   8.5205  272.505   6.8272  236.796   3.1441  218.196   2.7340 18.59915 4.166533 
1 1 1   -4  -15    4 o  169.310   0.8361  164.038   1.6201  174.161   3.7015  161.639   1.8018  174.448   1.8540  168.067   0.9368 6.380859 2.077244 
1 1 1   -4  -15    5 o  106.179   1.0736   64.515   1.3046   57.352   4.0666   65.337   1.3774  100.091   3.5501  106.853   1.1264 -6.761749 3.724521 
1 1 1   -4  -15    6 o  380.670   5.5174  830.125   24.037  839.330   33.938  820.859   34.049  382.571   7.7514  378.325   7.8640 4.245148 11.04202 
1 1 1   -4  -15    7 o   84.942   3.1281   41.302   3.0409   25.501   5.4553   48.425   3.6627   66.289   7.3126   91.971   3.4798 -25.68204 8.098346 
1 1 1   -4  -15    8 o  158.579   0.9530  143.906   1.7296  118.549   3.8591  150.279   1.9348  143.919   2.3430  162.052   1.0432 -18.13353 2.564755 
1 1 1   -4  -15    9 f  223.649   3.4919  286.373   8.9376  368.925   86.380  285.480   8.9858  247.007   31.256  223.299   3.5162 23.70799 31.45333 
1 1 1   -4  -15   10 o   91.246   2.7115   47.660   2.8316   29.793   5.3992   54.439   3.3256   71.772   6.6487   97.516   2.9799 -25.74380 7.285981 
1 1 1   -4  -15   11 o  270.724   3.4930  419.697   10.822  419.313   15.604  420.053   15.023  270.494   5.0405  270.748   4.8483 -0.2536621 6.993761 
1 1 1   -4  -15   12 o   91.921   2.7088   48.376   2.8496   62.502   6.5023   45.018   3.1703  104.253   5.4689   88.665   3.1242 15.58737 6.298406 
1 1 1   -4  -15   13 o  214.335   2.3989  263.021   5.8845  306.033   9.7178  238.118   7.3943  231.113   3.6741  203.895   3.1688 27.21768 4.851787 
1 1 1   -4  -15   14 o  197.554   2.1744  223.450   4.9162  269.265   8.7818  202.538   5.9330  216.764   3.5400  188.051   2.7568 28.71307 4.486781 
1 1 1   -4  -15   15 o  317.877   4.5786  579.911   16.657  692.784   25.117  491.296   22.255  346.976   6.3251  292.107   6.6570 54.86920 9.182754 
1 1 1   -4  -15   16 o   96.725   5.6834   53.999   6.2637   53.578   6.2793  138.643   89.048   96.341   5.7208  130.937   46.872 -34.59639 47.22019 
1 1 1   -4  -15   17 o  172.555   2.4508  170.568   4.8398  141.070   7.2078  194.787   6.5311  156.781   4.0171  184.339   3.0958 -27.55711 5.071590 
1 1 1   -4  -15   18 o  126.172   4.2203   91.434   6.0940   80.330   91.724   91.483   6.1075  105.039   44.383  126.205   4.2286 -21.16546 44.58373 
1 1 1   -4  -14    1 o  375.465   5.3104  807.361   22.819  832.506   32.533  783.010   32.015  381.113   7.4588  369.602   7.5688 11.51199 10.62643 
1 1 1   -4  -14    2 o  210.164   2.0280  252.776   4.8777  264.405   7.5165  244.316   6.4108  214.927   3.0558  206.607   2.7113 8.320160 4.085206 
1 1 1   -4  -14    3 o  481.665   7.2104  1329.62   39.747  1446.01   57.183  1220.83   55.286  501.952   9.9542  461.144   10.476 40.80795 14.45084 
1 1 1   -4  -14    4 o  427.648   8.7694  1048.95   42.920  1048.95   42.920   0.0000   0.0000  427.648   8.7694  ?   ?  0.000000 8.769446 
1 1 1   -4  -14    5 o  429.013   6.1896  1054.45   30.390  1126.07   43.622  986.924   42.361  443.095   8.6023  414.781   8.9239 28.31439 12.39493 
1 1 1   -4  -14    6 o  304.967   5.8560  532.788   20.439  532.788   20.439   0.0000   0.0000  304.967   5.8560  ?   ?  0.000000 5.855968 
1 1 1   -4  -14    7 o  124.452   1.0027   88.631   1.4281  100.303   3.8826   86.805   1.5358  132.381   2.5627  123.162   1.0896 9.218575 2.784743 
1 1 1   -4  -14    8 o  247.992   2.8693  352.021   8.1435  353.926   11.896  350.341   11.171  248.621   4.1810  247.367   3.9460 1.253937 5.749068 
1 1 1   -4  -14    9 o  124.668   2.6742   88.960   3.8155   88.960   3.8155   0.0000   0.0000  124.668   2.6742  ?   ?  0.000000 2.674240 
1 1 1   -4  -14   10 o  179.930   1.1341  185.267   2.3354  166.663   4.6829  191.426   2.6944  170.641   2.3979  182.895   1.2872 -12.25407 2.721577 
1 1 1   -4  -14   11 o  231.299   2.5742  306.234   6.8143  273.669   9.3958  342.370   9.8975  218.617   3.7554  244.531   3.5367 -25.91460 5.158560 
1 1 1   -4  -14   12 o  157.042   1.5489  141.144   2.7837  120.693   61.566  141.186   2.7866  137.314   37.924  157.066   1.5502 -19.75116 37.95605 
1 1 1   -4  -14   13 o  277.514   3.7626  441.158   11.950  463.337   17.290  420.873   16.535  284.255   5.3148  270.915   5.3330 13.34061 7.529158 
1 1 1   -4  -14   14 o   37.431   11.007   8.2453   5.0287   41.492   8.4219 -10.1757   6.2689   84.382   8.8527   19.247   9.3107 65.13550 12.84752 
1 1 1   -4  -14   15 o  371.291   8.1414  795.285   34.595   0.0000   0.0000  795.285   34.595  ?   ?   371.291   8.1414 0.000000 8.141386 
1 1 1   -4  -14   16 o   77.435   5.7393   34.668   5.0500   19.066   7.5503   47.297   6.7931   56.074   12.119   90.381   6.6133 -34.30663 13.80587 
1 1 1   -4  -14   17 o   97.432   7.4362   55.157   8.2293   55.293   8.2689   41.049   84.209   97.548   7.4634   96.007   41.581 1.540771 42.24510 
1 1 1   -4  -14   18 o  143.432   3.2621  117.975   5.3548   31.998   84.154  118.324   5.3656   91.526   40.541  143.645   3.2639 -52.11852 40.67217 
1 1 1   -4  -14   19 o   99.292   7.0261   57.341   7.9325   58.078   7.9891   5.8335   66.765   99.931   7.0304   77.252   35.010 22.67909 35.70848 
1 1 1   -4  -13    1 f  163.383   0.6934  152.751   1.2966  146.755   1.8671  158.337   1.8020  160.142   1.0187  166.342   0.9466 -6.200027 1.390634 
1 1 1   -4  -13    2 o  374.215   4.9566  801.817   21.228  813.010   30.220  790.914   29.825  376.703   7.0096  371.549   7.0140 5.154602 9.916160 
1 1 1   -4  -13    3 o  172.930   0.7704  171.126   1.5247  172.190   3.0926  170.784   1.7525  173.463   1.5578  172.757   0.8864 0.7059479 1.792347 
1 1 1   -4  -13    4 o  393.276   5.4903  885.734   24.711  914.815   35.291  857.760   34.612  399.528   7.7181  386.861   7.8177 12.66727 10.98572 
1 1 1   -4  -13    5 o  314.617   4.2702  566.695   15.375  551.432   21.559  582.495   21.935  310.273   6.0713  318.896   6.0101 -8.622498 8.542940 
1 1 1   -4  -13    6 o  149.107   0.7476  127.224   1.2757  136.103   2.1827  122.618   1.5721  154.220   1.2367  146.382   0.9384 7.837936 1.552446 
1 1 1   -4  -13    7 o  471.740   6.6515  1275.15   35.911  1202.61   50.900  1347.03   50.671  457.776   9.7156  484.564   9.1371 -26.78842 13.33717 
1 1 1   -4  -13    8 o  479.212   7.5196  1316.49   41.240  1278.16   57.423  1357.32   59.265  471.752   10.636  486.138   10.652 -14.38611 15.05295 
1 1 1   -4  -13    9 o  425.173   6.2638  1035.83   30.479  1031.46   43.175  1040.18   43.033  423.981   8.8980  425.780   8.8311 -1.798431 12.53646 
1 1 1   -4  -13   10 o   68.613   3.2907   26.950   2.5840   30.999   4.2140   24.511   3.2712   73.393   5.0476   65.276   4.4045 8.117325 6.699136 
1 1 1   -4  -13   11 o  346.818   6.5848  689.539   26.136  588.958  138.325  693.263   26.616  308.533   40.124  347.743   6.6878 -39.21014 40.67749 
1 1 1   -4  -13   12 o  427.204   9.5521  1048.94   46.701   0.0000   0.0000  1048.94   46.701  ?   ?   427.204   9.5521 0.000000 9.552066 
1 1 1   -4  -13   13 o  196.788   3.3100  221.743   7.4546   0.0000   0.0000  221.743   7.4546  ?   ?   196.788   3.3100 0.000000 3.310015 
1 1 1   -4  -13   14 o   54.760   7.0148   17.505   4.2952   29.576   6.5918   8.5980   5.6622   71.235   8.2376   38.503   11.765 32.73281 14.36182 
1 1 1   -4  -13   15 o  215.028   3.5375  264.926   8.7055   0.0000   0.0000  264.926   8.7055  ?   ?   215.028   3.5375 0.000000 3.537542 
1 1 1   -4  -13   16 o   60.338   6.9273   21.238   4.6968   32.533   8.1197   15.558   5.7578   74.307   9.7862   50.903   10.238 23.40364 14.16313 
1 1 1   -4  -13   17 o   80.063   8.2211   37.469   7.4260   37.469   7.4260   0.0000   0.0000   80.063   8.2211  ?   ?  0.000000 8.221122 
1 1 1   -4  -13   18 o  116.330   6.0203   78.189   7.9876 -98.8590  101.367   79.295   8.0126   74.963   36.533  117.157   5.9960 -42.19336 37.02136 
1 1 1   -4  -13   19 o  163.989   3.9748  154.438   7.4599   0.0000   0.0000  154.438   7.4599  ?   ?   163.989   3.9748 0.000000 3.974839 
1 1 1   -4  -13   20 o   66.702   8.4418   26.332   6.3000   47.716   9.2227   7.6245   8.6262   89.897   9.0891   39.179   14.503 50.71785 17.11606 
1 1 1   -4  -12    1 o  278.617   3.3383  444.324   10.645  527.839   16.312  382.377   14.048  303.634   4.6941  258.430   4.7499 45.20419 6.678041 
1 1 1   -4  -12    2 o  463.528   6.8558  1230.84   36.369  1196.18   51.173  1266.21   51.699  456.694   9.7907  469.891   9.6137 -13.19629 13.72154 
1 1 1   -4  -12    3 o  270.115   3.2234  417.610   9.9645  418.088   14.279  417.157   13.913  270.236   4.6168  269.938   4.5034 0.2977295 6.449513 
1 1 1   -4  -12    4 o  300.379   3.9048  516.488   13.423  595.057   19.994  452.013   18.112  322.365   5.4195  280.952   5.6330 41.41275 7.816762 
1 1 1   -4  -12    5 o  712.467   10.954  2912.93   89.319  2945.39  126.318  2880.47  126.315  715.429   15.428  707.457   15.601 7.972229 21.94106 
1 1 1   -4  -12    6 o  631.392   9.8406  2286.77   71.108  2386.58  101.445  2190.36   99.702  644.277   13.758  617.147   14.116 27.13031 19.71171 
1 1 1   -4  -12    7 f  452.950   9.9628  1177.19   51.645  1333.84  236.453  1169.34   52.923  468.433   44.647  451.403   10.244 17.03027 45.80677 
1 1 1   -4  -12    8 o  515.628   7.4122  1523.87   43.740  1582.81   62.427  1467.03   61.305  525.093   10.388  505.490   10.597 19.60251 14.83947 
1 1 1   -4  -12    9 o  308.072   4.2968  543.414   15.149  485.200   20.882  608.099   22.012  291.005   6.2700  325.806   5.9033 -34.80042 8.611783 
1 1 1   -4  -12   11 o  202.978   2.7699  235.827   6.4346   0.0000   0.0000  235.827   6.4346  ?   ?   202.978   2.7699 0.000000 2.769950 
1 1 1   -4  -12   12 o  317.578   5.2975  577.830   19.254  577.830   19.254   0.0000   0.0000  317.578   5.2975  ?   ?  0.000000 5.297487 
1 1 1   -4  -12   13 o  212.341   2.3311  258.082   5.6649  301.733   9.2248  231.655   7.1778  229.557   3.5113  201.154   3.1179 28.40283 4.695827 
1 1 1   -4  -12   14 o  209.607   3.2763  251.582   7.8593   0.0000   0.0000  251.582   7.8593  ?   ?   209.607   3.2763 0.000000 3.276261 
1 1 1   -4  -12   15 o  188.154   3.5220  202.799   7.5840  203.290   7.6102  131.736   91.549  188.381   3.5299  138.682   47.691 49.69936 47.82098 
1 1 1   -4  -12   16 o  210.963   4.1598  255.196   10.043   0.0000   0.0000  255.196   10.043  ?   ?   210.963   4.1598 0.000000 4.159753 
1 1 1   -4  -12   17 o   26.920   12.195  -4.3275   8.0908  -4.8620   8.1570   28.199   63.633   26.669   12.144   86.979   36.871 -60.31079 38.81970 
1 1 1   -4  -12   18 o  110.923   4.1782   70.640   5.3040   54.985   8.4562   80.794   6.8102   97.190   7.6648  118.540   5.0199 -21.35039 9.162340 
1 1 1   -4  -12   19 o   71.799   6.6841   30.043   5.4292   65.960   8.6097   6.3320   6.9954  106.535   7.1022   35.805   13.093 70.72945 14.89498 
1 1 1   -4  -12   20 o  142.583   3.3832  116.686   5.5207   95.067   8.6421  131.591   7.1756  128.305   5.8854  151.301   4.1440 -22.99600 7.197940 
1 1 1   -4  -11    1 o  415.989   41.433  1044.14  194.628   0.0000   0.0000  1044.14  194.628  ?   ?   415.989   41.433 0.000000 41.43261 
1 1 1   -4  -11    2 o  305.815   4.1002  535.391   14.350  541.821   20.455  529.158   20.138  307.580   5.8108  303.966   5.7889 3.614319 8.202238 
1 1 1   -4  -11    3 o  220.512   2.1887  278.280   5.5234  290.365   8.2497  268.461   7.4361  225.234   3.2004  216.576   3.0001 8.658447 4.386709 
1 1 1   -4  -11    4 o  165.424   0.9955  156.594   1.8846  156.594   1.8846   0.0000   0.0000  165.424   0.9955  ?   ?  0.000000 0.9954578 
1 1 1   -4  -11    5 o  451.105   6.3196  1165.51   32.626  1178.84   46.384  1152.46   45.901  453.470   8.9376  448.368   8.9452 5.101563 12.64503 
1 1 1   -4  -11    6 o  254.049   3.9519  369.452   11.490  364.793   85.242  369.538   11.596  248.056   30.681  254.077   3.9879 -6.021118 30.93870 
1 1 1   -4  -11    7 o  375.097   7.1177  806.102   30.555  727.566  143.683  809.822   31.270  349.264   36.485  375.952   7.2677 -26.68826 37.20161 
1 1 1   -4  -11    8 o  292.116   3.9784  488.498   13.300  469.328   18.694  508.145   18.926  286.262   5.7062  297.872   5.5518 -11.60974 7.961393 
1 1 1   -4  -11    9 o  250.108   3.9570  358.119   11.326  295.264   87.832  359.182   11.422  220.366   36.075  250.478   3.9844 -30.11240 36.29475 
1 1 1   -4  -11   10 o   88.725   2.1193   45.053   2.1520   64.176   3.2704   30.449   2.8579  105.889   2.6987   72.932   3.4239 32.95667 4.359602 
1 1 1   -4  -11   12 o  343.576   7.4322  677.008   29.224   0.0000   0.0000  677.008   29.224  ?   ?   343.576   7.4322 0.000000 7.432225 
1 1 1   -4  -11   13 o   83.992   5.5317   40.602   5.2876   40.560   5.3065   46.409   62.603   83.947   5.5548  100.814   38.682 -16.86682 39.07860 
1 1 1   -4  -11   14 o  363.450   7.9984  758.636   33.269   0.0000   0.0000  758.636   33.269  ?   ?   363.450   7.9984 0.000000 7.998393 
1 1 1   -4  -11   15 o  100.059   3.5334   57.344   4.0462   77.584   6.5241   44.693   5.1579  116.336   4.9002   88.140   5.1356 28.19537 7.098272 
1 1 1   -4  -11   16 o  282.399   5.2526  457.654   16.976   0.0000   0.0000  457.654   16.976  ?   ?   282.399   5.2526 0.000000 5.252596 
1 1 1   -4  -11   17 o  147.898   4.1713  125.478   7.0605  125.076   7.0856  181.691   83.828  147.659   4.1930  153.906   44.848 -6.246704 45.04367 
1 1 1   -4  -11   18 o  193.032   2.8440  213.537   6.2829  242.990   10.367  196.438   7.8987  205.701   4.4037  185.044   3.7298 20.65749 5.770929 
1 1 1   -4  -11   19 o  167.476   3.2133  160.870   6.1588  190.327   9.8977  142.258   7.8675  181.916   4.7540  157.336   4.3693 24.58002 6.456901 
1 1 1   -4  -11   20 o   84.406   6.4110   41.441   6.1466   74.392   9.6992   19.326   7.9459  112.929   7.5482   55.893   12.709 57.03564 14.78173 
1 1 1   -4  -11   21 o   39.481   12.413   9.3383   6.2528   22.687   9.5259  -0.7675   8.2883   59.981   14.113   29.744   12.963 30.23756 19.16231 
1 1 1   -4  -10    1 o  145.179   0.7070  120.610   1.1747  120.864   1.8026  120.422   1.5486  145.331   1.0838  145.065   0.9328 0.2653809 1.429924 
1 1 1   -4  -10    2 f  245.966   3.2142  346.299   9.0477   0.0000   0.0000  346.299   9.0477  ?   ?   245.966   3.2142 0.000000 3.214160 
1 1 1   -4  -10    3 o  261.797   4.2178  392.384   12.637  392.384   12.637   0.0000   0.0000  261.797   4.2178  ?   ?  0.000000 4.217817 
1 1 1   -4  -10    4 o  746.449   12.362  3200.85  105.604  3249.22  149.289  3152.40  149.405  750.642   17.378  739.280   17.659 11.36157 24.77534 
1 1 1   -4  -10    5 o  465.659   9.4050  1243.44   50.121  1249.76   51.610  1138.58  210.239  466.814   9.6602  434.809   42.804 32.00513 43.88052 
1 1 1   -4  -10    6 o  335.638   3.5074  644.813   13.473  665.091   13.763  179.709   65.914  340.874   3.5280  171.949   34.692 168.9248 34.87045 
1 1 1   -4  -10    7 o  140.648   0.6950  113.198   1.1187  121.981   1.6336  105.442   1.5351  146.001   0.9777  135.743   0.9882 10.25800 1.390075 
1 1 1   -4  -10    8 o  451.196   9.9622  1167.76   51.442  1336.58  236.888  1159.41   52.700  470.178   44.555  449.547   10.243 20.63049 45.71733 
1 1 1   -4  -10    9 o  113.368   0.8731   73.546   1.1328   80.281   1.7129   68.310   1.5102  118.444   1.2636  109.257   1.2077 9.187126 1.747961 
1 1 1   -4  -10   10 o  282.579   4.0411  457.162   13.069  457.162   13.069   0.0000   0.0000  282.579   4.0411  ?   ?  0.000000 4.041078 
1 1 1   -4  -10   11 o  281.918   4.1214  455.063   13.297  459.080   13.457  289.021   86.522  283.158   4.1527  217.329   36.050 65.82919 36.28822 
1 1 1   -4  -10   12 o  236.341   2.8335  319.730   7.6640  350.893   11.199  292.278   10.511  247.554   3.9527  225.929   4.0651 21.62448 5.670032 
1 1 1   -4  -10   13 o  547.744   8.4596  1722.32   53.031  1718.54   74.960  1726.12   75.033  546.260   11.990  547.467   11.976 -1.207153 16.94650 
1 1 1   -4  -10   14 o  489.547   7.2959  1375.23   40.876  1353.44   57.672  1397.22   57.944  484.955   10.391  492.767   10.275 -7.811859 14.61318 
1 1 1   -4  -10   15 o  363.628   5.4228  758.107   22.567  756.748   32.038  759.446   31.793  362.940   7.7132  363.600   7.6403 -0.6600647 10.85672 
1 1 1   -4  -10   16 o   54.110   7.9946   17.210   4.8017  -2.4309   7.8776   28.821   6.0570   28.112   12.430   70.373   7.6434 -42.26188 14.59215 
1 1 1   -4  -10   17 o  343.767   7.0582  680.584   27.769  681.441   28.196  652.929  160.137  343.950   7.1630  294.013   49.339 49.93710 49.85635 
1 1 1   -4  -10   18 o  191.445   3.6449  210.219   7.9860   98.390   99.614  210.943   8.0118  114.718   47.179  191.774   3.6504 -77.05544 47.31990 
1 1 1   -4  -10   19 o  112.982   4.5031   73.376   5.8226   16.371   9.4460  108.308   7.3944   51.594   15.061  137.237   4.7080 -85.64206 15.77933 
1 1 1   -4  -10   20 f  113.904   4.6130   74.666   6.0135   84.690   9.3853   67.685   7.8324  120.718   6.8212  107.990   6.3656 12.72785 9.330070 
1 1 1   -4  -10   21 f   25.619   11.268  -1.2742   6.3912  -5.2326   10.466   1.0795   8.0707   30.229   13.762   31.029   13.141 -0.8005142 19.02839 
1 1 1   -4   -9    1 o  114.328   0.7659   74.797   1.0022   73.259   1.5177   75.987   1.3345  113.145   1.1721  115.232   1.0119 -2.087990 1.548424 
1 1 1   -4   -9    2 o  172.444   0.7141  170.166   1.4093  152.557   1.6916  210.114   2.5478  163.277   0.9053  191.616   1.1618 -28.33881 1.472857 
1 1 1   -4   -9    3 o  221.813   3.1993  281.638   8.1216   0.0000   0.0000  281.638   8.1216  ?   ?   221.813   3.1993 0.000000 3.199300 
1 1 1   -4   -9    4 o  241.162   2.3009  332.855   6.3506  320.133   8.9679  345.653   8.9943  236.488   3.3135  245.736   3.1982 -9.247818 4.605154 
1 1 1   -4   -9    5 o  232.973   3.3291  310.678   8.8762  310.678   8.8762   0.0000   0.0000  232.973   3.3291  ?   ?  0.000000 3.329073 
1 1 1   -4   -9    6 o  196.896   1.1465  221.847   2.5834  259.775   4.5495  203.798   3.1385  213.057   1.8658  188.714   1.4532 24.34293 2.364960 
1 1 1   -4   -9    7 o  139.374   1.0006  111.158   1.5960  111.113   1.5969  153.495   48.935  139.345   1.0013  160.142   27.703 -20.79659 27.72122 
1 1 1   -4   -9    8 o  239.647   3.2890  328.720   9.0206   0.0000   0.0000  328.720   9.0206  ?   ?   239.647   3.2890 0.000000 3.288997 
1 1 1   -4   -9   10 o  251.392   2.6677  361.712   7.6751  345.621   10.693  378.813   11.023  245.710   3.8025  257.240   3.7443 -11.52972 5.336555 
1 1 1   -4   -9   11 o  501.779   7.5167  1443.53   43.166  1419.98   60.915  1467.28   61.177  497.180   10.706  505.416   10.577 -8.235779 15.04897 
1 1 1   -4   -9   12 o  277.657   3.6133  441.372   11.482  471.379   16.751  414.777   15.769  286.868   5.1021  269.094   5.1205 17.77466 7.228463 
1 1 1   -4   -9   13 o  331.552   4.7468  629.651   18.012  670.110   26.246  593.632   24.763  341.870   6.7080  321.770   6.7246 20.10077 9.498332 
1 1 1   -4   -9   14 o  386.562   5.6177  856.458   24.853  848.479   35.103  864.479   35.191  384.442   7.9784  388.059   7.9240 -3.616364 11.24474 
1 1 1   -4   -9   15 o  374.705   6.8615  805.778   29.424   0.0000   0.0000  805.778   29.424  ?   ?   374.705   6.8615 0.000000 6.861455 
1 1 1   -4   -9   16 o  185.749   2.3571  197.524   5.0107  188.825   8.4764  202.196   6.2123  181.529   4.0801  187.911   2.8887 -6.381882 4.999135 
1 1 1   -4   -9   17 o  365.569   7.4343  769.732   31.103  772.220   31.654  700.044  167.529  366.121   7.5544  307.551   49.259 58.56927 49.83494 
1 1 1   -4   -9   18 o  148.008   3.7012  125.643   6.2694   96.812   85.573  125.799   6.2863  114.468   44.864  148.099   3.7089 -33.63132 45.01697 
1 1 1   -4   -9   19 o  173.554   3.0275  172.713   6.0134  161.412   9.6792  179.817   7.6741  167.476   5.0500  176.985   3.7887 -9.509323 6.313190 
1 1 1   -4   -9   20 o  149.345   3.4624  128.052   5.9179  155.894   11.544  118.127   6.8924  164.202   6.1431  143.329   4.2018 20.87263 7.442632 
1 1 1   -4   -9   21 o  166.073   3.1611  158.347   6.0081  125.283   8.8415  186.714   8.1894  147.292   5.2451  180.163   3.9718 -32.87102 6.579205 
1 1 1   -4   -9   22 o   38.563   14.868   7.0028   9.2802   7.0028   9.2802   0.0000   0.0000   38.563   14.868  ?   ?  0.000000 14.86827 
1 1 1   -4   -8    1 o   55.719   1.4865   17.768   0.9479   19.092   3.0498   17.626   0.9973   57.540   4.6716   55.497   1.5703 2.043552 4.928486 
1 1 1   -4   -8    2 o   68.678   1.6371   26.993   1.2867   23.595   1.5981   33.258   2.1697   64.206   2.1748   76.225   2.4871 -12.01868 3.303869 
1 1 1   -4   -8    3 o  136.994   0.6404  107.393   1.0040   98.070   1.3986  117.306   1.4421  130.911   0.9335  143.176   0.8801 -12.26479 1.282954 
1 1 1   -4   -8    4 o  395.302   8.3939  896.490   37.975   0.0000   0.0000  896.490   37.975  ?   ?   395.302   8.3939 0.000000 8.393934 
1 1 1   -4   -8    5 o  304.175   3.7588  529.678   13.085  609.047   19.307  462.248   17.795  326.102   5.1731  284.082   5.4735 42.02039 7.531291 
1 1 1   -4   -8    6 o  548.843   12.780  1731.83   80.275   0.0000   0.0000  1731.83   80.275  ?   ?   548.843   12.780 0.000000 12.78002 
1 1 1   -4   -8    7 o  580.388   9.0586  1931.71   60.170  2001.41   85.494  1863.30   84.698  590.160   12.658  569.369   12.998 20.79187 18.14326 
1 1 1   -4   -8    8 o  198.635   2.0196  225.799   4.5911  225.705   4.6016  246.298   67.984  198.593   2.0246  203.114   30.162 -4.521011 30.23018 
1 1 1   -4   -8    9 o   95.672   1.2280   52.378   1.3446   45.469   2.1616   56.739   1.7172   89.135   2.1190   99.574   1.5069 -10.43887 2.600162 
1 1 1   -4   -8   10 o  214.850   2.5656  264.191   6.3085  235.305   68.891  264.436   6.3351  197.818   31.485  214.949   2.5753 -17.13121 31.58997 
1 1 1   -4   -8   11 o  101.966   1.2477   59.498   1.4560   51.865   3.2741   61.379   1.6256   95.189   3.0054  103.565   1.3715 -8.375511 3.303549 
1 1 1   -4   -8   12 o   96.408   2.9795   53.204   3.2874   52.278   5.0289   53.894   4.3441   95.544   4.5991   97.020   3.9124 -1.476143 6.038094 
1 1 1   -4   -8   13 o   63.961   5.0213   23.580   3.6461  -2.1368   5.5568   43.022   4.8316   23.309   10.367   86.525   4.8994 -63.21563 11.46607 
1 1 1   -4   -8   14 o  463.491   9.8597  1235.33   52.300   0.0000   0.0000  1235.33   52.300  ?   ?   463.491   9.8597 0.000000 9.859731 
1 1 1   -4   -8   15 o  328.761   4.6852  619.306   17.628  558.285   24.669  682.976   25.199  311.901   6.9110  345.051   6.3811 -33.15036 9.406384 
1 1 1   -4   -8   16 o  352.481   5.0667  712.371   20.439  670.721   29.012  753.415   28.799  341.631   7.4202  362.175   6.9481 -20.54346 10.16543 
1 1 1   -4   -8   17 o  135.863   6.3874  106.104   9.9318  106.832   10.027   68.285   72.257  136.325   6.4268  107.805   41.510 28.51940 42.00409 
1 1 1   -4   -8   18 o  206.462   3.7326  244.466   8.8197  178.493   99.779  244.986   8.8543  144.838   49.789  206.680   3.7433 -61.84206 49.92970 
1 1 1   -4   -8   19 o  144.389   3.5351  119.631   5.8416  108.279   9.8451  125.799   7.2572  136.960   6.2810  147.969   4.2855 -11.00922 7.603692 
1 1 1   -4   -8   20 f   54.384   11.222   18.122   6.7530 -11.8120   10.587   38.656   8.7685   26.903   12.765   80.582   9.7030 -53.67983 16.03382 
1 1 1   -4   -8   21 o  231.828   3.4129  308.781   9.0550  262.580   12.946  353.039   12.670  213.174   5.3063  247.528   4.4727 -34.35429 6.939847 
1 1 1   -4   -8   22 o   22.920   10.885  -8.6562   7.7316 -47.2670   11.696   21.316   10.304  ?   ?    57.171   15.403 0.000000 15.40263 
1 1 1   -4   -7    1 o  285.794   3.6514  467.745   11.943  410.591   16.317  533.692   17.527  267.649   5.3270  305.173   5.0185 -37.52417 7.318627 
1 1 1   -4   -7    2 f  178.827   0.5636  182.997   1.1535  170.727   1.6347  195.166   1.6280  172.726   0.8269  184.676   0.7703 -11.95000 1.130124 
1 1 1   -4   -7    3 o  220.528   1.8576  278.339   4.6883  269.506   6.4341  288.337   6.8455  216.982   2.5910  224.432   2.6652 -7.450150 3.717025 
1 1 1   -4   -7    4 o  430.129   6.2737  1060.65   30.883  1013.75   43.262  1109.38   44.100  420.101   8.9982  439.513   8.7674 -19.41205 12.56326 
1 1 1   -4   -7    5 o  171.514   0.8047  168.337   1.5796  191.660   54.734  168.318   1.5803  178.426   27.703  171.505   0.8051 6.921875 27.71427 
1 1 1   -4   -7    6 o  339.717   6.6160  661.365   25.722  661.365   25.722   0.0000   0.0000  339.717   6.6160  ?   ?  0.000000 6.615973 
1 1 1   -4   -7    7 o  361.961   4.9100  750.245   20.340  716.117   28.459  785.881   29.081  353.499   7.0345  370.331   6.8614 -16.83218 9.826647 
1 1 1   -4   -7    8 o  435.277   9.1703  1086.67   45.682  1084.47   46.871  1128.34  204.125  434.809   9.4191  432.114   41.798 2.694702 42.84658 
1 1 1   -4   -7    9 o  521.956   8.1358  1561.69   48.600  1597.42   69.050  1526.61   68.415  527.445   11.439  515.598   11.594 11.84662 16.28739 
1 1 1   -4   -7   10 o  221.178   3.2405  280.013   8.2026  300.999   75.993  279.766   8.2508  224.628   30.336  221.080   3.2610 3.548172 30.51107 
1 1 1   -4   -7   11 o  329.557   4.3239  621.856   16.308  631.027   23.216  612.923   22.913  331.880   6.1125  327.084   6.1212 4.795807 8.650470 
1 1 1   -4   -7   12 o  475.363   6.8922  1295.39   37.496  1336.00   53.472  1256.10   52.593  482.334   9.6868  467.665   9.8264 14.66885 13.79828 
1 1 1   -4   -7   13 o  413.314   8.3837  980.557   39.656   0.0000   0.0000  980.557   39.656  ?   ?   413.314   8.3837 0.000000 8.383701 
1 1 1   -4   -7   14 o  172.304   1.8471  169.917   3.6423  156.793   6.0859  177.241   4.5464  165.487   3.2134  175.971   2.2575 -10.48399 3.927089 
1 1 1   -4   -7   15 o  245.875   3.4304  346.185   9.6529  271.562   13.683  420.111   13.619  217.647   5.4934  270.796   4.3946 -53.14986 7.034920 
1 1 1   -4   -7   16 o  338.689   4.9202  657.612   19.072  698.904   28.007  621.912   26.042  348.828   7.0156  329.071   6.9149 19.75629 9.850608 
1 1 1   -4   -7   17 o  137.076   6.3306  107.975   9.9313  108.745   10.028   68.437   71.853  137.560   6.3695  108.262   41.464 29.29861 41.95074 
1 1 1   -4   -7   18 o  134.944   3.3416  104.383   5.1607   83.284   10.205  111.631   5.9819  119.895   7.4748  139.520   3.7463 -19.62463 8.361101 
1 1 1   -4   -7   19 o  258.880   3.3274  384.447   9.8584  384.406   14.874  384.478   13.166  258.457   5.0285  258.640   4.4478 -0.1824036 6.713356 
1 1 1   -4   -7   20 o   37.664   12.857   7.9958   6.6515   20.818   11.487   1.5277   8.1584   57.231   16.580   31.686   13.304 25.54541 21.25790 
1 1 1   -4   -7   21 o   97.348   5.8322   55.093   6.4678   78.086   12.865   47.315   7.4822  114.387   9.9254   89.766   7.3475 24.62080 12.34911 
1 1 1   -4   -7   22 o   44.262   13.867   12.278   7.8115   32.958   12.439  -1.1878   10.038   70.896   15.741   31.906   14.073 38.99015 21.11482 
1 1 1   -4   -6    1 o  266.054   2.6126  405.202   7.9551  398.554   11.214  411.937   11.287  263.812   3.7143  268.207   3.6770 -4.394684 5.226525 
1 1 1   -4   -6    2 o  191.743   0.7535  210.389   1.6535  211.644   2.4995  209.411   2.2048  192.311   1.1357  191.295   1.0071 1.015610 1.517892 
1 1 1   -4   -6    3 o  290.034   3.7251  481.749   12.365  508.504   17.684  456.158   17.295  297.865   5.1876  282.103   5.3570 15.76224 7.457086 
1 1 1   -4   -6    4 o  226.116   1.9196  292.631   4.9675  294.935   6.9487  290.223   7.1041  226.982   2.6750  225.159   2.7569 1.823517 3.841345 
1 1 1   -4   -6    5 o  194.075   1.0593  215.541   2.3527  203.643   2.7129  251.639   4.7254  188.640   1.2566  209.683   1.9691 -21.04309 2.335922 
1 1 1   -4   -6    6 o  328.666   5.8723  618.977   22.088  549.772  113.744  621.690   22.517  301.689   33.510  329.378   5.9734 -27.68906 34.03806 
1 1 1   -4   -6    7 o  393.718   5.4065  887.921   24.361  918.390   34.747  858.468   34.164  400.222   7.5862  386.932   7.7149 13.28986 10.81988 
1 1 1   -4   -6    8 o  217.047   1.6151  269.594   4.0119  264.834   5.3171  275.885   6.1133  215.116   2.1598  219.554   2.4330 -4.438141 3.253283 
1 1 1   -4   -6    9 f   74.454   3.2051   31.730   2.7311   31.683   2.7367   43.220   42.705   74.398   3.2141   91.460   32.489 -17.06163 32.64788 
1 1 1   -4   -6   10 o  412.554   8.8900  976.134   41.974  1103.15  197.625  970.134   42.954  427.294   40.913  411.259   9.1262 16.03549 41.91833 
1 1 1   -4   -6   11 o  304.213   4.2530  529.875   14.807  484.163   20.579  578.942   21.321  290.703   6.1856  317.905   5.8603 -27.20245 8.520858 
1 1 1   -4   -6   12 o  305.946   4.2417  535.986   14.852  520.707   21.066  551.084   20.942  301.443   6.1063  310.126   5.9003 -8.682739 8.491243 
1 1 1   -4   -6   13 o   15.038   7.4434 -11.0682   4.7630   14.762   7.2637 -30.5527   6.3087   49.672   12.722  ?   ?  0.000000 12.72162 
1 1 1   -4   -6   14 o  283.061   3.9271  458.859   12.722  480.312   18.700  440.375   17.358  289.478   5.6444  277.196   5.4716 12.28183 7.861181 
1 1 1   -4   -6   15 o   69.284   6.3684   27.769   4.9931   10.511   8.1696   38.059   6.3084   43.451   14.239   81.148   6.8569 -37.69685 15.80400 
1 1 1   -4   -6   16 o  376.925   5.2662  814.711   22.717  871.024   33.257  765.451   31.105  389.317   7.4641  364.965   7.4469 24.35190 10.54372 
1 1 1   -4   -6   17 o   25.326   11.894  -9.0641   8.7686 -57.7532   69.447  -8.2753   8.8393   70.262   33.144   25.928   12.100 44.33465 35.28347 
1 1 1   -4   -6   18 o  110.120   4.2969   69.587   5.4152   66.471   8.8852   71.429   6.8304  107.099   7.2925  111.480   5.3537 -4.380661 9.046656 
1 1 1   -4   -6   19 o  144.077   3.3313  119.082   5.4929  152.227   12.140  110.549   6.1595  162.319   6.5349  138.757   3.8788 23.56221 7.599287 
1 1 1   -4   -6   20 o   43.512   12.874   11.614   6.8614   24.623   11.829   5.0173   8.4234   61.936   16.421   35.710   14.051 26.22674 21.61171 
1 1 1   -4   -6   21 o  103.284   5.8027   62.033   6.8312   58.247   12.911   63.505   8.0503   97.685   11.787  104.202   6.7876 -6.517403 13.60144 
1 1 1   -4   -6   22 o  101.175   6.1147   59.839   7.0469  105.142   11.010   28.401   9.1717  133.695   7.2225   67.145   12.392 66.54953 14.34312 
1 1 1   -4   -5    1 o  177.302   0.8199  179.892   1.6636  179.892   1.6636   0.0000   0.0000  177.302   0.8199  ?   ?  0.000000 0.8198765 
1 1 1   -4   -5    2 o  282.436   3.6019  456.788   11.643  508.486   16.972  410.833   16.001  297.895   4.9781  267.749   5.2219 30.14648 7.214533 
1 1 1   -4   -5    3 o  123.335   1.0158   87.049   1.4338  113.509   40.727   87.016   1.4347  135.755   27.162  123.311   1.0166 12.44353 27.18125 
1 1 1   -4   -5    4 o  158.987   0.5824  144.643   1.0597  127.084   1.3652  171.262   1.6809  149.023   0.8005  172.996   0.8490 -23.97345 1.166840 
1 1 1   -4   -5    5 o  221.429   1.8523  280.622   4.6939  278.503   6.5698  282.833   6.7088  220.570   2.6026  222.277   2.6373 -1.707001 3.705217 
1 1 1   -4   -5    6 o  315.881   4.3037  571.476   15.558  523.967   21.524  623.462   22.515  302.320   6.2209  329.802   5.9652 -27.48120 8.618823 
1 1 1   -4   -5    7 o  352.406   5.1783  711.405   20.885  717.508   29.585  705.343   29.486  353.728   7.3080  350.713   7.3463 3.015198 10.36224 
1 1 1   -4   -5    8 o  501.672   7.4096  1442.84   42.541  1519.05   60.766  1369.58   59.577  514.300   10.324  488.284   10.661 26.01657 14.84064 
1 1 1   -4   -5    9 o  268.657   4.5913  413.283   14.117  413.283   14.117   0.0000   0.0000  268.657   4.5913  ?   ?  0.000000 4.591284 
1 1 1   -4   -5   10 o  416.496   8.4775  994.777   40.409  971.548  182.542  995.974   41.437  400.635   40.362  416.724   8.6885 -16.08826 41.28643 
1 1 1   -4   -5   11 o  304.351   4.0808  530.336   14.214  507.539   20.046  553.386   20.157  297.651   5.8847  310.817   5.6667 -13.16568 8.169537 
1 1 1   -4   -5   12 f  433.860   6.4466  1078.85   32.009  1036.71   45.066  1121.75   45.473  424.941   9.2665  442.069   8.9881 -17.12759 12.90945 
1 1 1   -4   -5   13 o  273.556   3.3476  428.435   10.480  434.000   15.324  423.544   14.366  275.247   4.8646  271.926   4.6161 3.321014 6.706164 
1 1 1   -4   -5   14 o  191.915   2.1983  210.816   4.8282  188.751   7.9289  223.819   6.0869  181.547   3.8162  197.733   2.6898 -16.18610 4.668845 
1 1 1   -4   -5   15 f   62.945   8.0638   23.136   5.6754   25.253   9.6433   22.014   7.0199   64.885   13.429   60.971   10.435 3.914574 17.00674 
1 1 1   -4   -5   16 o  131.817   5.6610   99.682   8.5401   99.508   8.5893  114.800   79.951  131.699   5.6987  132.084   44.579 -0.3848724 44.94171 
1 1 1   -4   -5   17 o  162.770   3.5124  151.804   6.5430   42.421   80.662  152.528   6.5646  101.471   42.159  163.158   3.5156 -61.68712 42.30485 
1 1 1   -4   -5   18 o  192.411   4.0127  212.383   8.8362   0.0000   0.0000  212.383   8.8362  ?   ?   192.411   4.0127 0.000000 4.012715 
1 1 1   -4   -5   19 o  167.956   3.4875  161.878   6.7035  145.104   12.091  169.322   8.0547  158.420   6.6691  171.681   4.0995 -13.26056 7.828335 
1 1 1   -4   -5   20 o  125.290   4.5835   90.443   6.5723  106.993   11.456   82.324   8.0240  135.332   7.4252  119.272   5.8783 16.05935 9.470416 
1 1 1   -4   -5   21 o  112.868   5.3384   73.775   6.8958  101.353   11.348   57.628   8.6829  131.297   7.5841   98.831   7.7385 32.46577 10.83521 
1 1 1   -4   -5   22 o   72.735   7.7868   31.552   6.3812   66.965   9.6002   3.5219   8.5411  106.162   7.9595   33.556   13.809 72.60670 15.93886 
1 1 1   -4   -4    1 o  338.409   4.5991  655.949   17.812  728.961   25.868  590.125   24.562  356.591   6.3387  320.808   6.6899 35.78326 9.215960 
1 1 1   -4   -4    2 o  389.921   5.4549  871.321   24.342  930.955   35.013  815.531   33.866  402.757   7.5960  376.926   7.8507 25.83133 10.92395 
1 1 1   -4   -4    3 f  431.297   6.1363  1066.73   30.288  1037.73   42.581  1096.43   43.092  424.920   8.7562  436.803   8.6201 -11.88348 12.28725 
1 1 1   -4   -4    4 o  487.196   7.1099  1362.54   39.643  1389.33   56.304  1336.21   55.826  491.198   10.016  481.683   10.127 9.515442 14.24326 
1 1 1   -4   -4    5 o  273.997   3.3157  429.893   10.397  416.008   14.539  444.428   14.875  269.441   4.7149  278.496   4.6671 -9.055237 6.634106 
1 1 1   -4   -4    6 o  375.178   5.3577  806.736   23.005  823.266   32.652  790.444   32.416  378.710   7.5336  371.068   7.6333 7.641388 10.72484 
1 1 1   -4   -4    7 o   45.992   5.3139   12.281   2.7455   8.6631   3.9605   15.628   3.8094   38.081   9.1923   51.797   6.5742 -13.71638 11.30126 
1 1 1   -4   -4    8 o  590.291   9.0686  2000.15   61.264  2040.53   86.891  1960.22   86.392  595.309   12.754  583.424   12.939 11.88507 18.16769 
1 1 1   -4   -4    9 o  461.775   7.3388  1222.41   38.784  1215.44   54.759  1229.42   54.940  460.037   10.401  462.678   10.375 -2.641510 14.69108 
1 1 1   -4   -4   10 o  301.504   5.2592  520.643   18.147  457.724  103.192  522.651   18.434  276.173   33.322  302.081   5.3322 -25.90778 33.74605 
1 1 1   -4   -4   12 o  279.013   3.6877  445.708   11.776  454.890   17.002  437.243   16.325  281.793   5.2720  276.279   5.1630 5.513733 7.379080 
1 1 1   -4   -4   13 o  247.159   2.8600  349.696   8.0898  327.940   11.559  370.582   11.326  239.291   4.2209  254.390   3.8902 -15.09885 5.740179 
1 1 1   -4   -4   14 o  298.868   6.1620  512.243   21.077   0.0000   0.0000  512.243   21.077  ?   ?   298.868   6.1620 0.000000 6.162019 
1 1 1   -4   -4   15 o  277.796   4.9861  442.343   15.852   0.0000   0.0000  442.343   15.852  ?   ?   277.796   4.9861 0.000000 4.986083 
1 1 1   -4   -4   16 o  219.717   3.3375  276.505   8.3924  354.472   13.754  230.257   10.593  248.645   4.8333  200.416   4.6183 48.22920 6.685037 
1 1 1   -4   -4   17 o   85.301   7.1585   42.163   6.9237   21.248   12.833   50.750   8.2232   59.413   17.613   93.550   7.7505 -34.13674 19.24312 
1 1 1   -4   -4   18 o   18.253   9.1127 -20.5351   7.7788  -7.4870   12.960 -27.8825   9.7253   33.479   15.270   19.765   9.9144 13.71417 18.20615 
1 1 1   -4   -4   19 o  113.188   4.8963   73.743   6.3426  160.622   12.877   45.913   7.2880  166.610   6.7532   88.722   7.2407 77.88828 9.901211 
1 1 1   -4   -4   20 o   75.789   7.8192   33.903   6.6847   55.409   11.205   22.017   8.3296   96.127   10.348   59.388   12.643 36.73896 16.33797 
1 1 1   -4   -4   21 o  123.611   4.3016   88.180   6.0854   77.021   10.090   94.559   7.6289  114.199   7.7667  127.750   5.2180 -13.55165 9.356788 
1 1 1   -4   -4   22 o   52.082   16.034   18.235   10.496   18.023   10.553   37.432  100.445   51.800   16.100   71.043   34.977 -19.24314 38.50489 
1 1 1   -4   -4   23 o   18.624   9.2419 -16.5041   7.5224   19.917   12.588 -36.7365   9.3819   52.747   17.689  ?   ?  0.000000 17.68903 
1 1 1   -4   -3    1 o  345.968   4.7137  685.586   18.663  710.383   26.653  661.728   26.143  352.003   6.6161  339.724   6.7240 12.27911 9.433160 
1 1 1   -4   -3    2 o  241.180   2.5568  332.958   7.0572  331.540   9.9408  334.400   10.021  240.628   3.6097  241.663   3.6231 -1.035355 5.114416 
1 1 1   -4   -3    3 o  241.640   2.2418  334.216   6.1995  321.259   8.4401  349.397   9.1361  236.879   3.1133  247.030   3.2316 -10.15099 4.487306 
1 1 1   -4   -3    4 o   89.790   0.8141   46.136   0.8366   39.777   1.1291   53.874   1.2456   83.371   1.1834   97.026   1.1217 -13.65482 1.630575 
1 1 1   -4   -3    5 o  168.395   0.6131  162.270   1.1816  157.942   1.6647  166.665   1.6775  166.132   0.8756  170.658   0.8589 -4.526215 1.226508 
1 1 1   -4   -3    6 o  209.469   1.3591  251.105   3.2582  272.428   5.0469  235.866   4.2664  218.166   2.0213  203.004   1.8364 15.16258 2.730944 
1 1 1   -4   -3    7 f  173.975   0.7597  173.202   1.5126  180.251   2.4695  168.970   1.9135  177.476   1.2158  171.835   0.9730 5.641083 1.557235 
1 1 1   -4   -3    8 o  281.685   3.5925  454.286   11.582  474.502   16.665  435.403   16.107  287.809   5.0595  275.694   5.1048 12.11554 7.187309 
1 1 1   -4   -3    9 o  432.434   6.3375  1071.63   31.364  994.798   43.252  1156.84   45.548  416.322   9.0778  448.982   8.8643 -32.66003 12.68785 
1 1 1   -4   -3   10 o  488.359   7.1854  1367.16   40.160  1255.26   55.796  1487.45   57.848  467.486   10.429  508.978   9.9310 -41.49182 14.40085 
1 1 1   -4   -3   11 o  334.642   4.3754  641.247   16.757  621.107   23.554  661.885   23.844  329.227   6.2514  339.872   6.1300 -10.64465 8.755392 
1 1 1   -4   -3   12 o  344.189   4.7280  678.525   18.624  618.184   26.120  740.930   26.562  328.352   6.9507  359.525   6.4556 -31.17291 9.486161 
1 1 1   -4   -3   13 o  445.685   6.5506  1139.14   33.412  1173.35   47.577  1105.84   46.934  451.848   9.2005  438.624   9.3497 13.22357 13.11736 
1 1 1   -4   -3   14 o   26.531   11.187   0.3852   5.8082   3.6514   8.3293  -2.7062   8.1034   34.899   13.895   28.409   12.582 6.490097 18.74547 
1 1 1   -4   -3   15 o  103.113   7.9988   61.488   9.3654   61.030   9.4265   96.514   82.362  102.714   8.0844  125.258   45.053 -22.54478 45.77248 
1 1 1   -4   -3   16 o   99.871   6.1483   57.485   6.9932   23.039   64.108   57.900   7.0352   89.383   37.398  100.231   6.1630 -10.84808 37.90193 
1 1 1   -4   -3   17 o  108.749   4.7131   67.851   5.8658  167.830   13.353   43.944   6.5295  170.788   6.8316   87.164   6.5944 83.62415 9.495048 
1 1 1   -4   -3   18 o   61.082   10.403   22.322   7.0119   45.213   12.332   11.386   8.5240   86.817   12.795   44.465   14.543 42.35274 19.37069 
1 1 1   -4   -3   19 o  139.082   4.2391  111.216   6.7475  122.574   10.470  103.148   8.8244  145.601   6.2834  133.674   5.7682 11.92633 8.529529 
1 1 1   -4   -3   20 o  135.502   4.8329  106.002   7.4946   89.711   12.252  115.742   9.4738  123.140   8.7507  141.298   5.8586 -18.15751 10.53080 
1 1 1   -4   -3   21 o   32.585   15.284 -10.5905   14.407 -10.0387   14.517 -46.6734  117.390   32.977   15.428   68.088   34.194 -35.11099 37.51320 
1 1 1   -4   -3   22 o   22.101   10.937 -20.9306   10.263   19.482   68.213 -21.8665   10.381   63.920   30.871   21.999   10.906 41.92138 32.74083 
1 1 1   -4   -3   23 o   78.455   9.3893   38.145   8.2630   24.455   13.949   45.545   10.256   56.700   18.607   84.802   10.814 -28.10252 21.52123 
1 1 1   -4   -2    1 o  434.568   8.4252  1083.94   41.902  954.271  177.749  1091.57   43.117  393.434   40.034  436.060   8.6398 -42.62628 40.95575 
1 1 1   -4   -2    2 o  295.779   3.6557  500.939   12.375  492.888   17.400  509.180   17.603  293.296   5.1836  298.106   5.1597 -4.809601 7.313851 
1 1 1   -4   -2    3 o  233.318   2.4514  311.612   6.5459  323.679   9.3174  299.851   9.1984  237.755   3.4243  228.832   3.5123 8.922318 4.905313 
1 1 1   -4   -2    4 o  205.920   1.2417  242.665   2.9263  244.719   4.1493  240.633   4.1276  206.779   1.7533  205.046   1.7589 1.733459 2.483569 
1 1 1   -4   -2    5 o  216.813   1.9306  269.062   4.7905  293.358   7.2065  249.826   6.4125  226.358   2.7818  208.893   2.6823 17.46492 3.864346 
1 1 1   -4   -2    6 o  150.397   0.6878  129.437   1.1838  132.543   1.6839  126.402   1.6646  152.188   0.9668  148.620   0.9787 3.567429 1.375667 
1 1 1   -4   -2    7 o  296.699   3.8582  504.139   13.101  518.628   18.752  490.323   18.311  300.812   5.4468  292.486   5.4704 8.325958 7.719666 
1 1 1   -4   -2    8 o   81.200   3.8855   37.754   3.6108   37.742   3.6224   39.673   45.180   81.186   3.8987   89.851   33.206 -8.664963 33.43382 
1 1 1   -4   -2    9 o  270.718   3.2442  419.550   10.051  214.205   68.958  424.008   10.160  186.900   33.468  272.152   3.2620 -85.25172 33.62614 
1 1 1   -4   -2   10 o  745.255   11.917  3194.87  101.639  3011.54  142.421  3385.14  145.096  721.498   17.248  765.265   16.567 -43.76697 23.91578 
1 1 1   -4   -2   11 o  327.103   4.5220  612.743   16.928  709.856   24.871  528.916   23.107  351.953   6.1746  303.768   6.6467 48.18457 9.072168 
1 1 1   -4   -2   12 o  252.759   2.9644  365.721   8.5750  429.961   12.856  314.228   11.510  274.011   4.0994  234.240   4.2934 39.77126 5.936193 
1 1 1   -4   -2   13 o  247.439   3.0119  350.526   8.5292  412.332   13.058  304.541   11.264  268.302   4.2527  230.580   4.2684 37.72211 6.025355 
1 1 1   -4   -2   14 o  198.343   3.1362  225.260   7.1191  321.207   11.459  164.954   9.0850  236.783   4.2287  169.661   4.6789 67.12195 6.306652 
1 1 1   -4   -2   15 o   65.568   15.505   26.053   11.452   26.058   11.558   25.789   84.649   65.565   15.625  100.265   42.516 -34.69981 45.29603 
1 1 1   -4   -2   16 o   55.583   10.811   18.478   6.6293   2.5785   12.222   25.106   7.8909   39.547   16.419   64.986   11.002 -25.43877 19.76467 
1 1 1   -4   -2   17 o   29.840   12.618   0.5349   7.4234   21.651   12.287 -11.6028   9.3158   59.634   17.111   24.996   11.893 34.63818 20.83816 
1 1 1   -4   -2   18 o  162.814   3.2895  152.000   6.1293  206.970   11.359  129.420   7.2802  189.690   5.2324  150.134   4.2371 39.55641 6.732823 
1 1 1   -4   -2   19 o  173.364   4.0121  172.788   7.9604  224.560   13.381  144.429   9.9035  197.093   5.9322  158.184   5.4705 38.90936 8.069542 
1 1 1   -4   -2   20 o   89.829   8.7184   48.060   8.8501   1.3534   17.720   63.581   10.215   43.050   18.852  103.430   8.7111 -60.37990 20.76759 
1 1 1   -4   -2   21 o  107.763   6.7078   68.387   8.2317   96.976   13.251   50.423   10.504  126.898   9.1867   90.708   10.301 36.18938 13.80260 
1 1 1   -4   -2   22 o   66.022   11.835   28.018   8.6140   77.997   14.255  -0.7323   10.811  111.331   11.346   32.441   14.442 78.88965 18.36599 
1 1 1   -4   -2   23 o   21.668   10.623 -14.7817   8.9515 -22.0646   13.492  -9.0555   11.964   25.926   12.775   28.674   13.595 -2.747932 18.65515 
1 1 1   -4   -1    1 o  295.115   4.9906  498.923   16.856  472.835   95.983  499.753   17.122  280.289   30.410  295.355   5.0653 -15.06598 30.82854 
1 1 1   -4   -1    2 o  169.274   0.5724  163.967   1.1088  153.310   1.5190  176.123   1.6223  163.679   0.8109  175.435   0.8080 -11.75595 1.144729 
1 1 1   -4   -1    3 o  294.906   3.5921  498.044   12.123  517.137   17.282  479.543   17.012  300.396   5.0268  289.262   5.1388 11.13455 7.188612 
1 1 1   -4   -1    4 o  197.655   1.2485  223.578   2.8242  259.069   4.8368  205.218   3.4788  212.748   1.9865  189.359   1.6053 23.38878 2.554043 
1 1 1   -4   -1    5 o  362.987   5.0350  755.372   20.916  819.721   30.099  695.275   29.088  377.812   6.9611  347.891   7.3058 29.92154 10.09113 
1 1 1   -4   -1    6 o  212.854   1.6844  259.308   4.1032  256.555   5.8624  261.952   5.7449  211.699   2.4197  213.917   2.3466 -2.217438 3.370666 
1 1 1   -4   -1    7 f  174.290   1.0024  173.834   1.9994  153.123   3.5756  183.257   2.4117  163.565   1.9101  178.949   1.1776 -15.38354 2.243958 
1 1 1   -4   -1    8 o  314.277   6.0825  566.169   21.877  565.723   22.166  582.949  135.977  314.145   6.1653  306.055   39.760 8.090179 40.23558 
1 1 1   -4   -1    9 o   96.488   3.3524   53.299   3.7019   4.6308   41.884   53.682   3.7164   70.951   29.986   96.834   3.3535 -25.88297 30.17285 
1 1 1   -4   -1   10 o  156.356   1.0002  139.898   1.7898  188.452   3.7575  125.650   2.0355  181.463   1.8093  148.178   1.2003 33.28452 2.171243 
1 1 1   -4   -1   11 o   73.994   3.5124   31.346   2.9744   27.446   3.6766   38.734   5.0604   69.066   4.6790   82.045   5.4199 -12.97887 7.160154 
1 1 1   -4   -1   12 o   89.768   4.0647   46.148   4.1758   32.068   6.5660   55.711   5.4111   74.342   7.8353   98.615   4.7945 -24.27338 9.185862 
1 1 1   -4   -1   13 o  342.378   5.1348  671.840   20.120  741.148   29.113  608.473   27.837  359.349   7.0790  325.545   7.4717 33.80463 10.29263 
1 1 1   -4   -1   14 o  314.975   5.5336  568.966   19.947  574.508   20.181  333.673  131.487  316.500   5.5714  216.435   53.410 100.0653 53.69972 
1 1 1   -4   -1   15 o   41.405   14.723   8.6711   8.7725   24.333   60.078   8.3299   8.8675   88.055   36.468   41.069   14.782 46.98547 39.34949 
1 1 1   -4   -1   16 o  281.543   4.1772  454.444   13.460  556.787   21.042  383.569   17.511  311.342   5.9053  258.411   5.9209 52.93112 8.362437 
1 1 1   -4   -1   17 o  209.156   3.4419  250.754   8.2388  253.995   12.873  248.505   10.722  210.250   5.3500  208.090   4.5023 2.160004 6.992404 
1 1 1   -4   -1   18 o   86.010   9.4524   43.627   9.1509   64.035   15.906   33.530   11.188  102.884   13.862   74.019   13.712 28.86472 19.49768 
1 1 1   -4   -1   19 o  187.670   4.6416  202.962   9.9692  184.678   17.460  211.806   12.143  177.511   8.5946  191.429   5.5428 -13.91798 10.22692 
1 1 1   -4   -1   20 o  103.622   15.522   69.456   17.841   70.450   18.052   27.638  117.085  104.313   15.601   75.961   37.469 28.35244 40.58672 
1 1 1   -4   -1   21 o  110.624   9.7304   74.730   12.194   69.284   81.007   74.857   12.334   72.176   34.541  110.637   9.8441 -38.46072 35.91631 
1 1 1   -4   -1   22 o  ?   ?  -46.5335   9.6783 -45.9024   14.036 -47.1056   13.363   21.500   10.915   20.461   10.414 1.038551 15.08618 
1 1 1   -4   -1   23 o   17.570   8.8957 -27.9170   8.9064 -14.6911   12.505 -41.5322   12.688   26.751   12.990   20.255   10.293 6.495396 16.57351 
1 1 1   -4    0    1 o  251.209   3.6019  361.338   10.355  345.620   75.205  361.641   10.455  239.840   27.921  251.314   3.6350 -11.47334 28.15686 
1 1 1   -4    0    2 o  463.012   6.7484  1229.80   35.759  1269.40   50.889  1191.17   50.259  469.842   9.4639  455.091   9.6499 14.75076 13.51612 
1 1 1   -4    0    3 f  264.596   2.9087  400.838   8.8079  432.679   12.747  371.748   12.184  274.834   4.0528  254.740   4.1793 20.09393 5.821640 
1 1 1   -4    0    4 o  141.588   0.6978  114.719   1.1308  115.662   1.6056  113.791   1.5927  142.166   0.9868  141.011   0.9869 1.155014 1.395665 
1 1 1   -4    0    5 o  117.798   0.9151   79.410   1.2337   70.648   1.7460   88.146   1.7435  111.105   1.3732  124.106   1.2275 -13.00045 1.841851 
1 1 1   -4    0    6 o  137.374   0.7830  107.993   1.2310  112.756   1.7859  103.682   1.6992  140.367   1.1117  134.601   1.1030 5.766144 1.566067 
1 1 1   -4    0    7 o  361.364   7.0634  749.352   29.212  749.352   29.212   0.0000   0.0000  361.364   7.0634  ?   ?  0.000000 7.063398 
1 1 1   -4    0    8 o  290.758   3.9188  484.121   13.040  477.965   18.320  490.444   18.566  288.796   5.5428  292.541   5.5454 -3.745453 7.840538 
1 1 1   -4    0    9 o  409.334   6.0723  960.334   28.446  1009.09   40.563  913.151   39.904  419.280   8.4533  398.808   8.7428 20.47180 12.16121 
1 1 1   -4    0   10 o  252.105   4.8461  364.050   13.982  421.229  110.409  363.118   14.096  261.269   38.042  251.780   4.8918 9.489227 38.35474 
1 1 1   -4    0   11 o  125.426   2.5540   90.048   3.6662   99.759   5.6324   82.909   4.8293  131.995   3.7285  120.336   3.5066 11.65843 5.118433 
1 1 1   -4    0   12 o  321.449   4.6881  591.974   17.247  596.117   24.645  587.998   24.144  322.377   6.6798  320.185   6.5888 2.192535 9.382510 
1 1 1   -4    0   13 o  221.014   3.1259  279.698   7.9067  328.507   12.258  244.925   10.347  239.442   4.4734  206.755   4.3727 32.68637 6.255513 
1 1 1   -4    0   14 o  148.471   4.7840  126.372   8.1289  126.726   8.1619   82.780   90.533  148.678   4.7967  120.677   46.464 28.00108 46.71085 
1 1 1   -4    0   15 o   95.522   6.5104   52.669   7.0747  100.891   10.640   14.448   9.4721  132.277   7.0536   49.616   15.226 82.66115 16.78013 
1 1 1   -4    0   16 o  417.147   6.4143  1000.74   30.622  1076.02   44.931  935.448   41.846  431.460   9.0992  402.295   9.0890 29.16464 12.86102 
1 1 1   -4    0   17 o  176.506   5.0193  179.012   10.139  229.142   17.419  153.323   12.469  199.156   7.6423  163.092   6.6805 36.06403 10.15056 
1 1 1   -4    0   18 o  ?   ?  -50.2168   10.717 -23.1395   18.553 -63.7751   13.129   34.318   16.452  ?   ?  0.000000 16.45166 
1 1 1   -4    0   19 o  147.994   6.0756  127.087   10.290  130.604   18.996  125.626   12.242  147.133   11.370  146.695   7.2919 0.4378662 13.50697 
1 1 1   -4    0   20 o   82.444   11.315   42.218   10.395   14.035   15.882   63.337   13.748   49.304   19.327  100.633   12.186 -51.32946 22.84761 
1 1 1   -4    0   21 o   21.255   10.526 -19.5982   9.5729 -18.5082   13.330 -20.7589   13.756   27.288   13.287   27.118   13.268 0.1696930 18.77717 
1 1 1   -4    0   22 o  101.330   7.7787   62.354   8.9519   61.595   12.585   63.130   12.736   97.511   11.499   98.741   11.485 -1.230110 16.25163 
1 1 1   -4    0   23 o   40.067   15.087   11.278   9.4123 -23.9641   13.056   49.420   13.582   24.230   12.049   82.051   15.017 -57.82119 19.25364 
1 1 1   -4    1    1 o   30.640   9.0589   5.4718   3.3983  -9.1422   28.458   5.6832   3.4228   52.828   23.479   31.151   9.0580 21.67730 25.16577 
1 1 1   -4    1    2 o  400.596   5.6400  920.114   25.858  865.766   36.062  977.625   37.096  388.175   8.1175  412.543   7.8571 -24.36829 11.29724 
1 1 1   -4    1    3 o  157.087   0.6791  141.208   1.2209  151.164   1.7693  132.157   1.6870  162.527   0.9512  151.966   0.9700 10.56114 1.358551 
1 1 1   -4    1    4 o  102.646   0.9344   60.296   1.0977   68.056   1.6392   53.986   1.4781  109.048   1.3135   97.124   1.3297 11.92387 1.869067 
1 1 1   -4    1    5 o  191.827   1.7132  210.615   3.7612  236.467   5.5445  188.576   5.1193  203.238   2.3837  181.492   2.4646 21.74663 3.428787 
1 1 1   -4    1    6 o  348.053   5.0539  694.403   20.131  694.857   28.435  693.947   28.506  347.867   7.1423  347.635   7.1649 0.2316895 10.11670 
1 1 1   -4    1    7 o  386.352   7.4551  856.822   32.964  860.271   33.600  768.336  170.175  387.108   7.5842  346.268   43.930 40.83957 44.58035 
1 1 1   -4    1    8 o  581.187   12.729  1948.32   84.668  1946.14  342.494  1948.47   87.380  541.021   56.132  581.057   13.140 -40.03558 57.64914 
1 1 1   -4    1    9 o  119.510   2.1834   81.746   2.9863  102.474   4.5522   66.087   3.9567  133.794   2.9729  107.441   3.2179 26.35225 4.380989 
1 1 1   -4    1   10 o  363.925   5.2699  758.810   21.949  762.740   31.088  754.905   30.993  364.640   7.4496  362.760   7.4653 1.879608 10.54645 
1 1 1   -4    1   11 o   38.790   10.580   8.9351   4.8267   12.425   7.0857   5.9138   6.5929   45.811   12.943   35.196   12.735 10.61490 18.15752 
1 1 1   -4    1   12 f  494.850   7.7285  1406.29   43.769  1452.02   62.162  1361.34   61.639  501.966   10.821  485.956   11.083 16.01031 15.48930 
1 1 1   -4    1   13 o  217.508   4.4800  271.125   11.152  271.165   11.210  267.360  110.008  217.522   4.5029  195.747   49.170 21.77579 49.37610 
1 1 1   -4    1   14 o  117.218   7.3962   79.322   9.8712   51.140   82.497   79.732   9.9426  106.383   43.247  117.516   7.4310 -11.13342 43.88099 
1 1 1   -4    1   15 f  295.645   4.4389  501.247   15.019  561.046   24.379  464.669   19.067  312.322   6.8205  284.424   5.8576 27.89774 8.990616 
1 1 1   -4    1   16 o  121.296   6.9638   85.034   9.6265  127.207   17.487   66.695   11.531  147.634   10.416  106.878   9.5271 40.75590 14.11619 
1 1 1   -4    1   17 o  109.902   7.3355   70.128   9.1734   88.373   16.830   62.417   10.942  121.985   12.219  103.174   9.3687 18.81124 15.39758 
1 1 1   -4    1   18 o  139.203   6.3383  112.187   10.098   58.772   17.966  136.850   12.208   96.308   16.918  153.566   6.9464 -57.25749 18.28818 
1 1 1   -4    1   19 o  141.733   11.915  122.953   19.148  126.556   19.417  -4.3719  115.419  143.815   11.904   74.383   36.786 69.43155 38.66423 
1 1 1   -4    1   20 o   74.675   10.018   34.437   8.3455  -3.8987   11.855   72.103   11.751   32.077   14.620  108.776   9.5352 -76.69844 17.45483 
1 1 1   -4    1   21 o   38.125   14.973   8.0709   9.5481 -16.7550   13.299   34.486   13.717   27.548   13.381   68.079   17.508 -40.53072 22.03576 
1 1 1   -4    1   22 o   52.593   13.919   19.803   8.5082 -39.1141   11.927   80.859   12.141   19.657   9.9877  113.256   9.4534 -93.59958 13.75216 
1 1 1   -4    2    1 o  172.289   0.6538  169.861   1.2891  169.252   1.8301  170.461   1.8161  171.977   0.9299  172.591   0.9194 -0.6134949 1.307672 
1 1 1   -4    2    2 o  607.180   9.6727  2123.66   67.215  2061.51   94.667  2186.84   95.450  596.148   13.875  614.178   13.580 -18.02966 19.41468 
1 1 1   -4    2    3 o   89.760   1.1432   46.108   1.1744   55.291   1.4601   29.283   1.9764   98.291   1.2979   71.519   2.4146 26.77225 2.741384 
1 1 1   -4    2    4 o   79.542   1.7020   36.213   1.5494   28.834   1.7579   61.896   3.2796   70.972   2.1643  103.972   2.7562 -32.99991 3.504358 
1 1 1   -4    2    5 o  178.408   0.7279  182.143   1.4863  180.391   1.9238  184.736   2.3408  177.545   0.9468  179.668   1.1384 -2.122757 1.480668 
1 1 1   -4    2    6 o   57.954   6.0302   19.471   3.9410   38.400   6.0452   5.4800   5.1972   81.548   6.5322   32.615   11.355 48.93335 13.09941 
1 1 1   -4    2    7 o  257.641   3.3718  380.072   9.9421  382.674   14.175  377.553   13.948  258.440   4.7926  256.707   4.7477 1.732269 6.746059 
1 1 1   -4    2    8 o  357.295   5.0913  731.443   20.819  711.047   29.318  752.188   29.568  352.042   7.2769  362.101   7.1349 -10.05954 10.19118 
1 1 1   -4    2    9 f  328.127   4.4728  616.680   16.797  631.755   23.940  602.064   23.572  331.960   6.3015  324.060   6.3559 7.899811 8.950235 
1 1 1   -4    2   10 o  181.788   1.7178  189.131   3.5739  200.217   5.2831  179.777   4.8529  187.026   2.4683  177.224   2.3927 9.802414 3.437600 
1 1 1   -4    2   11 o  134.615   2.4662  103.729   3.7994  106.063   5.4073  101.453   5.3397  136.098   3.4716  133.107   3.5053 2.991425 4.933476 
1 1 1   -4    2   12 o  542.972   8.3414  1695.15   51.834  1675.41   73.166  1715.04   73.443  538.481   11.872  544.854   11.778 -6.373047 16.72351 
1 1 1   -4    2   13 o   70.589   9.4813   29.233   7.4659   16.541   13.127   35.302   9.0770   54.295   18.062   77.495   10.505 -23.19945 20.89459 
1 1 1   -4    2   14 o   61.857   11.524   22.883   7.8581   70.514   13.657  -0.6937   9.6081  109.796   11.017   32.751   14.115 77.04449 17.90533 
1 1 1   -4    2   15 o   70.828   11.744   29.942   9.1864   50.777   20.044   24.402   10.336   90.346   19.922   63.244   14.579 27.10218 24.68625 
1 1 1   -4    2   16 o   91.900   9.0729   49.431   9.4180   6.2970   18.469   64.590   10.948   49.249   20.291  105.137   9.1915 -55.88812 22.27602 
1 1 1   -4    2   17 o   70.226   11.037   29.645   8.5776  -6.3334   18.862   39.025   9.6310   41.700   18.779   80.893   10.663 -39.19260 21.59524 
1 1 1   -4    2   18 o  111.790   14.723   77.985   18.378   78.765   18.597   45.506  119.996  112.285   14.835   86.761   41.657 25.52417 44.22003 
1 1 1   -4    2   19 o   63.384   15.638   26.904   11.273 -11.4396   73.206   27.836   11.410   63.234   30.867   64.500   15.622 -1.265804 34.59484 
1 1 1   -4    2   20 o   17.115   8.6733 -28.5714   8.5911 -32.5138   13.036 -25.5442   11.423   22.910   11.490   22.363   11.145 0.5466919 16.00733 
1 1 1   -4    2   21 o   64.207   13.180   28.242   9.3605   34.021   14.242   23.848   12.420   65.539   18.292   55.321   17.506 10.21776 25.31920 
1 1 1   -4    2   22 o  130.768   7.0699  104.295   10.541  -4.9447   81.567  106.150   10.631   47.688   24.394  131.933   7.0661 -84.24564 25.39660 
1 1 1   -4    3    1 o  236.511   2.1367  320.197   5.7836  347.204   8.6158  298.045   7.8030  246.240   3.0573  228.146   2.9885 18.09357 4.275298 
1 1 1   -4    3    2 f  390.611   5.6478  875.302   25.248  852.153   35.446  899.143   35.971  384.910   8.0466  395.405   7.9490 -10.49460 11.31079 
1 1 1   -4    3    3 o  187.224   1.0833  200.600   2.3211  194.004   2.6993  219.319   4.5470  184.116   1.2810  195.741   2.0298 -11.62440 2.400220 
1 1 1   -4    3    4 o  259.011   3.0633  384.166   9.0804  402.491   13.042  366.925   12.650  265.023   4.2999  253.037   4.3684 11.98605 6.129585 
1 1 1   -4    3    5 o  165.971   1.2911  157.646   2.4524  146.167   3.3469  170.956   3.6039  159.805   1.8300  172.826   1.8220 -13.02068 2.582419 
1 1 1   -4    3    6 o  188.366   2.8432  203.135   6.1293  203.082   6.1477  211.948   79.250  188.342   2.8521  181.381   39.312 6.960449 39.41562 
1 1 1   -4    3    7 o   57.748   8.0075   19.510   5.1497   31.276   49.836   19.383   5.1774   87.555   34.259   57.544   8.0848 30.01079 35.20006 
1 1 1   -4    3    8 o  459.979   6.5876  1213.34   34.679  1217.26   48.996  1209.41   49.090  460.228   9.3023  458.731   9.3506 1.496826 13.18963 
1 1 1   -4    3    9 o  277.945   3.4169  442.320   10.869  442.297   15.435  442.342   15.308  277.856   4.8539  277.873   4.8137 -0.1678467E-01 6.836095 
1 1 1   -4    3   10 o   54.214   6.0252   17.059   3.6751   42.764   6.4314   4.5947   4.4783   86.098   6.5767   30.073   10.536 56.02535 12.42019 
1 1 1   -4    3   11 o   92.430   4.1441   48.942   4.3838   48.247   8.4693   49.196   5.1235   91.262   8.1962   92.524   4.8555 -1.262032 9.526478 
1 1 1   -4    3   12 o  423.370   9.6139  1033.28   46.582  1028.10   47.465  1168.64  242.649  422.240   9.8223  406.574   53.443 15.66623 54.33839 
1 1 1   -4    3   13 o  158.437   4.3391  143.906   7.8678   88.134   15.603  162.923   9.1109  122.857   11.221  168.552   4.7231 -45.69427 12.17446 
1 1 1   -4    3   14 o  296.335   4.5894  503.753   15.565  389.221   23.983  587.093   20.458  259.804   8.0660  319.717   5.5912 -59.91336 9.814390 
1 1 1   -4    3   15 o   73.437   11.045   32.074   8.9956   31.072   20.992   32.300   9.9562   71.163   22.785   73.388   12.289 -2.225266 25.88791 
1 1 1   -4    3   16 o  109.393   7.6940   69.597   9.5713  103.490   18.851   57.825   11.110  131.896   12.643   99.111   9.9281 32.78539 16.07549 
1 1 1   -4    3   17 o  129.145   5.3650   96.220   7.9295   70.216   16.031  104.644   9.1238  107.396   13.329  134.559   5.9247 -27.16212 14.58666 
1 1 1   -4    3   18 o   90.107   9.1673   48.619   9.3220   36.935   18.757   52.452   10.743   72.079   21.275   93.123   10.250 -21.04398 23.61488 
1 1 1   -4    3   19 o   39.478   15.427   8.1631   10.095   67.474   20.362 -11.1641   11.624   96.853   19.049   27.940   13.291 68.91357 23.22734 
1 1 1   -4    3   20 o   24.905   12.241 -19.5147   12.132 -10.1243   62.922 -19.8773   12.364   52.196   26.036   25.108   12.344 27.08795 28.81448 
1 1 1   -4    3   21 o  106.331   9.5760   71.997   11.528   26.651   71.128   73.220   11.683   51.384   25.910  107.179   9.6270 -55.79441 27.64054 
1 1 1   -4    3   22 o   79.198   12.448   44.611   10.910 -58.9516   69.507   47.227   11.047   40.820   20.980   81.858   12.162 -41.03818 24.25025 
1 1 1   -4    4    1 o  224.355   3.5033  288.314   8.9951  288.314   8.9951   0.0000   0.0000  224.355   3.5033  ?   ?  0.000000 3.503258 
1 1 1   -4    4    2 o  347.848   5.0583  693.802   20.137  715.325   28.455  672.207   28.502  352.863   7.0461  342.017   7.2816 10.84592 10.13253 
1 1 1   -4    4    3 o  147.531   0.8178  124.553   1.3808  122.785   1.9412  126.364   1.9646  146.476   1.1580  148.596   1.1553 -2.119797 1.635719 
1 1 1   -4    4    4 o  465.698   6.9482  1245.07   37.032  1277.39   52.633  1213.39   52.112  470.955   9.7651  458.958   9.9213 11.99652 13.92083 
1 1 1   -4    4    5 o  332.224   4.2352  632.271   16.103  604.872   22.385  661.654   23.181  324.765   6.0227  339.674   5.9632 -14.90906 8.475411 
1 1 1   -4    4    6 o  140.887   1.6649  113.600   2.6844  130.782   62.878  113.568   2.6869  142.983   37.837  140.867   1.6666 2.115631 37.87326 
1 1 1   -4    4    7 o  276.106   3.2755  436.477   10.350  438.672   14.645  434.287   14.630  276.723   4.6244  275.335   4.6427 1.387970 6.552870 
1 1 1   -4    4    8 o  303.205   4.0684  526.511   14.117  498.459   19.941  554.698   19.989  294.879   5.9089  311.097   5.6143 -16.21741 8.150805 
1 1 1   -4    4    9 o   98.446   2.8752   55.482   3.2394   78.474   8.2020   51.233   3.5260  116.826   6.1563   94.595   3.2570 22.23052 6.964755 
1 1 1   -4    4   10 o  104.452   3.4809   62.477   4.1610   2.1072   9.2040   77.986   4.6650   34.718   14.317  116.697   3.4929 -81.97878 14.73683 
1 1 1   -4    4   11 o  139.681   6.9113  112.053   11.048  111.954   11.091  124.903  126.271  139.617   6.9410  141.507   54.764 -1.889694 55.20224 
1 1 1   -4    4   12 o  336.908   7.2266  652.698   27.864  690.116  165.270  651.603   28.269  314.368   47.410  336.600   7.3383 -22.23184 47.97453 
1 1 1   -4    4   13 o  213.490   4.5202  261.412   11.044  174.126   16.171  337.723   15.120  173.791   8.1302  242.531   5.4473 -68.74033 9.786357 
1 1 1   -4    4   14 o  199.438   4.9112  228.370   11.210  139.745   19.015  275.576   13.878  154.661   10.811  218.984   5.5374 -64.32286 12.14646 
1 1 1   -4    4   15 o   61.758   15.021   23.554   10.515   18.208   20.043   25.584   12.351   59.265   22.074   64.132   16.673 -4.866913 27.66328 
1 1 1   -4    4   16 o   86.051   11.762   44.499   11.280   4.4049   17.827   71.271   14.567   46.585   19.619  109.200   11.846 -62.61464 22.91789 
1 1 1   -4    4   17 o   29.107   14.512 -45.1411   19.439 -45.1411   19.439   0.0000   0.0000   29.107   14.512  ?   ?  0.000000 14.51161 
1 1 1   -4    4   18 o  107.295   12.115   71.934   14.616 -82.6403   98.681   75.401   14.779   60.546   30.528  110.010   11.930 -49.46387 32.77613 
1 1 1   -4    4   19 o   29.655   14.244 -13.9288   14.061   0.0000   0.0000 -13.9288   14.061  ?   ?    29.655   14.244 0.000000 14.24424 
1 1 1   -4    4   20 f   32.478   15.222  -5.1829   14.242   0.0000   0.0000  -5.1829   14.242  ?   ?    32.478   15.222 0.000000 15.22226 
1 1 1   -4    4   21 o  ?   ?  -73.0688   15.908   0.0000   0.0000 -73.0688   15.908  ?   ?   ?   ?  0.000000      ? 
1 1 1   -4    4   22 o   41.329   21.512 -10.0408  175.796   0.0000   0.0000 -10.0408  175.796  ?   ?    41.329   21.512 0.000000 21.51179 
1 1 1   -4    5    1 o  116.836   0.8980   78.117   1.2008   67.247   1.9311   84.969   1.5332  108.396   1.5567  121.851   1.0995 -13.45430 1.905777 
1 1 1   -4    5    2 o  116.005   0.9244   77.010   1.2272   91.065   1.8809   66.592   1.6194  126.144   1.3029  107.870   1.3117 18.27354 1.848842 
1 1 1   -4    5    3 o  466.312   7.0918  1248.29   37.847  1197.88   52.433  1303.12   54.686  456.065   10.046  475.677   10.045 -19.61270 14.20656 
1 1 1   -4    5    4 o  312.793   4.1663  560.442   14.914  539.678   20.806  582.386   21.390  306.782   5.9261  318.697   5.8646 -11.91464 8.337388 
1 1 1   -4    5    5 o  199.568   2.1369  227.960   4.8807  307.052   7.8771  178.677   6.2180  231.587   2.9720  176.659   3.0755 54.92825 4.276900 
1 1 1   -4    5    6 o  316.929   4.3476  575.341   15.769  617.144   22.917  537.748   21.732  328.083   6.1035  306.243   6.2007 21.83990 8.700684 
1 1 1   -4    5    7 o  179.108   2.4584  183.626   5.0393  169.188   6.7004  202.429   7.6463  171.898   3.4059  188.023   3.5534 -16.12502 4.922071 
1 1 1   -4    5    8 o  341.315   4.8644  667.477   19.001  569.726   26.138  777.038   27.672  315.088   7.2483  368.069   6.5691 -52.98187 9.782180 
1 1 1   -4    5    9 o  384.494   8.7883  849.919   38.672  849.919   38.672   0.0000   0.0000  384.494   8.7883  ?   ?  0.000000 8.788276 
1 1 1   -4    5   10 o  180.520   3.1651  186.611   6.5391  165.321   10.074  202.113   8.5963  169.805   5.1837  187.827   3.9990 -18.02161 6.547004 
1 1 1   -4    5   11 o  124.422   8.5492   89.586   12.100   89.586   12.100   0.0000   0.0000  124.422   8.5492  ?   ?  0.000000 8.549223 
1 1 1   -4    5   12 o  271.430   4.5287  422.536   14.068  281.957   20.022  559.608   19.771  221.215   7.9084  312.195   5.5334 -90.97992 9.652064 
1 1 1   -4    5   13 o   90.920   10.009   48.489   10.242   6.1400   17.267   71.477   12.722   48.181   19.708  110.555   10.169 -62.37401 22.17698 
1 1 1   -4    5   14 o   24.010   11.849 -25.1959   11.763 -133.6917   24.384   7.7119   13.429  ?   ?    45.031   17.734 0.000000 17.73384 
1 1 1   -4    5   15 o   50.972   16.694   15.414   11.230 -16.2854   19.414   31.356   13.768   38.069   17.820   70.478   17.217 -32.40839 24.77866 
1 1 1   -4    5   16 o   92.117   43.345   56.752  117.443   0.0000   0.0000   56.752  117.443  ?   ?    92.117   43.345 0.000000 43.34544 
1 1 1   -4    5   17 o   27.029   13.260 -24.4022   14.028 -58.6501   92.492 -23.5959   14.192   64.171   31.938   27.508   13.462 36.66280 34.65905 
1 1 1   -4    5   18 o   45.124   18.369   11.210   14.907 -16.3346   76.979   12.283   15.195   58.018   28.918   46.125   18.628 11.89316 34.39806 
1 1 1   -4    5   19 o   36.756   16.393   2.6760   13.998 -25.9177   75.546   3.6926   14.244   50.467   25.590   37.571   16.659 12.89526 30.53466 
1 1 1   -4    5   20 o  104.477   12.120   74.890   14.222 -65.1391   84.012   79.022   14.430   44.299   22.775  107.622   11.916 -63.32331 25.70399 
1 1 1   -4    5   21 o   42.341   22.026 -50.0424  161.733   0.0000   0.0000 -50.0424  161.733  ?   ?    42.341   22.026 0.000000 22.02624 
1 1 1   -4    6    1 o  152.683   0.7303  133.401   1.2762  124.540   1.8354  141.696   1.7756  147.521   1.0871  157.356   0.9860 -9.834320 1.467648 
1 1 1   -4    6    2 f  324.848   4.3678  604.516   16.238  668.760   23.740  548.029   22.261  341.498   6.0743  309.116   6.2924 32.38232 8.745942 
1 1 1   -4    6    3 o  667.225   10.542  2563.08   80.497  2540.26  113.743  2585.98  113.936  662.183   15.009  668.174   14.900 -5.991455 21.14865 
1 1 1   -4    6    4 o  361.585   7.4047  750.334   30.642  750.334   30.642   0.0000   0.0000  361.585   7.4047  ?   ?  0.000000 7.404744 
1 1 1   -4    6    5 o  165.183   2.5914  156.189   4.8988  102.206   68.078  156.470   4.9115  128.223   41.031  165.331   2.5958 -37.10829 41.11315 
1 1 1   -4    6    6 o  125.669   2.9619   90.412   4.2599   78.297   6.7627   98.381   5.4848  116.896   5.0550  131.075   3.6563 -14.17899 6.238750 
1 1 1   -4    6    7 o  414.834   6.0758  986.722   28.846  863.047   39.807  1123.46   41.857  387.505   8.9761  442.266   8.2697 -54.76093 12.20487 
1 1 1   -4    6    8 o  117.923   3.5175   79.633   4.7471   33.761   6.5852  129.258   6.8493   76.298   7.6444  150.222   3.9839 -73.92450 8.620255 
1 1 1   -4    6    9 o  263.767   3.8831  398.551   11.722  307.362   16.452  492.580   16.706  231.437   6.2113  293.132   4.9798 -61.69504 7.961016 
1 1 1   -4    6   10 o   85.388   12.690   43.201   12.024   43.808   12.061 -55.9234  154.111   86.012   12.629  108.504   50.599 -22.49239 52.15112 
1 1 1   -4    6   11 o  123.493   6.0528   87.615   8.5546   13.061   15.700  119.095   10.202   52.499   19.540  143.966   6.1919 -91.46768 20.49772 
1 1 1   -4    6   12 o   71.484   11.888   30.529   9.3843   73.713   19.436   17.402   10.716  110.712   15.787   53.860   16.124 56.85216 22.56606 
1 1 1   -4    6   13 o  262.538   5.8675  396.593   17.630  351.659  139.605  397.321   17.772  193.292   58.274  262.769   5.9097 -69.47643 58.57298 
1 1 1   -4    6   14 o  195.925   6.2573  221.406   14.031  152.626  124.168  222.296   14.121  125.021   52.155  196.311   6.2853 -71.28969 52.53237 
1 1 1   -4    6   15 o   81.192   15.130   41.166   13.541   53.843  112.715   40.980   13.640   94.306   43.739   80.938   15.286 13.36769 46.33292 
1 1 1   -4    6   16 o  158.430   7.0309  146.576   12.748   81.377  114.706  147.391   12.828   86.539   41.329  158.858   7.0556 -72.31944 41.92652 
1 1 1   -4    6   17 o   64.130   17.043   28.826   12.722   31.644  102.207   28.782   12.822   67.895   33.756   64.008   17.155 3.887100 37.86459 
1 1 1   -4    6   18 o   23.899   11.922 -28.1190   13.202 -18.1870   76.382 -28.4248   13.404   52.938   26.713   24.085   12.014 28.85284 29.29050 
1 1 1   -4    6   19 o   22.162   11.266 -46.5760   15.282 -59.0216   76.726 -46.0619   15.594   44.740   22.942   22.575   11.466 22.16484 25.64723 
1 1 1   -4    6   20 f   44.086   22.947 -14.5962  200.045   0.0000   0.0000 -14.5962  200.045  ?   ?    44.086   22.947 0.000000 22.94667 
1 1 1   -4    7    1 o  386.270   5.6639  855.167   25.038  803.914   35.028  908.715   35.804  374.188   8.1796  397.882   7.8628 -23.69415 11.34591 
1 1 1   -4    7    2 o  170.100   1.5073  165.586   2.9342  139.039   4.4890  185.389   3.8772  155.853   2.5168  179.978   1.8823 -24.12498 3.142802 
1 1 1   -4    7    3 o  226.966   2.8336  294.894   7.3604  269.544   10.473  319.634   10.346  216.939   4.2183  236.256   3.8266 -19.31732 5.695338 
1 1 1   -4    7    4 o  347.712   6.1599  693.167   24.513  550.658  140.784  697.623   24.893  294.563   43.031  348.820   6.2356 -54.25696 43.48044 
1 1 1   -4    7    5 o  278.000   5.8672  443.026   18.667  443.026   18.667   0.0000   0.0000  278.000   5.8672  ?   ?  0.000000 5.867173 
1 1 1   -4    7    6 o  147.532   2.4795  124.591   4.1864  107.022   7.1315  133.829   5.1712  136.680   4.5591  152.893   2.9554 -16.21294 5.433181 
1 1 1   -4    7    7 o  100.061   4.3938   57.361   5.0316   51.968   8.8768   59.914   6.1075   94.741   8.2698  102.104   5.2443 -7.362946 9.792428 
1 1 1   -4    7    8 o  194.606   3.4861  216.904   7.7642  194.044   12.767  230.320   9.7808  183.899   6.0661  200.490   4.2627 -16.59077 7.414062 
1 1 1   -4    7    9 o   47.260   18.352   8.6260   14.218   8.7702   14.254 -20.1183  201.299   47.426   18.387  125.946   58.427 -78.52025 61.25187 
1 1 1   -4    7   10 o   31.263   14.134  -5.5822   10.806   35.430   78.583  -6.3727   10.910   98.274   41.278   30.946   14.074 67.32806 43.61133 
1 1 1   -4    7   11 o   40.575   16.584   4.0181   12.215 -45.5438   81.601   5.1541   12.354   78.080   36.545   41.744   16.818 36.33583 40.22908 
1 1 1   -4    7   12 o   57.848   17.252   20.387   12.284   18.099   90.084   20.430   12.400   93.327   41.607   57.928   17.346 35.39900 45.07778 
1 1 1   -4    7   13 o   72.183   15.119   32.200   12.089   66.066   99.831   31.696   12.179  103.493   45.048   71.544   15.335 31.94981 47.58681 
1 1 1   -4    7   14 o   39.157   16.850   0.7133   13.652   25.774   97.412   0.2112   13.788   88.506   40.912   38.990   16.856 49.51531 44.24809 
1 1 1   -4    7   15 o   94.327   12.335   54.543   12.997   40.938  106.905   54.747   13.094   83.666   39.940   94.467   12.412 -10.80100 41.82454 
1 1 1   -4    7   16 o   56.551   17.607   22.078   12.615   8.6885  113.810   22.245   12.693   69.374   34.668   56.732   17.661 12.64164 38.90753 
1 1 1   -4    7   17 o   55.453   18.834   23.682   14.271   30.865   85.467   23.476   14.474   59.803   29.909   55.167   18.963 4.636314 35.41406 
1 1 1   -4    7   18 o   29.180   13.773  -6.4982   12.026  -4.6801   78.033  -6.5424   12.171   49.130   25.020   29.330   13.848 19.80048 28.59668 
1 1 1   -4    7   19 o   27.978   13.605 -11.8472   13.851 -22.7066   85.576 -11.5551   14.036   43.347   22.320   28.258   13.731 15.08860 26.20594 
1 1 1   -4    8    1 o   76.311   4.6483   33.479   4.0403   24.268   7.4806   37.273   4.8007   64.131   10.560   80.487   5.2403 -16.35560 11.78858 
1 1 1   -4    8    2 o  400.308   5.8745  918.449   26.913  833.540   37.676  1006.91   38.457  381.000   8.6406  418.853   8.0226 -37.85303 11.79080 
1 1 1   -4    8    3 o  114.649   2.8995   75.246   3.8045   12.457   7.9956   93.623   4.3255   46.260   13.946  127.883   2.9555 -81.62364 14.25564 
1 1 1   -4    8    4 o  230.553   2.7966  304.289   7.3792  288.224   12.144  313.692   9.2910  224.300   4.7309  234.063   3.4684 -9.762711 5.866137 
1 1 1   -4    8    5 o   95.240   5.9102   52.207   6.4102   17.895   54.394   52.690   6.4552   84.201   34.771   95.680   5.9242 -11.47984 35.27242 
1 1 1   -4    8    7 f  156.612   3.4312  140.478   6.1500  164.845   81.366  140.338   6.1677  155.902   43.794  156.534   3.4428 -0.6317902 43.92960 
1 1 1   -4    8    8 o  215.466   4.8465  266.232   11.951  355.963  116.721  265.282   12.014  225.313   46.795  215.078   4.8809 10.23540 47.04886 
1 1 1   -4    8    9 o  103.424   8.7701   62.156   10.283   5.2024   70.248   63.403   10.395   85.481   37.482  104.461   8.7762 -18.98073 38.49588 
1 1 1   -4    8   10 f  290.992   5.9829  486.806   19.925  480.671  140.628  486.932   20.128  248.984   51.065  291.016   6.0434 -42.03218 51.42167 
1 1 1   -4    8   11 o  104.288   8.8992   63.452   10.520   51.102   89.184   63.627   10.594  101.606   43.378  104.421   8.9512 -2.814629 44.29223 
1 1 1   -4    8   12 o  213.398   5.7656  262.275   14.081  223.718  117.023  262.841   14.184  149.550   53.712  213.620   5.8018 -64.06944 54.02442 
1 1 1   -4    8   13 o   48.161   17.267   12.743   12.089   43.106   94.404   12.237   12.189   92.135   41.703   47.691   17.306 44.44359 45.15173 
1 1 1   -4    8   14 o   84.168   38.590   46.653   84.218   1.0653  100.709  152.680  153.586   78.780   37.912  100.425   47.922 -21.64574 61.10497 
1 1 1   -4    8   15 o   95.327   11.062   55.912   11.844 -63.5053  104.420   57.468   11.921   64.244   32.262   96.716   10.964 -32.47141 34.07380 
1 1 1   -4    8   16 o   27.472   13.189 -12.8253   12.023   70.178   90.489 -14.3168   12.130   65.663   32.491   27.025   13.044 38.63792 35.01123 
1 1 1   -4    8   17 o   21.083   10.543 -24.0125   10.610   44.104   77.894 -25.3003   10.710   54.061   27.241   20.892   10.469 33.16979 29.18358 
1 1 1   -4    8   18 o   37.618   15.616   9.6671   11.054 -46.8942   87.302   10.589   11.144   43.107   22.213   38.451   15.793 4.656448 27.25522 
1 1 1   -4    8   19 o   40.975   21.338   59.624  204.079   0.0000   0.0000   59.624  204.079  ?   ?    40.975   21.338 0.000000 21.33846 
1 1 1   -4    9    1 f  186.726   2.1796  199.559   4.6579  206.622   78.779  199.534   4.6660  180.820   39.199  186.714   2.1836 -5.893951 39.25944 
1 1 1   -4    9    2 o  274.530   70.373  552.181  222.134   0.0000   0.0000  552.181  222.134  ?   ?   274.530   70.373 0.000000 70.37320 
1 1 1   -4    9    3 o  188.092   2.1993  202.498   4.7343  189.652   79.630  202.543   4.7427  171.460   41.113  188.113   2.2030 -16.65370 41.17153 
1 1 1   -4    9    4 o  129.781   2.1277   96.406   3.1602  136.972   69.347   96.322   3.1635  145.424   40.283  129.724   2.1309 15.69969 40.33926 
1 1 1   -4    9    5 o  223.754   3.5592  286.739   9.1144  223.515   95.951  287.314   9.1558  181.633   46.085  223.978   3.5718 -42.34569 46.22319 
1 1 1   -4    9    6 o   47.157   13.547   13.211   7.6977 -15.7766   66.882   13.600   7.7492   79.474   35.610   47.781   13.548 31.69356 38.10021 
1 1 1   -4    9    8 o   22.038   10.993 -29.1508   11.214 -61.0462   66.484 -28.2168   11.377   67.435   31.994   22.568   11.227 44.86628 33.90635 
1 1 1   -4    9    9 o   33.663   14.582  -1.0107   10.361   51.273   85.179  -1.7959   10.439  102.999   43.102   33.187   14.503 69.81136 45.47665 
1 1 1   -4    9   10 o   24.778   12.167 -23.5213   11.898   4.3050   90.548 -24.0102   12.002   90.122   40.813   24.791   12.183 65.33141 42.59245 
1 1 1   -4    9   11 o   93.723   12.468   52.615   13.041   52.784  102.680   52.613   13.148  100.824   44.714   93.684   12.581 7.139832 46.45058 
1 1 1   -4    9   12 o  170.115   6.1494  167.166   11.972   3.0913  107.906  169.211   12.047   87.486   41.282  171.152   6.1501 -83.66671 41.73798 
1 1 1   -4    9   13 o   92.255   45.922   57.117  191.545   0.0000   0.0000   57.117  191.545  ?   ?    92.255   45.922 0.000000 45.92235 
1 1 1   -4    9   14 o  132.883   7.6596  104.342   11.599 -21.9035  109.108  105.785   11.665   69.237   34.496  133.808   7.6493 -64.57085 35.33414 
1 1 1   -4    9   15 o   25.631   12.588 -21.0427   12.751  -9.6604   95.397 -21.2497   12.866   59.827   30.147   25.726   12.637 34.10132 32.68796 
1 1 1   -4    9   16 o   35.849   15.398   5.0046   11.359   64.017   88.003   4.0048   11.455   56.358   28.467   35.178   15.286 21.18024 32.31123 
1 1 1   -4    9   17 o   45.545   14.971   16.446   9.0284  -5.8844   91.132   16.667   9.0731   45.367   23.345   45.812   15.005 -0.4457703 27.75122 
1 1 1   -4    9   18 o   41.602   21.645   57.183  160.419   0.0000   0.0000   57.183  160.419  ?   ?    41.602   21.645 0.000000 21.64503 
1 1 1   -4   10    1 o  151.219   68.217   3.8079  250.155   0.0000   0.0000   3.8079  250.155  ?   ?   151.219   68.217 0.000000 68.21711 
1 1 1   -4   10    2 o  108.891   3.7732   67.905   4.7022   40.834   64.824   68.048   4.7146   98.728   38.936  109.005   3.7792 -10.27719 39.11942 
1 1 1   -4   10    3 o  106.995   4.5428   65.595   5.5627  -1.2276   64.160   66.101   5.5837   82.903   36.100  107.407   4.5425 -24.50319 36.38447 
1 1 1   -4   10    4 o  359.092   7.2905  740.799   29.961  728.887  170.650  741.177   30.434  329.564   46.540  359.161   7.4040 -29.59775 47.12524 
1 1 1   -4   10    5 o  110.071   6.8042   69.871   8.5293   35.700   80.177   70.262   8.5780  100.849   41.977  110.378   6.8240 -9.529045 42.52773 
1 1 1   -4   10    6 o   56.136   15.340   19.056   10.136   15.917   73.218   19.117   10.235   90.618   39.010   56.233   15.435 34.38571 41.95213 
1 1 1   -4   10    7 o   67.296   14.618   27.542   10.936   37.140   85.197   27.381   11.027  100.261   42.591   67.069   14.766 33.19147 45.07763 
1 1 1   -4   10    8 o  135.731   68.089 -76.0985  459.111   0.0000   0.0000 -76.0985  459.111  ?   ?   135.731   68.089 0.000000 68.08897 
1 1 1   -4   10    9 o   45.591   17.926   8.0110   13.701   18.992  103.396   7.8147   13.823   96.786   43.741   45.550   17.975 51.23563 47.29064 
1 1 1   -4   10   10 o  172.954   8.1105  173.447   16.054 -41.4868  111.164  178.025   16.224   85.438   40.770  175.227   8.0901 -89.78952 41.56506 
1 1 1   -4   10   11 o   63.945   18.895   26.165   14.788 -46.1857  109.094   27.520   14.926   80.359   38.866   65.457   18.881 14.90186 43.20921 
1 1 1   -4   10   12 o   84.226   41.876 -21.4454  157.329   0.0000   0.0000 -21.4454  157.329  ?   ?    84.226   41.876 0.000000 41.87583 
1 1 1   -4   10   13 o   23.674   11.880 -37.2276   14.037   84.157  108.295 -39.3018   14.157   80.751   38.974   23.393   11.765 57.35835 40.71141 
1 1 1   -4   10   14 o   87.156   13.856   50.245   13.358   9.7883  101.696   50.955   13.475   62.193   31.312   87.761   13.877 -25.56792 34.24902 
1 1 1   -4   10   15 o   99.088   12.898   66.421   14.279   7.3132   95.283   67.779   14.442   53.164   27.126  100.089   12.909 -46.92484 30.04087 
1 1 1   -4   10   16 o   55.988   13.621   23.282   8.6442   8.3062   90.675   23.420   8.6838   46.283   23.787   56.131   13.650 -9.847240 27.42536 
1 1 1   -4   11    1 o  154.299   3.3836  136.339   5.9750  110.418   85.522  136.466   5.9897  132.594   46.065  154.371   3.3903 -21.77670 46.18998 
1 1 1   -4   11    2 o   20.427   10.078 -18.5542   8.4818 -13.5437   65.335 -18.6401   8.5542   79.560   35.454   20.539   10.131 59.02023 36.87298 
1 1 1   -4   11    3 o  147.112   4.7814  124.074   8.0501   85.380   80.777  124.463   8.0904  119.360   44.342  147.341   4.7979 -27.98090 44.60127 
1 1 1   -4   11    4 o  155.186   5.1532  138.152   9.1522  166.768   91.040  137.860   9.1988  152.731   47.258  155.020   5.1850 -2.288345 47.54168 
1 1 1   -4   11    5 o  167.509   5.3733  161.063   10.301   94.839  100.894  161.760   10.355  123.051   48.561  167.870   5.3900 -44.81870 48.85913 
1 1 1   -4   11    6 o   35.085   15.624  -4.2952   12.664   0.0000   0.0000  -4.2952   12.664  ?   ?    35.085   15.624 0.000000 15.62375 
1 1 1   -4   11    7 o   25.707   12.651 -26.8105   13.093  113.447  111.116 -28.7854   13.185  124.081   50.281   25.268   12.484 98.81304 51.80809 
1 1 1   -4   11    8 o   35.260   16.584 -16.5771   17.155  -5.2921  117.239 -16.8240   17.342   95.200   44.307   35.414   16.662 59.78589 47.33635 
1 1 1   -4   11    9 f  106.082   14.705   68.421   17.373   0.0000   0.0000   68.421   17.373  ?   ?   106.082   14.705 0.000000 14.70505 
1 1 1   -4   11   10 o   68.747   17.980   30.443   14.307   55.098  124.841   30.115   14.402   96.455   45.163   68.345   18.119 28.10943 48.66231 
1 1 1   -4   11   11 o   97.758   45.375  124.460  121.657   0.0000   0.0000  124.460  121.657  ?   ?    97.758   45.375 0.000000 45.37547 
1 1 1   -4   11   12 o  ?   ?  -58.1738   14.964 -29.0316   96.178 -58.8967   15.149   66.195   32.882  ?   ?  0.000000 32.88231 
1 1 1   -4   11   13 o   46.258   18.418   13.029   14.634 -28.8024  100.537   13.935   14.792   58.991   29.869   47.085   18.590 11.90604 35.18167 
1 1 1   -4   11   14 o   47.846   18.781   17.742   15.015   1.8658   97.182   18.130   15.198   52.841   26.997   48.173   18.899 4.667843 32.95481 
1 1 1   -4   11   15 o   36.571   14.509   9.0061   9.0513   6.6469   89.970   9.0302   9.0974   46.228   23.758   36.613   14.540 9.615108 27.85357 
1 1 1   -4   12    1 o  101.130   7.4369   59.101   8.5469   82.774   89.095   58.881   8.5865  120.232   46.143  100.934   7.4867 19.29787 46.74630 
1 1 1   -4   12    2 o  264.590   5.4999  401.705   16.654  367.609  128.953  402.283   16.795  225.111   51.209  264.775   5.5424 -39.66441 51.50764 
1 1 1   -4   12    3 o  239.145   5.2349  328.174   14.327  294.478  130.161  328.588   14.415  193.577   55.734  239.292   5.2637 -45.71544 55.98214 
1 1 1   -4   12    4 o   64.760   15.821   25.647   11.626   82.713  103.048   24.911   11.700  118.474   48.268   63.815   16.039 54.65809 50.86304 
1 1 1   -4   12    6 o   97.061   14.625   56.815   15.741  111.450  131.300   56.018   15.856  123.035   52.583   96.284   14.868 26.75170 54.64459 
1 1 1   -4   12    7 o   34.083   16.456 -27.9842   19.351 -102.2462  127.291 -26.2273   19.579   83.962   40.922   34.923   16.784 49.03876 44.23037 
1 1 1   -4   12    8 o   23.655   12.021 -63.8331   17.328 -42.2402  120.987 -64.2852   17.508   85.965   41.416   23.804   12.096 62.16063 43.14600 
1 1 1   -4   12    9 o   25.182   12.716 -54.5850   17.481 -73.5614  118.865 -54.1655   17.673   77.411   38.100   25.488   12.860 51.92331 40.21209 
1 1 1   -4   12   10 o   76.946   37.180   8.4239   99.249   8.4239   99.249   0.0000   0.0000   76.946   37.180  ?   ?  0.000000 37.17996 
1 1 1   -4   12   11 o  142.158   8.7433  120.912   14.156 -42.6491  106.959  123.828   14.281   65.184   32.722  143.888   8.7136 -78.70332 33.86267 
1 1 1   -4   12   12 o  116.879   10.648   85.581   14.086  -8.3218  106.572   87.251   14.211   59.611   30.245  118.031   10.634 -58.41985 32.05994 
1 1 1   -4   12   13 o  104.145   12.896   73.666   15.042   38.768   99.596   74.480   15.217   54.158   27.642  104.606   12.990 -50.44810 30.54229 
1 1 1   -4   12   14 o   17.792   9.0847 -39.8140   10.857   17.927   93.851 -40.5973   10.931   46.378   23.855  ?   ?  0.000000 23.85523 
1 1 1   -4   13    1 f   89.750   12.849   47.756   12.821 -35.5582  101.044   49.119   12.926   90.990   41.921   91.068   12.752 -0.7831573E-01 43.81784 
1 1 1   -4   13    2 o  159.594   7.9529  146.788   14.526 -33.9510  126.210  149.214   14.623   99.695   46.254  160.910   7.9407 -61.21454 46.93090 
1 1 1   -4   13    3 o  118.756   12.165   83.034   16.300 -53.6001  130.107   85.213   16.429   96.298   45.407  120.339   12.093 -24.04102 46.98964 
1 1 1   -4   13    5 o   43.220   19.129  -3.8974   18.700   16.788  141.091  -4.2673   18.866  104.275   48.556   43.220   19.167 61.05526 52.20196 
1 1 1   -4   13    6 o   79.471   17.741   39.806   15.727 -24.6032  133.699   40.710   15.837   93.106   44.508   80.401   17.691 12.70535 47.89492 
1 1 1   -4   13    7 o   33.822   15.833 -13.0580   15.330   59.142  136.480 -13.9805   15.427   99.516   46.796   33.557   15.765 65.95879 49.37961 
1 1 1   -4   13    8 o   35.901   16.431  -7.4793   15.174  -8.9111   89.392  -7.4368   15.398   76.174   36.408   36.216   16.566 39.95798 39.99979 
1 1 1   -4   13    9 o  ?   ?  -75.3491   17.010   22.523   87.189 -79.2215   17.343   74.434   35.677  ?   ?  0.000000 35.67733 
1 1 1   -4   13   10 o   28.775   13.963 -19.2571   14.377   30.316   95.195 -20.4142   14.544   68.272   33.696   28.607   13.918 39.66461 36.45781 
1 1 1   -4   13   11 o   64.067   20.139   33.145   16.460   85.668  100.584   31.699   16.684   64.226   32.169   62.435   20.343 1.790871 38.06143 
1 1 1   -4   13   12 o   81.437   16.471   50.226   14.823   3.5906   95.349   51.381   15.006   51.020   26.119   82.367   16.494 -31.34712 30.89108 
1 1 1   -4   13   13 o   20.906   10.427 -20.1266   10.083 -32.1618   90.677 -19.9759   10.146   43.722   22.536   21.038   10.488 22.68384 24.85656 
1 1 1   -4   14    1 o  196.691   7.5597  223.006   17.017   85.353  153.344  224.723   17.123  125.037   55.087  197.443   7.5777 -72.40550 55.60611 
1 1 1   -4   14    2 o  173.361   8.4361  173.760   16.737  140.189  144.252  174.218   16.851  132.322   55.771  173.580   8.4827 -41.25728 56.41250 
1 1 1   -4   14    4 o  125.069   10.096   91.876   14.328  178.609  139.973   90.958   14.404  130.559   54.978  124.404   10.207 6.155647 55.91744 
1 1 1   -4   14    5 o  127.334   9.8284   95.462   14.212   96.036  117.405   95.454   14.317  106.569   47.506  127.301   9.9051 -20.73181 48.52732 
1 1 1   -4   14    6 o   80.200   16.335   40.929   14.484   14.947   74.551   41.948   14.765   78.327   36.058   81.158   16.460 -2.831108 39.63736 
1 1 1   -4   14    7 o   40.706   17.464   2.5118   14.585   4.2024   80.512   2.4545   14.830   72.952   34.780   40.936   17.588 32.01580 38.97420 
1 1 1   -4   14    8 o  ?   ?  -103.1742   16.172   37.584   79.477 -109.2537   16.517   72.401   34.528  ?   ?  0.000000 34.52816 
1 1 1   -4   14    9 o   92.673   17.112   60.065   17.480 -50.1963   83.876   65.072   17.873   56.387   28.394   96.926   16.716 -40.53912 32.94952 
1 1 1   -4   14   10 f   23.539   12.002 -63.3308   18.408   32.169   83.445 -68.2159   18.873   57.308   28.787   23.378   11.940 33.92985 31.16474 
1 1 1   -4   14   11 o   24.475   12.055 -18.2179   11.973 -63.7040   87.410 -17.3481   12.087   45.928   23.605   24.898   12.234 21.02933 26.58705 
1 1 1   -4   14   12 o  ?   ?  -94.1632   13.093 -27.7392   90.448 -95.5850   13.233   42.949   22.154  ?   ?  0.000000 22.15363 
1 1 1   -4   14   13 o   38.893   20.168 -33.2118   96.223 -33.2118   96.223   0.0000   0.0000   38.893   20.168  ?   ?  0.000000 20.16818 
1 1 1   -4   15    1 o  ?   ?  -68.5993   15.071   10.166  117.716 -69.9118   15.196   97.459   45.024  ?   ?  0.000000 45.02367 
1 1 1   -4   15    3 o   29.305   14.146 -20.6270   14.282  -0.9220   68.490 -21.5228   14.603   75.561   34.702   29.464   14.243 46.09673 37.51100 
1 1 1   -4   15    4 o   27.020   13.353 -31.3622   15.117 -58.9757   63.408 -29.6981   15.566   59.924   29.134   28.099   13.822 31.82531 32.24595 
1 1 1   -4   15    5 o   88.997   12.978   49.029   12.830   30.288   65.639   49.774   13.082   75.923   34.526   89.594   13.150 -13.67110 36.94524 
1 1 1   -4   15    6 o   80.234   16.350   42.653   14.503   31.110   75.864   43.091   14.776   72.663   34.388   80.499   16.590 -7.835609 38.18049 
1 1 1   -4   15    7 o   29.644   14.403 -20.6060   15.437   69.124   80.009 -24.0753   15.732   72.766   34.686   28.939   14.165 43.82726 37.46695 
1 1 1   -4   15    8 o   56.431   21.628   25.698   19.557   10.424   74.872   26.816   20.261   57.989   28.841   57.196   21.992 0.7934837 36.26852 
1 1 1   -4   15    9 o   24.048   12.154 -43.2664   16.191 -24.4496   78.938 -44.0927   16.542   50.210   25.531   24.282   12.274 25.92836 28.32801 
1 1 1   -4   15   10 o   65.104   14.574   31.719   10.588   47.439   87.015   31.482   10.667   49.636   25.374   64.660   14.743 -15.02433 29.34623 
1 1 1   -4   15   11 o   28.527   13.806  -9.1475   13.822 -33.9381   86.803  -8.5026   14.000   41.536   21.435   28.918   13.971 12.61877 25.58617 
1 1 1   -4   15   12 o   28.242   13.110   0.0707   10.158   11.237   87.689  -0.0812   10.227   39.035   20.212   28.216   13.117 10.81879 24.09476 
1 1 1   -4   16    1 o   98.407   47.588   63.248  163.416   63.248  163.416   0.0000   0.0000   98.407   47.588  ?   ?  0.000000 47.58816 
1 1 1   -4   16    2 o   90.112   13.920   50.384   13.893   3.2747   64.797   52.654   14.223   71.334   33.112   92.156   13.920 -20.82214 35.91910 
1 1 1   -4   16    3 o   80.670   15.752   41.992   14.021   14.761   67.445   43.222   14.334   71.739   33.461   81.796   15.885 -10.05705 37.03971 
1 1 1   -4   16    4 o   24.221   12.172 -40.7460   14.997   37.980   73.074 -44.2077   15.323   73.434   34.438   23.953   12.071 49.48122 36.49234 
1 1 1   -4   16    5 o   97.143   16.049   63.353   17.220  -0.4258   75.174   66.885   17.690   62.752   30.768   99.886   16.016 -37.13368 34.68652 
1 1 1   -4   16    6 f   32.852   15.909 -19.5786   18.422  -8.8604   76.286 -20.2423   18.984   57.526   28.690   33.221   16.102 24.30514 32.90026 
1 1 1   -4   16    7 o   50.145   16.577   18.697   11.064   20.574   81.609   18.662   11.167   55.956   28.156   50.065   16.659 5.891605 32.71526 
1 1 1   -4   16    8 o   75.251   12.780   39.087   10.613 -21.7965   81.833   40.128   10.703   48.300   24.685   76.348   12.695 -28.04816 27.75793 
1 1 1   -4   16    9 o   75.042   14.939   43.032   12.379   94.291   93.554   42.119   12.489   49.617   25.435   73.747   15.299 -24.13064 29.68126 
1 1 1   -4   16   10 o   24.445   12.116 -17.9467   12.781   47.575   86.098 -19.4230   12.924   43.229   22.266   24.195   12.025 19.03432 25.30574 
1 1 1   -4   16   11 o   40.789   16.705   17.647   12.423 -29.4615   89.362   18.575   12.545   37.002   19.194   41.504   16.868 -4.502632 25.55218 
1 1 1   -4   17    1 o   77.236   38.418   15.290  133.026   15.290  133.026   0.0000   0.0000   77.236   38.418  ?   ?  0.000000 38.41757 
1 1 1   -4   17    2 o   28.178   13.283  -9.7466   11.118   40.660   67.052 -11.1717   11.274   71.803   33.448   27.738   13.164 44.06440 35.94503 
1 1 1   -4   17    3 o  109.009   11.913   74.679   14.620   68.836   69.862   74.946   14.951   73.543   34.219  108.978   12.197 -35.43492 36.32779 
1 1 1   -4   17    4 o   56.487   18.129   23.525   13.282 -19.4116   67.042   25.279   13.551   55.200   27.426   58.369   18.261 -3.169445 32.94923 
1 1 1   -4   17    5 o   22.269   11.055 -21.8736   10.806   42.299   72.307 -23.3396   10.929   59.222   29.256   22.028   10.966 37.19458 31.24330 
1 1 1   -4   17    6 o   20.001   10.087 -29.7110   10.807   5.7600   86.469 -30.2738   10.892   51.867   26.407   19.996   10.090 31.87138 28.26888 
1 1 1   -4   17    7 o  103.485   10.097   69.798   11.806   55.090   85.318   70.085   11.921   50.579   25.794  103.589   10.187 -53.00981 27.73319 
1 1 1   -4   17    8 o  126.743   8.0001  101.379   11.545   31.231   89.256  102.573   11.643   45.115   23.209  127.456   8.0225 -82.34088 24.55640 
1 1 1   -4   17    9 o   38.158   16.323   12.562   12.672 -35.4679   84.606   13.664   12.817   38.994   20.163   38.972   16.536 0.2170563E-01 26.07612 
1 1 1   -4   17   10 f   37.061   19.225   29.939   89.951   29.939   89.951   0.0000   0.0000   37.061   19.225  ?   ?  0.000000 19.22490 
1 1 1   -4   18    1 o   39.130   17.908  -3.3870   18.020 -10.3512   73.124  -2.9367   18.594   59.551   29.418   39.861   18.223 19.68956 34.60526 
1 1 1   -4   18    2 o   47.119   19.771   12.364   17.998   55.961  133.952   11.563   18.162   64.414   32.802   46.679   19.738 17.73537 38.28219 
1 1 1   -4   18    3 o   53.939   19.702   23.031   15.835   44.884   73.781   21.976   16.212   59.947   29.602   52.923   19.825 7.023846 35.62741 
1 1 1   -4   18    4 o   23.789   12.071 -50.3006   17.021 -20.2158   73.340 -52.0133   17.499   50.146   25.404   24.017   12.193 26.12869 28.17856 
1 1 1   -4   18    5 o   32.889   15.447  -4.3296   14.793 -59.2001   91.338  -2.8516   14.991   46.621   23.960   33.723   15.745 12.89816 28.67004 
1 1 1   -4   18    6 o   79.470   11.072   42.837   9.7963  -7.2461   82.069   43.561   9.8668   45.149   23.187   80.172   11.047 -35.02336 25.68449 
1 1 1   -4   18    7 o   65.763   14.423   34.054   10.556  -6.5371   76.416   34.844   10.658   41.539   21.375   66.574   14.407 -25.03431 25.77736 
1 1 1   -4   18    8 o   29.007   13.665  -0.7295   11.733   47.793   86.636  -1.6360   11.842   39.787   20.564   28.660   13.570 11.12721 24.63756 
1 1 1   -4   18    9 o   35.530   18.427   28.684   81.391   28.684   81.391   0.0000   0.0000   35.530   18.427  ?   ?  0.000000 18.42737 
1 1 1   -4   19    1 o   36.305   17.244 -10.1502   19.417 -53.0681   70.290  -6.6045   20.203   49.889   25.228   38.233   17.987 11.65624 30.98305 
1 1 1   -4   19    2 o   28.414   14.246 -40.6289   19.965 -38.2148   68.617 -40.8522   20.868   48.623   24.626   29.194   14.627 19.42818 28.64219 
1 1 1   -4   19    3 o  127.089   14.054  114.035   20.099   0.0000   0.0000  114.035   20.099  ?   ?   127.089   14.054 0.000000 14.05381 
1 1 1   -4   19    4 o   43.251   22.295 -89.2999   89.086 -89.2999   89.086   0.0000   0.0000   43.251   22.295  ?   ?  0.000000 22.29476 
1 1 1   -4   19    5 o   24.916   12.742 -66.2807   22.112  -3.2523   81.449 -71.2957   22.975   43.114   22.179   25.001   12.801 18.11255 25.60808 
1 1 1   -4   19    6 o   34.347   16.761  -1.6984   21.536   2.2389   92.649  -1.9232   22.142   40.081   20.754   34.497   16.868 5.584259 26.74429 
1 1 1   -4   20    1 o   30.440   15.400 -56.6704   26.364   16.439   79.757 -65.6389   27.935   50.968   25.890   30.357   15.411 20.61066 30.12971 
1 1 1   -4   20    2 o  104.725   19.466   94.130   22.472   92.831  168.712   94.153   22.674   49.546   25.716  104.270   19.723 -54.72475 32.40876 
1 1 1   -4   20    3 o   45.313   23.383   33.413  102.960   33.413  102.960   0.0000   0.0000   45.313   23.383  ?   ?  0.000000 23.38270 
1 1 1   -3  -23    1 o   52.128   9.1209   16.430   5.2432   30.883   7.8774   4.9349   7.0255   71.644   9.8695   33.603   12.942 38.04020 16.27580 
1 1 1   -3  -23    2 o  118.492   3.8677   80.741   5.2450   80.967   5.2622   46.417   64.888  118.657   3.8750   82.918   36.200 35.73817 36.40631 
1 1 1   -3  -23    3 o  214.102   2.2478  262.722   5.5077  255.190   8.5891  267.982   7.1776  210.758   3.5609  216.120   2.9019 -5.361572 4.593621 
1 1 1   -3  -23    4 o  184.775   2.0418  195.613   4.3178  182.849   6.7285  204.549   5.6299  178.466   3.2943  188.874   2.6045 -10.40851 4.199551 
1 1 1   -3  -23    5 o  194.958   2.1879  217.797   4.8816  228.978   8.4081  212.112   5.9955  199.645   3.6799  192.323   2.7240 7.322678 4.578416 
1 1 1   -3  -23    6 o   15.930   7.7562  -7.9713   4.5391   24.232   7.6212 -25.6742   5.6506   63.194   10.933  ?   ?  0.000000 10.93342 
1 1 1   -3  -22    1 o   77.921   4.4605   35.052   3.9612   48.810   6.6192   27.376   4.9444   91.622   6.3518   68.486   6.3817 23.13603 9.003983 
1 1 1   -3  -22    2 o  181.226   1.7042  188.082   3.5345  190.423   5.8865  186.762   4.4200  182.227   2.8226  180.549   2.1391 1.678513 3.541571 
1 1 1   -3  -22    3 o  156.012   2.0485  139.427   3.6576  124.492   5.2431  153.585   5.1049  147.317   3.1098  163.674   2.7252 -16.35721 4.134975 
1 1 1   -3  -22    4 o   61.411   5.4268   21.901   3.7748   11.156   5.9580   29.108   4.8790   42.756   11.793   70.748   6.0851 -27.99167 13.27054 
1 1 1   -3  -22    5 o  124.675   2.0085   89.032   2.8658   71.383   5.9774   94.299   3.2656  111.400   4.6884  128.297   2.2241 -16.89607 5.189223 
1 1 1   -3  -22    6 o  219.021   2.2708  274.825   5.6919  277.090   8.9815  273.306   7.3582  219.728   3.5716  218.326   2.9449 1.402466 4.629124 
1 1 1   -3  -22    7 o  146.288   1.1145  122.492   1.8659  124.959   4.5757  122.000   2.0435  147.650   2.7079  145.990   1.2231 1.660675 2.971270 
1 1 1   -3  -22    8 o   58.677   6.0243   20.069   3.9881   1.9212   7.0763   28.516   4.8278   30.414   12.549   70.039   6.0835 -39.62500 13.94579 
1 1 1   -3  -22    9 o   81.676   4.3514   38.448   4.0528   36.658   7.1683   39.289   4.9134   79.061   8.0340   82.437   5.2351 -3.375816 9.589138 
1 1 1   -3  -21    1 o  196.476   1.9934  221.081   4.4824  259.178   7.7895  202.221   5.4807  212.592   3.2016  187.859   2.5492 24.73253 4.092508 
1 1 1   -3  -21    2 o  268.013   3.4330  412.015   10.530  422.105   15.261  402.846   14.548  270.936   4.9217  264.714   4.8021 6.222076 6.876318 
1 1 1   -3  -21    3 o  196.105   1.7428  220.193   3.9115  233.711   7.0859  214.268   4.6909  201.909   3.0665  193.421   2.1191 8.487823 3.727459 
1 1 1   -3  -21    4 o   61.142   4.3883   21.581   3.0503   39.788   5.8175   14.678   3.5821   82.856   6.1795   50.051   6.4001 32.80459 8.896494 
1 1 1   -3  -21    5 f   61.935   5.3994   22.238   3.7889   4.9516   6.4728   31.248   4.6732   33.285   12.515   73.467   5.6003 -40.18218 13.71117 
1 1 1   -3  -21    6 o  129.588   1.5299   96.137   2.2689   76.437   5.1134  100.966   2.5318  115.411   3.8714  132.797   1.6658 -17.38639 4.214560 
1 1 1   -3  -21    7 o  144.501   1.0774  119.511   1.7817  119.313   4.5055  119.548   1.9398  144.295   2.7283  144.520   1.1728 -0.2252502 2.969730 
1 1 1   -3  -21    8 o  112.120   2.5371   72.023   3.2555   48.358   47.907   72.133   3.2630   88.078   33.828  112.206   2.5410 -24.12776 33.92326 
1 1 1   -3  -21    9 o   79.461   2.9212   36.190   2.6565   29.347   43.228   36.216   2.6615   77.382   31.360   79.489   2.9257 -2.107391 31.49643 
1 1 1   -3  -21   10 o   31.496   9.8361   5.7507   3.9336 -20.3655   6.8365   18.676   4.8095   16.356   8.2191   56.303   7.6630 -39.94724 11.23724 
1 1 1   -3  -21   11 o   83.558   3.7906   40.070   3.6248   30.780   5.8568   45.838   4.6149   72.625   7.1388   89.199   4.5357 -16.57467 8.457798 
1 1 1   -3  -21   12 o   78.928   31.435   34.722   42.640   33.365   47.841   39.966   94.041   80.074   32.786   94.554   42.306 -14.48009 53.52308 
1 1 1   -3  -20    1 o  133.496   1.1899  101.998   1.8179   88.082   5.9927  103.408   1.9078  123.913   4.2258  134.415   1.2402 -10.50143 4.404003 
1 1 1   -3  -20    2 o  162.730   0.9998  151.553   1.8620  188.832   5.4411  146.609   1.9816  181.573   2.6184  160.052   1.0818 21.52071 2.833100 
1 1 1   -3  -20    3 o  185.771   1.2397  197.521   2.6357  208.749   6.8499  195.570   2.8556  190.871   3.1358  184.848   1.3498 6.023087 3.413998 
1 1 1   -3  -20    4 o   36.409   9.6188   7.9555   4.0680   11.594   7.1562   6.2183   4.9446   44.182   13.165   33.476   11.083 10.70638 17.20904 
1 1 1   -3  -20    5 o  105.974   33.551   75.795   45.611   75.795   45.611   0.0000   0.0000  105.974   33.551  ?   ?  0.000000 33.55067 
1 1 1   -3  -20    6 o  186.973   1.4131  200.102   3.0238  184.155   4.6913  211.436   3.9550  179.326   2.2859  192.178   1.7982 -12.85217 2.908376 
1 1 1   -3  -20    7 o  295.262   3.9923  500.059   13.490  506.658   13.610  129.103  102.041  297.202   4.0014  128.089   49.326 169.1128 49.48779 
1 1 1   -3  -20    8 o  133.553   4.1186  102.337   6.2951  103.027   6.3147  -8.4415   79.992  134.003   4.1175   83.449   38.013 50.55363 38.23486 
1 1 1   -3  -20    9 o  157.126   1.0083  141.298   1.8131  151.587   5.9535  140.247   1.9035  162.623   3.1988  156.539   1.0625 6.084732 3.370676 
1 1 1   -3  -20   10 o  176.373   1.5040  178.074   3.0358  139.345   5.4138  195.837   3.6664  155.927   3.0338  184.949   1.7322 -29.02188 3.493446 
1 1 1   -3  -20   11 o  149.700   1.2788  128.274   2.1909  101.923   5.8284  132.610   2.3643  133.290   3.8208  152.206   1.3573 -18.91669 4.054719 
1 1 1   -3  -20   12 o  110.268   2.8576   69.682   3.6061   75.403   7.2096   67.773   4.1645  114.474   5.5031  108.717   3.3471 5.756325 6.441056 
1 1 1   -3  -20   13 o   50.621   7.4107   15.123   4.1662   27.303   7.0754   8.6589   5.1545   67.895   9.3541   38.068   11.129 29.82711 14.53799 
1 1 1   -3  -19    1 o  130.220   1.5006   97.054   2.2364   80.342   5.3720  100.558   2.4597  118.408   3.9642  132.548   1.6215 -14.13940 4.283025 
1 1 1   -3  -19    2 f  259.220   3.8961  385.017   11.558  325.561   82.136  386.219   11.675  226.603   32.611  259.622   3.9292 -33.01840 32.84660 
1 1 1   -3  -19    3 o  211.449   2.2121  255.956   5.3531  307.067   9.2691  230.379   6.5571  231.527   3.4982  200.578   2.8565 30.94887 4.516268 
1 1 1   -3  -19    4 o  228.575   3.8038  299.355   9.9504  299.724   10.009  267.946   92.379  228.714   3.8237  198.774   41.928 29.94086 42.10155 
1 1 1   -3  -19    5 o  119.997   1.6556   82.417   2.2736  106.972   5.4810   77.314   2.4988  136.647   3.5048  116.218   1.8787 20.42935 3.976522 
1 1 1   -3  -19    6 o   52.237   11.012   16.384   6.3762   16.384   6.3762   0.0000   0.0000   52.237   11.012  ?   ?  0.000000 11.01244 
1 1 1   -3  -19    7 o   89.903   1.3141   46.259   1.3521   43.812   4.7308   46.477   1.4109   87.267   4.7548   90.114   1.3681 -2.847183 4.947722 
1 1 1   -3  -19    8 o   94.977   1.2986   51.629   1.4115   69.447   5.3032   50.270   1.4644  110.051   4.2106   93.718   1.3653 16.33249 4.426420 
1 1 1   -3  -19    9 o   22.157   8.9680   1.2003   3.5302  -9.0963   6.8607   4.9082   4.1170   21.189   10.116   30.063   10.116 -8.874134 14.30628 
1 1 1   -3  -19   10 o   52.109   4.9058   15.727   2.8912   22.222   6.4913   14.120   3.2292   61.222   9.5786   49.215   5.8477 12.00635 11.22252 
1 1 1   -3  -19   11 o  216.995   2.2730  269.653   5.6448  245.314   9.1618  284.545   7.1667  206.817   3.8708  222.860   2.8099 -16.04309 4.783108 
1 1 1   -3  -19   12 o   61.563   4.6518   21.886   3.2533   20.437   6.6940   22.334   3.7224   58.426   10.392   62.112   5.2869 -3.686047 11.65956 
1 1 1   -3  -19   13 o  136.242   1.1510  106.240   1.7947  123.097   6.8192  104.986   1.8602  146.463   4.0682  135.434   1.2002 11.02910 4.241571 
1 1 1   -3  -19   14 o   32.439   10.701   5.8915   4.6113  -4.2857   8.0324   10.895   5.6319   26.774   12.138   42.406   11.371 -15.63185 16.63205 
1 1 1   -3  -19   15 o  106.438   2.9207   64.937   3.5578   59.305   5.2966   69.568   4.8025  101.594   4.5555  110.102   3.8113 -8.508224 5.939592 
1 1 1   -3  -18    1 o  286.181   5.3092  469.497   17.389  469.298   17.608  477.340  110.552  286.113   5.3774  275.955   35.852 10.15854 36.25320 
1 1 1   -3  -18    2 o  262.564   3.3666  394.771   10.116  428.848   15.153  367.369   13.588  273.560   4.8401  253.204   4.6890 20.35542 6.738935 
1 1 1   -3  -18    3 o  105.914   1.3133   64.197   1.5919   75.291   4.3404   62.473   1.7111  114.668   3.3074  104.481   1.4310 10.18768 3.603714 
1 1 1   -3  -18    4 f  348.323   4.5884  695.175   18.291  709.154   26.259  681.999   25.493  351.576   6.5263  344.788   6.4606 6.787933 9.183274 
1 1 1   -3  -18    5 o  307.868   4.0204  542.924   14.165  523.140   20.054  562.624   20.012  302.040   5.8016  313.255   5.5820 -11.21573 8.050885 
1 1 1   -3  -18    6 o  156.143   0.9357  139.521   1.6721  205.383   6.4289  134.742   1.7317  189.396   2.9660  153.445   0.9861 35.95076 3.125602 
1 1 1   -3  -18    7 o  141.620   44.457  133.561   80.239   0.0000   0.0000  133.561   80.239  ?   ?   141.620   44.457 0.000000 44.45657 
1 1 1   -3  -18    8 o   77.217   3.4921   34.153   3.0860   36.786   5.2599   32.770   3.8108   79.861   5.7945   75.486   4.4306 4.375053 7.294226 
1 1 1   -3  -18    9 o  114.104   1.2076   74.513   1.5770   74.212   4.6287   74.552   1.6774  113.815   3.5536  114.133   1.2841 -0.3183365 3.778464 
1 1 1   -3  -18   10 o   70.627   1.6979   28.552   1.3724   72.441   5.5799   25.726   1.4159  112.402   4.3376   67.038   1.8455 45.36392 4.713872 
1 1 1   -3  -18   11 o   98.694   1.2719   55.749   1.4366   59.087   6.2214   55.561   1.4765  101.297   5.3859   98.527   1.3095 2.769341 5.542802 
1 1 1   -3  -18   12 o  166.981   1.0320  159.574   1.9722  166.318   62.993  159.568   1.9732  154.823   36.199  166.977   1.0325 -12.15434 36.21419 
1 1 1   -3  -18   13 o  104.796   2.2657   62.892   2.7174   52.205   6.0789   65.560   3.0378   95.127   5.6085  106.988   2.4810 -11.86157 6.132772 
1 1 1   -3  -18   14 o  122.578   2.0964   86.041   2.9410   73.013   5.6244   90.943   3.4502  112.784   4.3574  126.008   2.3925 -13.22380 4.971044 
1 1 1   -3  -18   15 o  208.861   2.5856  249.916   6.1805  228.388   77.591  250.054   6.2002  174.855   39.683  208.918   2.5932 -34.06291 39.76726 
1 1 1   -3  -18   16 o   83.958   4.5617   40.617   4.3667   28.198   7.0640   48.297   5.5552   69.064   9.1635   91.465   5.3300 -22.40112 10.60090 
1 1 1   -3  -17    1 o  217.422   2.2697  270.577   5.6476  312.274   9.1898  245.272   7.1590  233.535   3.4384  206.985   3.0221 26.55017 4.577754 
1 1 1   -3  -17    2 o  283.709   3.5235  460.876   11.441  475.341   16.619  447.845   15.774  288.033   5.0414  279.586   4.9296 8.446930 7.051025 
1 1 1   -3  -17    3 o  289.870   3.7366  481.138   12.396  478.809   17.733  483.365   17.335  289.063   5.3602  290.445   5.2151 -1.382904 7.478561 
1 1 1   -3  -17    4 o  121.102   1.0470   83.925   1.4512  110.862   3.5133   78.384   1.5934  139.173   2.2058  117.035   1.1897 22.13845 2.506128 
1 1 1   -3  -17    5 o  481.931   7.3676  1332.57   40.636  1406.37   58.034  1261.58   56.917  494.484   10.255  468.251   10.621 26.23376 14.76379 
1 1 1   -3  -17    6 o  169.819   0.8384  165.028   1.6295  189.157   4.1061  160.517   1.7753  181.796   1.9735  167.482   0.9262 14.31459 2.180063 
1 1 1   -3  -17    7 o   61.279   4.7018   21.639   3.2723   14.599   5.5796   25.330   4.0401   49.477   10.193   66.266   5.3735 -16.78849 11.52260 
1 1 1   -3  -17    8 f  170.059   1.0367  165.498   2.0177   0.0000   0.0000  165.498   2.0177  ?   ?   170.059   1.0367 0.000000 1.036704 
1 1 1   -3  -17    9 o  146.436   0.9134  122.712   1.5308   97.962   4.2694  126.364   1.6399  130.807   2.8519  148.598   0.9643 -17.79111 3.010524 
1 1 1   -3  -17   10 o   97.871   1.2209   54.818   1.3675   78.671   5.9811   53.502   1.4047  117.165   4.4605   96.689   1.2694 20.47576 4.637643 
1 1 1   -3  -17   11 o  158.099   0.9232  143.041   1.6705  128.749   4.8593  144.956   1.7789  149.945   2.8317  159.153   0.9766 -9.208481 2.995394 
1 1 1   -3  -17   12 f  121.608   1.1778   84.636   1.6393   57.496   5.7816   87.009   1.7094   99.973   5.0698  123.300   1.2114 -23.32705 5.212487 
1 1 1   -3  -17   13 o  231.239   2.5162  306.221   6.6588  285.588   9.9455  322.985   8.9647  223.189   3.8936  237.416   3.2994 -14.22749 5.103550 
1 1 1   -3  -17   14 o  118.193   1.2097   79.954   1.6363   47.915   4.9434   83.896   1.7340   91.235   4.7509  121.071   1.2515 -29.83559 4.912952 
1 1 1   -3  -17   15 o   70.806   3.3498   28.740   2.7145   26.605   6.8417   29.139   2.9572   67.147   9.1405   71.192   3.6417 -4.044685 9.839266 
1 1 1   -3  -17   16 o  144.602   1.1344  119.678   1.8774  152.536   6.0712  116.204   1.9741  163.117   3.2522  142.486   1.2106 20.63080 3.470253 
1 1 1   -3  -17   17 o  100.282   3.5476   57.688   4.0715   63.718   6.9818   54.581   5.0119  105.013   5.8323   97.472   4.4929 7.541969 7.362182 
1 1 1   -3  -16    1 o  185.618   0.8144  197.161   1.7299  206.404   4.0031  195.039   1.9183  189.908   1.8419  184.616   0.9079 5.292114 2.053492 
1 1 1   -3  -16    2 o  162.288   0.7314  150.713   1.3584  161.742   2.0062  141.377   1.8459  168.119   1.0427  157.179   1.0262 10.93967 1.462955 
1 1 1   -3  -16    3 o  312.953   4.1389  560.833   14.824  606.198   21.600  520.440   20.381  325.253   5.8026  301.362   5.9094 23.89124 8.282011 
1 1 1   -3  -16    4 o   94.884   1.0671   51.520   1.1587   59.437   2.4129   49.147   1.3210  101.908   2.0689   92.672   1.2456 9.235367 2.414910 
1 1 1   -3  -16    5 o  234.325   2.3007  314.267   6.1699  339.060   9.7565  297.744   7.9647  243.358   3.5031  228.063   3.0515 15.29498 4.645794 
1 1 1   -3  -16    6 o  180.512   0.8374  186.462   1.7300  197.186   4.1787  184.244   1.9005  185.617   1.9671  179.434   0.9255 6.183075 2.173909 
1 1 1   -3  -16    7 o  493.744   7.5358  1398.41   42.582  1433.22   60.566  1364.37   59.880  499.257   10.600  487.086   10.742 12.17133 15.09132 
1 1 1   -3  -16    8 o  393.538   5.7801  887.560   26.033  953.198   37.301  825.224   36.350  407.550   7.9972  379.153   8.3771 28.39709 11.58149 
1 1 1   -3  -16    9 o  167.848   0.9655  161.221   1.8547  151.317   64.322  161.230   1.8554  154.713   36.853  167.853   0.9659 -13.14011 36.86609 
1 1 1   -3  -16   10 o  290.790   3.6193  484.217   12.045  510.985   17.744  461.343   16.403  298.607   5.1923  283.743   5.0511 14.86398 7.243885 
1 1 1   -3  -16   11 o   95.565   3.1635   52.294   3.4600   3.1937   51.230   52.519   3.4679   76.224   32.718   95.771   3.1640 -19.54710 32.87048 
1 1 1   -3  -16   12 o  207.669   3.6569  247.045   8.6912  247.045   8.6912   0.0000   0.0000  207.669   3.6569  ?   ?  0.000000 3.656874 
1 1 1   -3  -16   13 f  114.780   1.1013   75.396   1.4466   61.760   2.9375   79.762   1.6622  103.858   2.4714  118.054   1.2303 -14.19627 2.760687 
1 1 1   -3  -16   14 o   79.525   3.5466   36.243   3.2279   19.020   58.830   36.295   3.2328   83.642   35.454   79.581   3.5495 4.060081 35.63136 
1 1 1   -3  -16   15 o  163.957   1.1095  153.853   2.0818  184.177   6.3014  150.138   2.2057  179.284   3.0711  161.964   1.1900 17.32072 3.293609 
1 1 1   -3  -16   16 o  174.207   1.4125  173.717   2.8162  188.072   6.8183  170.764   3.0923  181.133   3.2891  172.714   1.5644 8.418396 3.642220 
1 1 1   -3  -16   17 o   83.161   3.8461   39.679   3.6605   53.236   6.9079   34.386   4.3163   95.902   6.3294   77.197   4.9111 18.70583 8.011309 
1 1 1   -3  -16   18 f  118.953   2.5752   81.079   3.5057   41.959   6.3967   97.874   4.1913   84.998   6.6281  130.678   2.8025 -45.67949 7.196271 
1 1 1   -3  -15    1 o  156.378   0.7184  139.936   1.2857  169.231   2.0793  121.804   1.6358  171.968   1.0565  145.895   0.9797 26.07336 1.440850 
1 1 1   -3  -15    2 o  184.407   0.8184  194.596   1.7272  207.366   4.4901  192.378   1.8711  190.350   2.0611  183.353   0.8917 6.996750 2.245758 
1 1 1   -3  -15    3 o   55.002   2.9714   17.367   1.8635   29.195   4.1761   14.426   2.0823   71.209   5.1593   50.064   3.6596 21.14465 6.325385 
1 1 1   -3  -15    4 o  172.572   0.9207  170.421   1.8184  147.941   2.3791  202.001   2.8199  160.786   1.2929  187.880   1.3115 -27.09364 1.841613 
1 1 1   -3  -15    5 o  350.600   4.7726  703.956   19.150  715.101   27.311  693.178   26.859  353.221   6.7560  347.765   6.7484 5.455841 9.549075 
1 1 1   -3  -15    6 o  202.822   1.5617  235.415   3.6250  215.823   5.4558  250.901   4.8505  194.186   2.4550  209.380   2.0242 -15.19427 3.181867 
1 1 1   -3  -15    7 o  233.100   2.1588  310.978   5.7591  318.464   8.7626  305.285   7.6412  235.864   3.2462  230.941   2.8911 4.922592 4.346978 
1 1 1   -3  -15    8 o  438.035   6.5635  1099.79   32.903  1050.01   46.283  1150.67   46.785  427.621   9.4573  447.701   9.1311 -20.08023 13.14600 
1 1 1   -3  -15    9 o  179.024   1.0875  183.405   2.2281  160.283   5.1650  188.692   2.4697  167.338   2.6970  181.585   1.1884 -14.24690 2.947177 
1 1 1   -3  -15   10 o  302.422   34.668  557.229  117.820  557.229  117.820   0.0000   0.0000  302.422   34.668  ?   ?  0.000000 34.66769 
1 1 1   -3  -15   11 o  459.841   10.231  1216.34   53.845  1216.34   53.845   0.0000   0.0000  459.841   10.231  ?   ?  0.000000 10.23145 
1 1 1   -3  -15   12 o  230.539   3.6527  304.370   9.6373  304.370   9.6373   0.0000   0.0000  230.539   3.6527  ?   ?  0.000000 3.652670 
1 1 1   -3  -15   13 o   18.425   8.6323  -4.6683   4.5723   20.653   60.687  -4.8129   4.5853   87.738   36.520   18.346   8.6111 69.39157 37.52139 
1 1 1   -3  -15   14 o  223.072   2.2045  284.879   5.6279  289.093   8.7900  281.951   7.3265  224.643   3.4190  221.886   2.8852 2.756882 4.473681 
1 1 1   -3  -15   15 o  233.013   2.6117  310.947   6.9647  355.730   11.103  281.897   8.9428  249.103   3.8948  221.787   3.5232 27.31616 5.251878 
1 1 1   -3  -15   16 o   65.187   5.2972   24.575   3.9177 -13.4223   6.8579   42.983   4.7733   18.988   9.3065   86.386   4.8477 -67.39785 10.49337 
1 1 1   -3  -15   17 o   77.035   3.7972   34.041   3.3478   38.305   6.3846   32.425   3.9316   81.197   6.9372   75.001   4.6026 6.195671 8.325178 
1 1 1   -3  -15   18 o  139.445   2.8877  111.447   4.6084   97.918   7.6705  119.090   5.7649  130.483   5.1366  144.094   3.4958 -13.61125 6.213285 
1 1 1   -3  -15   19 o  128.130   3.0951   94.141   4.5386   79.520   6.5944  107.300   6.2560  117.574   4.9008  136.695   3.9990 -19.12161 6.325310 
1 1 1   -3  -14    1 o  499.484   7.4307  1429.93   42.477  1315.30   59.213  1551.46   60.968  478.613   10.810  519.898   10.247 -41.28448 14.89480 
1 1 1   -3  -14    2 o  436.591   6.3133  1091.98   31.545  1160.34   45.198  1027.06   44.047  449.808   8.7801  423.153   9.0953 26.65479 12.64176 
1 1 1   -3  -14    3 o  368.210   7.5100  777.077   31.647  833.257  156.378  774.678   32.316  372.625   37.166  367.627   7.6808 4.997742 37.95090 
1 1 1   -3  -14    4 o  516.157   11.093  1530.04   65.528  1543.42  272.449  1529.21   67.509  500.718   48.137  515.960   11.433 -15.24258 49.47608 
1 1 1   -3  -14    5 o  196.107   1.2843  220.077   2.8825  251.242   6.1930  211.458   3.2568  209.516   2.5828  192.227   1.4804 17.28960 2.976942 
1 1 1   -3  -14    6 o  509.850   7.8276  1490.37   45.674  1499.44   64.640  1481.33   64.545  510.907   11.055  507.805   11.106 3.102264 15.67049 
1 1 1   -3  -14    7 f  265.837   3.1097  404.519   9.4608  377.036   13.153  433.981   13.618  256.604   4.4788  275.307   4.3222 -18.70288 6.224260 
1 1 1   -3  -14    8 o  440.982   6.6547  1114.48   33.585  1087.43   47.403  1141.75   47.591  435.249   9.5163  446.015   9.3234 -10.76675 13.32239 
1 1 1   -3  -14    9 o  332.332   4.5408  632.467   17.270  621.415   24.511  643.364   24.339  329.285   6.5041  335.063   6.3470 -5.777222 9.087774 
1 1 1   -3  -14   10 o   30.240   9.2218   5.2607   3.4815   34.545   44.242   5.0783   3.4923   86.888   32.710   29.837   9.2598 57.05085 33.99567 
1 1 1   -3  -14   11 o  133.446   1.1229  101.907   1.7150  171.042   66.632  101.861   1.7156  165.427   36.201  133.416   1.1236 32.01105 36.21804 
1 1 1   -3  -14   12 o  360.169   7.2755  744.199   29.989  777.035  157.864  742.969   30.546  353.599   39.695  359.853   7.4169 -6.254944 40.38246 
1 1 1   -3  -14   13 o   83.840   1.7035   40.229   1.6345   58.690   4.1144   36.770   1.7811  101.237   3.5512   80.152   1.9417 21.08543 4.047328 
1 1 1   -3  -14   14 o  205.532   2.0217  241.801   4.7555  274.135   7.7892  222.588   6.0044  218.797   3.1107  197.175   2.6608 21.62216 4.093447 
1 1 1   -3  -14   15 o  270.494   3.5378  419.195   10.952  444.666   16.181  397.666   14.877  278.410   5.0785  263.304   4.9369 15.10611 7.082674 
1 1 1   -3  -14   16 o  283.842   4.7752  462.350   15.512   0.0000   0.0000  462.350   15.512  ?   ?   283.842   4.7752 0.000000 4.775161 
1 1 1   -3  -14   17 o  231.933   2.6932  308.164   7.1488  275.098   10.037  342.208   10.184  218.987   4.0049  244.294   3.6427 -25.30725 5.413729 
1 1 1   -3  -14   18 o  120.794   1.9886   83.555   2.7491  122.590   6.2320   74.124   3.0632  146.182   3.7251  113.757   2.3529 32.42551 4.405937 
1 1 1   -3  -14   19 o   64.279   6.8960   24.144   4.9938   13.324   7.3178   33.573   6.8318   46.740   13.135   75.686   8.0088 -28.94582 15.38417 
1 1 1   -3  -14   20 o  154.270   4.7510  136.934   8.3881  137.257   8.4328  106.777   81.583  154.447   4.7708  109.909   43.574 44.53864 43.83439 
1 1 1   -3  -13    1 o  371.644   5.2073  790.944   22.148  793.310   31.458  788.619   31.188  372.060   7.3878  370.961   7.3462 1.098572 10.41855 
1 1 1   -3  -13    2 o  625.880   13.452  2252.30   96.354  2259.88   99.654  2143.52  377.554  626.833   13.891  585.227   57.099 41.60541 58.76402 
1 1 1   -3  -13    3 o  577.237   12.904  1914.87   85.249  1906.62   87.855  2047.79  352.635  575.909   13.330  574.818   54.245 1.091553 55.85906 
1 1 1   -3  -13    4 o  325.381   5.1930  606.247   19.338  612.820   19.699  431.652  101.523  327.137   5.2615  268.869   33.736 58.26831 34.14410 
1 1 1   -3  -13    5 o  728.070   11.567  3043.72   96.377  3074.15  136.423  3013.40  136.174  730.463   16.319  723.169   16.453 7.293945 23.17375 
1 1 1   -3  -13    6 o  468.103   7.1124  1255.56   38.103  1223.35   53.688  1288.26   54.085  461.734   10.160  473.849   9.9734 -12.11490 14.23696 
1 1 1   -3  -13    7 o  334.866   6.5805  642.465   25.219  642.465   25.219   0.0000   0.0000  334.866   6.5805  ?   ?  0.000000 6.580488 
1 1 1   -3  -13    8 o  180.985   0.6565  187.438   1.3598  180.611   2.0119  193.180   1.8450  177.656   0.9895  183.735   0.8774 -6.078705 1.322516 
1 1 1   -3  -13    9 o  566.445   12.745  1845.92   82.621  1845.92   82.621   0.0000   0.0000  566.445   12.745  ?   ?  0.000000 12.74480 
1 1 1   -3  -13   10 o   52.201   6.7494   15.877   3.9377   15.715   3.9464   52.670   59.469   51.922   6.8052  103.174   38.103 -51.25227 38.70587 
1 1 1   -3  -13   11 o  209.779   3.4538  251.937   8.2919  250.314   8.3226  470.858   96.668  209.102   3.4778  280.363   30.626 -71.26144 30.82240 
1 1 1   -3  -13   12 o  324.701   5.9910  604.226   22.263  565.885  124.241  605.498   22.629  304.208   36.409  325.035   6.0833 -20.82736 36.91396 
1 1 1   -3  -13   13 f  110.237   1.3775   69.545   1.7378   0.0000   0.0000   69.545   1.7378  ?   ?   110.237   1.3775 0.000000 1.377472 
1 1 1   -3  -13   14 o  357.020   7.6790  731.936   31.376   0.0000   0.0000  731.936   31.376  ?   ?   357.020   7.6790 0.000000 7.679025 
1 1 1   -3  -13   15 o  116.227   2.3601   77.334   3.1394   64.679   4.9400   85.908   4.0660  106.247   4.0627  122.487   2.9005 -16.23971 4.991853 
1 1 1   -3  -13   16 o  128.374   1.7014   94.331   2.4997  104.558   5.8064   92.004   2.7695  135.074   3.7561  126.776   1.9088 8.298317 4.213301 
1 1 1   -3  -13   17 o   89.914   3.5440   46.342   3.6469   41.672   6.2589   48.742   4.4873   84.846   6.4950   92.177   4.2536 -7.331284 7.763960 
1 1 1   -3  -13   18 o  180.919   3.2100  187.631   6.6465  188.012   6.6704  134.844   78.566  181.102   3.2183  129.794   44.189 51.30698 44.30630 
1 1 1   -3  -13   19 o   87.431   5.4831   44.177   5.4587   58.787   8.2670   32.883   7.2685  100.576   7.2303   74.766   8.6546 25.81018 11.27738 
1 1 1   -3  -13   20 o   19.664   9.4987 -10.0141   6.4662 -29.4544   9.0012   10.715   9.2949   18.028   9.1059   43.822   15.189 -25.79396 17.70915 
1 1 1   -3  -13   21 o   96.886   7.9449   55.005   8.7319   55.005   8.7319   0.0000   0.0000   96.886   7.9449  ?   ?  0.000000 7.944907 
1 1 1   -3  -12    1 o  327.544   4.4461  614.280   16.667  593.157   23.391  636.064   23.754  321.764   6.3519  333.206   6.2291 -11.44226 8.896549 
1 1 1   -3  -12    2 o  374.798   5.4134  804.499   23.220  782.343   32.717  826.986   32.960  369.440   7.7381  379.848   7.5819 -10.40744 10.83348 
1 1 1   -3  -12    3 o  192.046   1.0791  211.054   2.3717  287.597   6.5235  199.396   2.5459  224.166   2.5428  186.666   1.1918 37.50006 2.808226 
1 1 1   -3  -12    4 o  414.023   5.9793  981.778   28.332  1018.91   40.478  946.111   39.669  421.595   8.3892  406.242   8.5324 15.35312 11.96584 
1 1 1   -3  -12    5 f  481.917   7.0446  1330.57   38.853  1292.43   54.734  1369.32   55.162  474.657   10.076  488.598   9.8648 -13.94055 14.10096 
1 1 1   -3  -12    6 o  322.960   6.1205  597.392   22.622  597.392   22.622   0.0000   0.0000  322.960   6.1205  ?   ?  0.000000 6.120472 
1 1 1   -3  -12    7 f  395.422   8.5007  896.339   38.469  896.339   38.469   0.0000   0.0000  395.422   8.5007  ?   ?  0.000000 8.500663 
1 1 1   -3  -12    8 o  263.106   4.1236  396.302   12.417  372.809   89.006  396.769   12.539  250.023   31.827  263.259   4.1619 -13.23610 32.09827 
1 1 1   -3  -12    9 o  311.217   6.1297  554.854   21.832  554.854   21.832   0.0000   0.0000  311.217   6.1297  ?   ?  0.000000 6.129671 
1 1 1   -3  -12   10 f   54.123   3.7465   16.850   2.3064   10.453   3.5642   21.458   3.0251   42.046   7.6904   61.063   4.3573 -19.01771 8.839012 
1 1 1   -3  -12   11 o  223.619   32.553  302.343   80.866   0.0000   0.0000  302.343   80.866  ?   ?   223.619   32.553 0.000000 32.55320 
1 1 1   -3  -12   12 o  216.360   3.2556  267.981   8.0614  267.610   8.0953  311.977   88.209  216.210   3.2716  225.757   35.297 -9.546524 35.44796 
1 1 1   -3  -12   13 o  227.726   2.5094  296.834   6.5400  277.742   9.3592  315.051   9.1425  220.244   3.7131  234.583   3.4054 -14.33827 5.038252 
1 1 1   -3  -12   14 o  348.143   6.2173  694.933   24.772  547.550  133.770  700.167   25.208  294.997   40.707  349.441   6.3032 -54.44394 41.19228 
1 1 1   -3  -12   15 o  284.136   5.3542  462.826   17.411   0.0000   0.0000  462.826   17.411  ?   ?   284.136   5.3542 0.000000 5.354185 
1 1 1   -3  -12   16 o  295.733   5.7806  501.923   19.565  501.234   19.770  534.523  135.931  295.521   5.8456  281.405   43.619 14.11542 44.00896 
1 1 1   -3  -12   17 o   63.342   6.6213   23.327   4.7290   37.702   7.0556   11.603   6.3721   80.516   7.7527   43.984   12.221 36.53210 14.47225 
1 1 1   -3  -12   18 o   58.946   7.5651   20.382   4.9858   37.372   7.7001   8.1178   6.5424   79.914   8.5520   38.168   12.753 41.74550 15.35489 
1 1 1   -3  -12   19 o  108.087   3.8287   67.045   4.7362   61.464   7.0905   71.541   6.3641  103.099   6.0356  111.541   4.9854 -8.442513 7.828390 
1 1 1   -3  -12   20 o   72.102   8.6012   30.660   6.9574   0.0000   0.0000   30.660   6.9574  ?   ?    72.102   8.6012 0.000000 8.601194 
1 1 1   -3  -12   21 f  253.285   3.2597  368.169   9.4489  332.995   12.788  410.468   14.023  240.524   4.6455  267.061   4.5882 -26.53687 6.529312 
1 1 1   -3  -11    1 o  461.553   6.9111  1221.18   36.506  1261.03   51.979  1182.39   51.283  468.622   9.6919  453.745   9.8756 14.87701 13.83689 
1 1 1   -3  -11    2 o  155.762   0.6034  138.833   1.0757  134.467   1.5747  142.653   1.4730  153.292   0.8976  157.889   0.8152 -4.597321 1.212502 
1 1 1   -3  -11    3 o  259.806   2.6125  386.331   7.7679  391.874   11.168  381.136   10.812  261.633   3.7297  258.026   3.6613 3.607178 5.226493 
1 1 1   -3  -11    4 f  245.011   2.1823  343.559   6.1192  339.442   8.7442  347.509   8.5663  243.521   3.1375  246.400   3.0378 -2.878937 4.367146 
1 1 1   -3  -11    5 f   41.345   4.9750   9.9293   2.3068   25.265   3.7354   0.4751   2.9329   66.240   4.9635   19.373   8.0431 46.86666 9.451334 
1 1 1   -3  -11    6 o  405.230   5.9996  940.506   27.824  939.117   39.289  941.903   39.409  404.749   8.4818  405.348   8.4951 -0.5988770 12.00452 
1 1 1   -3  -11    7 o   76.406   0.9637   33.407   0.8427   28.413   1.2203   37.959   1.1651   70.463   1.5133   81.445   1.2500 -10.98225 1.962772 
1 1 1   -3  -11    8 o  246.941   3.7916  349.067   10.716  349.067   10.716   0.0000   0.0000  246.941   3.7916  ?   ?  0.000000 3.791621 
1 1 1   -3  -11    9 o  249.002   3.0360  354.879   8.6518  327.193   11.907  385.847   12.593  239.062   4.3520  259.610   4.2385 -20.54799 6.074910 
1 1 1   -3  -11   10 o  359.131   7.0763  739.125   29.084  655.507  144.570  742.653   29.691  329.067   39.157  359.977   7.2070 -30.90979 39.81448 
1 1 1   -3  -11   11 o  434.397   9.8408  1083.27   48.923   0.0000   0.0000  1083.27   48.923  ?   ?   434.397   9.8408 0.000000 9.840753 
1 1 1   -3  -11   12 o  281.274   4.4394  453.047   14.291  455.503   14.465  353.301   92.198  282.033   4.4816  241.179   34.376 40.85451 34.66676 
1 1 1   -3  -11   13 o  144.355   1.7605  119.258   2.9085  119.319   2.9119   93.366   60.112  144.392   1.7621  123.678   38.423 20.71349 38.46321 
1 1 1   -3  -11   14 o  154.453   3.2856  136.578   5.8077   0.0000   0.0000  136.578   5.8077  ?   ?   154.453   3.2856 0.000000 3.285588 
1 1 1   -3  -11   15 o  240.661   4.3451  331.773   11.968   0.0000   0.0000  331.773   11.968  ?   ?   240.661   4.3451 0.000000 4.345135 
1 1 1   -3  -11   16 o  194.599   2.0643  216.763   4.5975  200.051   6.9925  229.489   6.1018  186.903   3.2690  200.209   2.6630 -13.30606 4.216427 
1 1 1   -3  -11   17 o  143.966   2.3712  118.669   3.9069  107.518   7.1393  123.437   4.6679  136.928   4.5558  146.813   2.7781 -9.885056 5.336060 
1 1 1   -3  -11   18 o  394.733   5.2346  895.110   23.648  860.843   33.327  929.859   33.560  386.294   7.5383  401.581   7.3022 -15.28647 10.49515 
1 1 1   -3  -11   19 o   78.573   5.9628   35.763   5.3220   42.686   8.0095   30.291   7.1214   85.434   8.2963   71.711   8.8662 13.72323 12.14244 
1 1 1   -3  -11   20 o   34.580   12.350   6.1726   6.1783   0.6293   9.9229   9.6820   7.8953   33.938   14.479   41.386   14.009 -7.448231 20.14637 
1 1 1   -3  -11   21 o   46.538   11.823   13.345   6.3093   17.718   9.3914   9.7483   8.5178   53.232   14.852   41.793   14.537 11.43927 20.78244 
1 1 1   -3  -11   22 o  119.224   4.3501   81.843   5.9355   61.816   7.4802  115.889   9.7532  103.063   6.3730  141.472   6.0239 -38.40881 8.769444 
1 1 1   -3  -10    1 o  173.718   0.7968  172.692   1.5841  172.692   1.5841   0.0000   0.0000  173.718   0.7968  ?   ?  0.000000 0.7967761 
1 1 1   -3  -10    2 o  516.042   7.8058  1528.08   46.100  1519.46   65.180  1536.70   65.210  513.860   11.083  516.782   11.026 -2.921936 15.63356 
1 1 1   -3  -10    3 o  481.993   7.1969  1332.18   39.699  1323.69   56.180  1340.66   56.107  479.939   10.228  483.021   10.150 -3.082916 14.40941 
1 1 1   -3  -10    4 o  402.841   5.4721  929.624   25.228  885.660   35.334  975.342   36.033  392.974   7.8566  412.416   7.6342 -19.44244 10.95476 
1 1 1   -3  -10    5 o  355.492   4.9855  723.727   20.283  674.349   28.565  773.940   28.806  342.996   7.2769  367.488   6.8492 -24.49136 9.993240 
1 1 1   -3  -10    6 o   99.405   0.7224   56.544   0.8218   52.147   1.2096   60.315   1.1200   95.460   1.1072  102.665   0.9532 -7.204903 1.461008 
1 1 1   -3  -10    7 o  487.310   9.3200  1361.95   51.978  1361.95   51.978   0.0000   0.0000  487.310   9.3200  ?   ?  0.000000 9.320045 
1 1 1   -3  -10    8 o  188.070   0.7982  202.403   1.7180  208.948   2.3581  194.998   2.5080  191.086   1.0783  184.596   1.1872 6.489792 1.603752 
1 1 1   -3  -10    9 o  441.493   9.9781  1118.12   50.416  1306.55  233.593  1108.92   51.633  464.740   44.462  439.640   10.262 25.10019 45.63043 
1 1 1   -3  -10   10 o  383.094   8.2596  841.341   36.213   0.0000   0.0000  841.341   36.213  ?   ?   383.094   8.2596 0.000000 8.259612 
1 1 1   -3  -10   11 o  410.768   7.1313  967.037   33.525  967.037   33.525   0.0000   0.0000  410.768   7.1313  ?   ?  0.000000 7.131299 
1 1 1   -3  -10   12 o  435.188   6.0045  1085.11   29.905  1095.44   42.807  1075.26   41.796  436.969   8.5598  432.941   8.4355 4.027924 12.01783 
1 1 1   -3  -10   13 o  114.885   2.9459   75.552   3.8733   75.720   3.8827   41.121   55.610  115.013   2.9498   95.808   36.529 19.20490 36.64814 
1 1 1   -3  -10   14 o  393.121   7.0075  886.300   31.527  655.430  150.046  896.963   32.247  324.173   41.388  395.465   7.1250 -71.29108 41.99702 
1 1 1   -3  -10   15 o  338.206   4.7527  655.309   18.396  694.006   26.475  619.188   25.579  347.850   6.6504  328.548   6.8028 19.30246 9.513485 
1 1 1   -3  -10   16 o   94.058   3.6036   50.668   3.8791   25.539   7.1490   61.154   4.6181   65.899   9.7755  103.326   3.9053 -37.42719 10.52672 
1 1 1   -3  -10   17 f  208.429   2.4276  248.723   5.7908  213.712   8.5597  278.270   7.8635  193.125   3.8728  220.425   3.1171 -27.29953 4.971417 
1 1 1   -3  -10   18 o   21.690   9.9366  -3.8565   5.5680 -27.5515   8.8240   11.820   7.1773   18.273   9.2028   44.582   13.161 -26.30895 16.05916 
1 1 1   -3  -10   19 o  309.081   4.3560  548.483   15.408  507.719   21.979  587.876   21.607  296.776   6.4713  319.540   5.9083 -22.76401 8.762726 
1 1 1   -3  -10   20 o   71.332   7.1648   29.741   5.7700   17.872   10.116   35.464   7.0248   53.746   15.556   77.766   8.0075 -24.02069 17.49625 
1 1 1   -3  -10   21 o   41.067   15.211   8.4803   9.4908   8.1413   9.5928   24.170   65.260   40.777   15.255   79.613   35.459 -38.83586 38.60104 
1 1 1   -3  -10   22 o  147.730   4.9292  125.885   8.3338   72.196   81.395  126.454   8.3778   91.470   40.222  148.059   4.9442 -56.58927 40.52432 
1 1 1   -3   -9    1 o  261.792   3.1319  392.415   9.3834  399.884   13.431  385.294   13.115  264.191   4.4423  259.328   4.4188 4.862366 6.265776 
1 1 1   -3   -9    2 o  170.310   0.8558  165.984   1.6681  165.984   1.6681   0.0000   0.0000  170.310   0.8558  ?   ?  0.000000 0.8558358 
1 1 1   -3   -9    3 o  126.076   0.5788   90.958   0.8351   94.193   1.3020   88.697   1.0885  128.297   0.8868  124.498   0.7639 3.798447 1.170452 
1 1 1   -3   -9    4 o  306.789   3.9397  538.982   13.832  507.295   19.267  572.685   19.871  297.515   5.6587  316.122   5.4923 -18.60773 7.885847 
1 1 1   -3   -9    5 o   62.182   1.1946   22.127   0.8502   21.410   1.6436   22.389   0.9934   61.161   2.3481   62.548   1.3877 -1.387012 2.727492 
1 1 1   -3   -9    6 o  185.876   0.8223  197.708   1.7492  197.708   1.7492   0.0000   0.0000  185.876   0.8223  ?   ?  0.000000 0.8222617 
1 1 1   -3   -9    7 o  245.236   2.4857  344.206   6.9764  387.914   10.401  308.462   9.4060  260.318   3.4913  232.132   3.5405 28.18607 4.972355 
1 1 1   -3   -9    8 o  423.457   9.4092  1028.56   45.600  1272.74  220.721  1017.67   46.605  458.833   42.516  421.182   9.6686 37.65039 43.60162 
1 1 1   -3   -9    9 o  194.673   1.0685  216.865   2.3805  212.846   3.2862  221.303   3.4531  192.857   1.4889  196.651   1.5343 -3.793701 2.137963 
1 1 1   -3   -9   10 o  325.721   6.5838  607.779   24.543  603.925   24.962  719.560  134.449  324.679   6.7178  347.857   34.215 -23.17761 34.86818 
1 1 1   -3   -9   11 o  432.039   5.7597  1069.11   28.479  955.733   39.196  1195.90   41.449  408.272   8.3887  456.746   7.9294 -48.47443 11.54317 
1 1 1   -3   -9   12 o  357.939   4.7135  733.681   19.309  731.025   27.326  736.330   27.287  357.156   6.6853  358.452   6.6517 -1.296173 9.430686 
1 1 1   -3   -9   13 o  143.164   1.8726  117.300   3.0682  117.235   3.0717  145.762   64.438  143.125   1.8753  152.692   37.214 -9.567337 37.26131 
1 1 1   -3   -9   14 o  200.350   2.6156  229.762   5.9973  204.872   80.361  229.901   6.0141  179.886   40.062  200.411   2.6221 -20.52483 40.14819 
1 1 1   -3   -9   15 o  316.245   4.4354  572.862   16.053  506.606   22.255  644.729   23.178  297.221   6.5426  335.353   6.0392 -38.13223 8.903799 
1 1 1   -3   -9   16 o  288.572   3.8507  476.946   12.717  426.596   17.914  528.106   18.057  272.764   5.7385  303.541   5.1979 -30.77728 7.742676 
1 1 1   -3   -9   17 o   52.143   7.7901   15.974   4.5062  -5.2338   9.1455   22.773   5.1784   28.528   12.940   62.520   7.3796 -33.99275 14.89629 
1 1 1   -3   -9   18 o  354.392   5.1978  720.919   21.081  663.308   29.733  779.162   29.895  339.321   7.6564  367.935   7.0996 -28.61432 10.44152 
1 1 1   -3   -9   19 o  276.085   3.8694  437.251   12.226  372.461   17.594  497.751   17.001  254.357   6.0439  294.310   5.0476 -39.95357 7.874432 
1 1 1   -3   -9   20 o   40.537   11.699   9.9173   5.7292   2.3788   9.1283   14.817   7.3592   34.289   14.209   49.089   12.922 -14.80087 19.20617 
1 1 1   -3   -9   21 o  203.106   5.2473  237.872   12.197  237.682   12.278  252.090  106.197  203.014   5.2847  148.892   51.355 54.12132 51.62601 
1 1 1   -3   -9   22 o  111.954   6.0517   72.810   7.7249  101.339   87.874   72.588   7.7550   98.404   42.547  111.773   6.0853 -13.36913 42.98023 
1 1 1   -3   -9   23 o   85.971   6.5745   43.289   6.4196   80.434   10.346   20.033   8.1861  116.860   7.7800   56.222   12.985 60.63882 15.13704 
1 1 1   -3   -8    1 o   35.534   4.3835   7.3427   1.7449   7.0838   2.6137   7.5508   2.3435   34.536   6.8548   35.818   5.9240 -1.282806 9.059916 
1 1 1   -3   -8    2 o  234.547   1.9221  314.864   5.1594  308.092   7.3108  321.584   7.2823  231.985   2.7536  237.012   2.6847 -5.027496 3.845797 
1 1 1   -3   -8    3 o  220.803   3.3143  279.169   8.3751  277.716   8.4175  422.322   83.536  220.227   3.3398  264.175   28.060 -43.94846 28.25776 
1 1 1   -3   -8    4 o  269.593   4.6382  416.428   14.310  416.428   14.310   0.0000   0.0000  269.593   4.6382  ?   ?  0.000000 4.638162 
1 1 1   -3   -8    5 o  323.225   4.2181  598.399   15.603  621.840   22.119  575.180   22.014  329.348   5.8683  316.730   6.0733 12.61819 8.445219 
1 1 1   -3   -8    6 o  155.468   0.5580  138.311   0.9928  159.166   1.4776  121.148   1.3405  166.777   0.7742  145.502   0.8050 21.27469 1.116838 
1 1 1   -3   -8    7 o   78.553   1.1912   35.311   1.0709   14.556   28.055   35.342   1.0717   65.033   25.625   78.586   1.1916 -13.55302 25.65316 
1 1 1   -3   -8    8 o  127.550   0.9268   93.098   1.3529   93.148   1.3538   54.268   37.589  127.584   0.9272   96.443   30.449 31.14104 30.46347 
1 1 1   -3   -8    9 o  219.038   1.6365  274.561   4.1024  243.447   5.0628  334.048   7.0004  206.248   2.1449  241.591   2.5319 -35.34325 3.318276 
1 1 1   -3   -8   10 o  436.346   5.8263  1090.49   29.095  1049.36   40.799  1133.06   41.504  427.837   8.3325  444.589   8.1571 -16.75214 11.66053 
1 1 1   -3   -8   11 o  112.822   0.8675   72.839   1.1202   55.939   1.5817   89.845   1.5866   98.870   1.3978  125.301   1.1064 -26.43171 1.782727 
1 1 1   -3   -8   12 o  350.207   4.7969  702.318   19.226  661.435   26.810  745.601   27.586  339.729   6.8955  360.713   6.6822 -20.98428 9.602112 
1 1 1   -3   -8   13 o  734.779   15.100  3115.87  126.981  3157.07  132.078  2612.77  461.536  739.406   15.608  625.554   65.436 113.8522 67.27192 
1 1 1   -3   -8   14 o  342.587   7.1584  673.092   28.066  800.527  153.446  668.681   28.548  361.481   37.643  341.447   7.3056 20.03479 38.34582 
1 1 1   -3   -8   15 o  196.748   1.9677  221.550   4.4307  189.579   6.4971  249.345   6.0580  181.972   3.1197  208.712   2.5362 -26.73953 4.020567 
1 1 1   -3   -8   16 o  291.314   4.1166  486.105   13.725  423.116   19.290  550.685   19.532  271.610   6.2055  309.938   5.5064 -38.32724 8.296309 
1 1 1   -3   -8   17 o  360.088   5.1295  743.443   21.139  740.420   30.356  746.290   29.454  358.972   7.3890  360.441   7.1403 -1.469055 10.27525 
1 1 1   -3   -8   18 o  104.432   3.9505   62.511   4.7216   61.968   9.1015   62.711   5.5229  103.450   7.7437  104.567   4.6150 -1.116745 9.014566 
1 1 1   -3   -8   19 o  207.715   2.9912  247.235   7.1107  263.451   11.091  235.920   9.2653  214.226   4.5239  202.795   3.9921 11.43088 6.033435 
1 1 1   -3   -8   20 o  204.360   3.0350  239.465   7.0983  156.366   12.061  283.502   8.7799  164.563   6.4040  222.292   3.4512 -57.72945 7.274749 
1 1 1   -3   -8   21 o  ?   ?  -49.2333   7.5850 -53.4698   13.002 -47.0476   9.3389  ?   ?   ?   ?  0.000000      ? 
1 1 1   -3   -8   22 o   18.810   9.2153 -12.6465   6.7035 -39.9676   11.755   0.5212   8.1606   20.092   10.178   30.591   13.092 -10.49871 16.58315 
1 1 1   -3   -8   23 o  110.208   4.7143   70.167   5.9461   93.530   9.7850   56.489   7.4871  126.428   6.7876   98.196   6.7023 28.23138 9.538923 
1 1 1   -3   -7    1 o  235.057   2.9363  316.290   7.8989  298.124   66.675  316.549   7.9549  223.251   26.621  235.153   2.9559 -11.90125 26.78425 
1 1 1   -3   -7    2 o  198.500   0.7691  225.477   1.7472  175.111   50.941  225.536   1.7483  170.043   27.085  198.526   0.7695 -28.48366 27.09610 
1 1 1   -3   -7    3 o  268.178   3.8046  411.862   11.677  342.612   75.187  413.574   11.820  238.235   28.118  268.732   3.8433 -30.49763 28.37977 
1 1 1   -3   -7    5 o  258.002   3.0405  381.118   8.9776  439.859   13.262  331.436   12.197  277.102   4.1820  240.521   4.4310 36.58047 6.092858 
1 1 1   -3   -7    6 o  304.049   4.9843  529.750   17.344  488.995   98.157  531.063   17.621  283.400   30.758  304.420   5.0578 -21.01935 31.17073 
1 1 1   -3   -7    7 o  374.451   5.0786  803.292   21.764  735.432   30.141  877.216   31.459  358.053   7.3555  391.089   7.0285 -33.03638 10.17365 
1 1 1   -3   -7    8 o  600.232   9.2979  2068.32   63.871  2039.78   90.313  2096.88   90.340  595.079   13.261  603.404   13.082 -8.324951 18.62781 
1 1 1   -3   -7    9 o   69.758   1.1197   27.847   0.8939   20.324   1.3456   33.788   1.1958   59.593   1.9730   76.840   1.3598 -17.24643 2.396261 
1 1 1   -3   -7   10 o  469.595   6.7539  1263.52   36.298  1226.60   51.049  1301.27   51.621  462.370   9.6471  476.258   9.4708 -13.88806 13.51898 
1 1 1   -3   -7   11 o  379.580   4.9248  825.034   21.394  883.896   30.841  770.438   29.702  392.761   6.8612  366.672   7.0781 26.08878 9.857739 
1 1 1   -3   -7   12 o  196.279   1.3915  220.466   3.1257  194.597   3.9623  263.091   5.0862  184.400   1.8775  214.408   2.0728 -30.00769 2.796698 
1 1 1   -3   -7   13 o   54.863   8.4348   17.668   5.1264   17.523   5.1552   30.578   48.604   54.618   8.5258   87.389   33.933 -32.77037 34.98750 
1 1 1   -3   -7   14 o  384.521   7.7423  848.277   34.071  834.636  165.224  848.883   34.820  367.709   39.902  384.637   7.9100 -16.92737 40.67857 
1 1 1   -3   -7   15 o  293.109   3.9974  492.014   13.409  448.384   18.966  535.623   18.961  279.677   5.9254  305.720   5.4194 -26.04324 8.029942 
1 1 1   -3   -7   16 o  218.817   2.6091  274.099   6.5338  237.251   9.6188  305.668   8.9030  203.516   4.1297  231.043   3.3670 -27.52747 5.328383 
1 1 1   -3   -7   17 o  373.876   5.3391  801.561   22.845  851.529   33.116  756.190   31.556  384.957   7.5168  362.750   7.6011 22.20688 10.69018 
1 1 1   -3   -7   18 o  153.340   2.2769  134.618   3.9958  146.540   7.2419  129.400   4.7912  159.902   3.9573  150.319   2.7850 9.582718 4.839075 
1 1 1   -3   -7   19 o  141.766   3.1919  115.178   5.1787  114.307   9.9001  115.506   6.0763  140.940   6.1377  141.927   3.7409 -0.9874878 7.187907 
1 1 1   -3   -7   20 o  123.869   8.4474   89.559   11.904   91.459   12.031   1.2187   82.035  125.182   8.4472   82.494   37.920 42.68798 38.84946 
1 1 1   -3   -7   21 o  168.991   3.6128  164.045   6.9872   43.814   81.929  164.926   7.0127   87.020   39.168  169.444   3.6163 -82.42397 39.33437 
1 1 1   -3   -7   22 o  120.054   4.3078   83.036   5.9187   95.823   10.359   76.838   7.2120  128.043   7.0966  115.249   5.4679 12.79398 8.958714 
1 1 1   -3   -7   23 o   88.593   6.3238   45.943   6.3696   75.967   9.4058   20.510   8.6568  113.655   7.2693   56.537   13.555 57.11753 15.38099 
1 1 1   -3   -6    2 o  190.453   0.9633  207.568   2.0997  207.520   2.1011  243.265   57.597  190.431   0.9641  202.120   25.465 -11.68887 25.48285 
1 1 1   -3   -6    3 o  305.917   5.6285  536.288   19.706  565.323  110.212  535.329   20.029  305.906   31.952  305.636   5.7260 0.2703247 32.46107 
1 1 1   -3   -6    4 o  162.635   0.7853  151.361   1.4616  115.981   38.483  151.412   1.4627  138.118   25.277  162.663   0.7857 -24.54471 25.28916 
1 1 1   -3   -6    6 o  162.170   0.5582  150.494   1.0359  142.090   1.3905  160.975   1.5529  157.576   0.7711  167.721   0.8090 -10.14484 1.117604 
1 1 1   -3   -6    7 o  280.280   3.5265  449.843   11.312  452.145   16.041  447.566   15.954  280.896   4.9899  279.470   4.9880 1.425842 7.055469 
1 1 1   -3   -6    8 o  328.128   4.2849  616.618   16.091  600.733   22.579  633.011   22.937  323.736   6.0943  332.325   6.0308 -8.589478 8.573855 
1 1 1   -3   -6    9 o  241.458   2.0685  333.673   5.7160  337.048   8.2145  330.504   7.9588  242.656   2.9580  240.291   2.8941 2.365479 4.138266 
1 1 1   -3   -6   10 o  281.501   3.4174  453.619   11.010  483.888   15.820  425.188   15.332  290.691   4.7552  272.482   4.9166 18.20825 6.839955 
1 1 1   -3   -6   11 o  135.020   0.7373  104.321   1.1393   89.488   1.5963  119.720   1.6265  125.052   1.1154  144.642   0.9826 -19.59013 1.486478 
1 1 1   -3   -6   12 o  160.477   0.7601  147.368   1.3959  139.883   2.0188  154.225   1.9323  156.347   1.1282  164.167   1.0284 -7.820557 1.526640 
1 1 1   -3   -6   13 o  134.708   1.5300  103.847   2.3587  103.862   2.3606   94.005   59.511  134.718   1.5311  124.390   38.162 10.32845 38.19297 
1 1 1   -3   -6   14 o  296.998   5.9661  505.532   20.279  624.505  124.434  502.286   20.554  320.594   34.455  296.035   6.0666 24.55899 34.98509 
1 1 1   -3   -6   15 o  317.761   4.1751  578.308   15.183  621.711   22.406  541.453   20.647  329.318   5.9450  307.335   5.8700 21.98322 8.354649 
1 1 1   -3   -6   16 o  184.655   2.0965  195.167   4.4305  169.694   7.0416  211.858   5.7001  172.139   3.5743  192.376   2.5890 -20.23633 4.413497 
1 1 1   -3   -6   17 o   85.080   4.3588   41.588   4.2299   29.967   7.0458   48.136   5.2891   71.635   8.7779   91.490   5.0712 -19.85468 10.13752 
1 1 1   -3   -6   18 f  129.365   3.0879   95.853   4.5717  144.904   10.555   84.526   5.0722  158.868   5.8054  121.458   3.6490 37.40988 6.856921 
1 1 1   -3   -6   19 o   69.908   7.8712   28.565   6.1878   62.528   12.336   17.146   7.1528  103.174   10.598   53.159   12.037 50.01480 16.03748 
1 1 1   -3   -6   20 o   92.089   12.889   51.141   13.212   52.248   13.309 -23.4883  109.302   93.120   12.829   86.278   40.960 6.841454 42.92169 
1 1 1   -3   -6   21 o   33.416   12.986   4.5716   7.1224   2.8730   10.385   6.0803   9.7871   36.270   15.103   38.588   15.158 -2.318436 21.39735 
1 1 1   -3   -6   22 o   50.438   12.053   15.946   6.8627 -15.3800   10.283   41.108   9.2154   24.561   11.892   82.661   9.9406 -58.10009 15.49940 
1 1 1   -3   -6   23 o   89.858   7.3407   47.689   7.4831   88.684   13.333   28.839   9.0413  121.457   9.6724   67.828   12.091 53.62949 15.48344 
1 1 1   -3   -5    1 o  594.846   13.934  2036.91   94.856   0.0000   0.0000  2036.91   94.856  ?   ?   594.846   13.934 0.000000 13.93363 
1 1 1   -3   -5    2 o  777.605   17.695  3496.55  157.476  3630.53  610.125  3486.99  162.999  730.265   74.026  776.237   18.348 -45.97247 76.26599 
1 1 1   -3   -5    3 o   19.399   7.5042   1.3625   2.3701   1.2457   2.3834   11.770   22.495   19.183   7.4960   58.420   22.969 -39.23727 24.16154 
1 1 1   -3   -5    4 o  408.642   5.1156  956.685   23.924  992.919   34.245  922.143   33.437  416.067   7.1919  400.952   7.2867 15.11526 10.23814 
1 1 1   -3   -5    5 o  107.738   0.8832   66.423   1.0889   55.107   29.672   66.439   1.0897   94.895   26.373  107.750   0.8837 -12.85534 26.38733 
1 1 1   -3   -5    6 o  392.578   7.6590  885.183   34.411   0.0000   0.0000  885.183   34.411  ?   ?   392.578   7.6590 0.000000 7.659007 
1 1 1   -3   -5    7 o  196.131   1.2005  220.140   2.6947  225.580   3.8496  214.913   3.7734  198.530   1.6943  193.779   1.7015 4.750946 2.401172 
1 1 1   -3   -5    8 o   97.025   0.8309   53.870   0.9226   74.650   1.4045   38.101   1.2236  114.213   1.0745   81.594   1.3103 32.61862 1.694555 
1 1 1   -3   -5    9 o  553.970   8.1938  1761.15   51.948  1876.28   74.258  1650.81   72.699  571.030   11.363  535.488   11.863 35.54181 16.42665 
1 1 1   -3   -5   10 o  111.009   0.8335   70.517   1.0590   49.689   1.4718   92.873   1.5248   93.182   1.3801  127.395   1.0459 -34.21294 1.731624 
1 1 1   -3   -5   11 o  111.127   0.8975   70.668   1.1415   55.666   1.6323   85.027   1.5970   98.628   1.4461  121.895   1.1448 -23.26726 1.844352 
1 1 1   -3   -5   12 o  177.135   1.0313  179.553   2.0907  149.858   3.1919  201.868   2.7670  161.821   1.7235  187.818   1.2873 -25.99730 2.151166 
1 1 1   -3   -5   13 o  462.192   6.8377  1224.47   36.168  1136.36   50.521  1317.10   51.802  444.837   9.9237  478.987   9.4499 -34.14969 13.70330 
1 1 1   -3   -5   14 o  330.804   4.4643  626.751   16.901  611.506   24.007  641.732   23.798  326.602   6.4227  334.596   6.2148 -7.994049 8.937325 
1 1 1   -3   -5   15 o  204.681   2.2202  239.792   5.2007  232.565   7.7575  245.692   7.0091  201.538   3.3633  207.162   2.9563 -5.623932 4.477917 
1 1 1   -3   -5   16 o  270.306   3.5782  418.438   11.069  421.033   16.439  416.285   14.972  271.013   5.3000  269.519   4.8540 1.494171 7.186882 
1 1 1   -3   -5   17 o   95.447   5.2504   52.399   5.7132  112.318   10.001   23.375   6.9607  139.891   6.2470   62.913   10.002 76.97787 11.79292 
1 1 1   -3   -5   18 o   21.126   10.152 -10.4903   7.1582 -10.2922   13.033 -10.5759   8.5660   32.334   14.953   24.088   11.445 8.245436 18.82977 
1 1 1   -3   -5   19 o  126.801   8.8745   93.505   12.797   94.348   12.880   28.254  113.302  127.370   8.8915  103.356   46.327 24.01456 47.17253 
1 1 1   -3   -5   20 o   51.436   13.092   16.301   7.7262   26.125   55.882   16.110   7.8011   79.802   34.210   51.129   13.230 28.67246 36.67938 
1 1 1   -3   -5   21 o   84.284   6.4509   41.416   6.1752  119.057   12.538   16.549   7.0956  142.709   7.7051   51.597   12.207 91.11126 14.43521 
1 1 1   -3   -5   22 o   62.070   11.053   23.754   7.5640   22.534   14.866   24.180   8.7864   58.312   19.212   61.943   12.817 -3.630974 23.09524 
1 1 1   -3   -5   23 o   63.618   11.159   25.228   7.8280  -4.0265   13.079   41.556   9.7714   34.122   15.476   82.294   10.623 -48.17139 18.77152 
1 1 1   -3   -5   24 o   98.249   7.1430   57.347   7.9768   40.977   14.466   64.500   9.5619   76.705   16.932  103.678   8.1236 -26.97272 18.77971 
1 1 1   -3   -4    1 o  308.802   5.2295  546.068   18.481  491.917   99.648  547.997   18.808  288.067   30.699  309.343   5.3125 -21.27631 31.15498 
1 1 1   -3   -4    2 o  356.569   4.6827  728.015   19.109  741.993   27.171  714.335   26.879  359.860   6.5975  353.086   6.6518 6.774384 9.368724 
1 1 1   -3   -4    3 o  474.212   6.5906  1288.71   35.768  1393.91   51.550  1191.04   49.670  492.853   9.1393  455.522   9.5277 37.33109 13.20243 
1 1 1   -3   -4    4 o  243.414   2.9567  339.165   8.2367  340.078   8.3013  281.164   66.147  243.741   2.9759  216.918   27.246 26.82312 27.40813 
1 1 1   -3   -4    5 f  432.529   9.1512  1074.97   45.299  1142.26  201.857  1071.40   46.485  427.165   41.827  431.760   9.4074 -4.595001 42.87199 
1 1 1   -3   -4    6 o  665.497   10.448  2551.16   79.578  2638.10  112.869  2465.22  112.214  674.612   14.619  651.888   15.041 22.72430 20.97500 
1 1 1   -3   -4    7 o  344.163   7.0247  680.102   27.669   0.0000   0.0000  680.102   27.669  ?   ?   344.163   7.0247 0.000000 7.024742 
1 1 1   -3   -4    8 o   94.340   0.8714   50.931   0.9408   50.092   1.3554   51.710   1.3070   93.557   1.2658   95.057   1.2014 -1.499603 1.745205 
1 1 1   -3   -4    9 o  175.237   0.6453  175.723   1.2941  183.087   1.9297  169.703   1.7447  178.869   0.9427  172.208   0.8852 6.661041 1.293155 
1 1 1   -3   -4   10 o  105.630   0.9307   63.849   1.1251   58.239   1.6144   69.148   1.5689  100.880   1.3983  109.924   1.2471 -9.044212 1.873686 
1 1 1   -3   -4   11 o  525.693   7.9747  1584.93   47.978  1485.03   67.174  1688.96   68.550  508.229   11.549  542.111   11.049 -33.88202 15.98314 
1 1 1   -3   -4   12 o  605.757   12.616  2111.14   87.463  2126.84   90.463  1886.18  342.468  607.903   13.003  544.008   55.796 63.89392 57.29154 
1 1 1   -3   -4   13 o  457.424   9.8873  1201.68   51.760   0.0000   0.0000  1201.68   51.760  ?   ?   457.424   9.8873 0.000000 9.887331 
1 1 1   -3   -4   14 o  373.596   5.1652  799.653   22.084  766.167   30.989  834.211   31.481  365.454   7.4092  381.362   7.2129 -15.90799 10.34035 
1 1 1   -3   -4   16 o  155.568   2.2904  138.536   4.0779  158.882   9.5104  133.952   4.5139  166.493   4.9912  152.966   2.5784 13.52693 5.617872 
1 1 1   -3   -4   17 o  309.173   6.7692  549.004   23.952   0.0000   0.0000  549.004   23.952  ?   ?   309.173   6.7692 0.000000 6.769246 
1 1 1   -3   -4   18 o  211.056   3.1692  255.163   7.6551  345.292   14.241  218.539   9.0781  245.318   5.0725  195.258   4.0625 50.06020 6.498751 
1 1 1   -3   -4   19 f   76.754   7.6419   34.333   6.6235 -11.8099   12.642   51.793   7.7763   30.753   14.391   94.495   7.2458 -63.74188 16.11203 
1 1 1   -3   -4   20 o  153.155   4.2059  134.771   7.3720  127.396   15.701  136.857   8.3495  147.453   9.3528  154.253   4.7296 -6.800354 10.48062 
1 1 1   -3   -4   21 o   87.821   9.3057   45.880   9.2104   37.052   67.826   46.045   9.2966   80.382   35.950   87.956   9.3802 -7.573982 37.15323 
1 1 1   -3   -4   22 o  108.394   5.7863   68.431   7.1520   23.794   13.789   84.858   8.3652   59.383   18.395  120.631   6.0788 -61.24826 19.37352 
1 1 1   -3   -4   23 f   26.254   12.116  -5.1681   8.4898   1.8465   13.996  -9.2519   10.679   38.614   16.836   27.645   13.027 10.96890 21.28749 
1 1 1   -3   -4   24 o   39.390   13.866   9.6186   7.7610   0.1390   14.511   13.416   9.1850   37.257   16.648   44.962   15.110 -7.704884 22.48264 
1 1 1   -3   -3    1 f  885.927   13.269  4511.00  134.539  4218.99  191.785  4793.94  188.784  854.557   19.610  911.571   18.096 -57.01416 26.68341 
1 1 1   -3   -3    2 o  146.021   0.4875  122.012   0.8147  119.404   1.1312  124.823   1.1742  144.451   0.6842  147.693   0.6947 -3.242004 0.9750801 
1 1 1   -3   -3    3 o  372.785   4.8127  795.799   20.533  803.453   29.103  788.214   28.973  374.436   6.7914  370.866   6.8262 3.570770 9.629082 
1 1 1   -3   -3    4 o  110.339   0.8238   69.669   1.0402   69.636   1.0407  103.839   33.585  110.313   0.8244  131.568   23.150 -21.25456 23.16451 
1 1 1   -3   -3    5 o  269.658   3.1574  416.291   9.7442  426.157   13.924  406.821   13.641  272.771   4.4603  266.510   4.4724 6.260712 6.316384 
1 1 1   -3   -3    6 o  458.509   6.4040  1205.91   33.605  1270.56   48.101  1144.27   46.967  470.100   8.9406  446.063   9.2003 24.03659 12.82886 
1 1 1   -3   -3    7 o  287.427   3.7286  473.204   12.265  479.922   17.367  466.519   17.324  289.321   5.2449  285.246   5.3069 4.075256 7.461371 
1 1 1   -3   -3    8 o  331.015   6.6952  628.980   25.364   0.0000   0.0000  628.980   25.364  ?   ?   331.015   6.6952 0.000000 6.695246 
1 1 1   -3   -3    9 o   81.948   1.8655   38.436   1.7495   26.151   3.2621   43.396   2.0729   67.435   4.2485   87.074   2.0801 -19.63889 4.730388 
1 1 1   -3   -3   10 o  274.405   3.1464  431.066   9.8812  410.159   13.930  452.241   14.019  267.603   4.5483  281.007   4.3591 -13.40344 6.299951 
1 1 1   -3   -3   11 o  450.013   6.0845  1160.48   31.336  1127.58   44.118  1193.98   44.517  443.257   8.6968  456.147   8.5275 -12.89053 12.17998 
1 1 1   -3   -3   12 o  574.260   12.093  1897.14   79.475  1906.58   82.046  1753.54  319.957  575.594   12.455  524.369   54.093 51.22498 55.50806 
1 1 1   -3   -3   13 o  369.731   42.457  845.914  176.392  845.914  176.392   0.0000   0.0000  369.731   42.457  ?   ?  0.000000 42.45670 
1 1 1   -3   -3   14 o  214.024   2.7301  262.210   6.6871  331.752   11.000  221.448   8.4219  240.689   3.9935  196.656   3.7420 44.03398 5.472703 
1 1 1   -3   -3   15 o  166.527   2.4487  158.742   4.6667  139.564   9.1453  165.493   5.4264  156.052   5.1207  170.023   2.7887 -13.97113 5.830863 
1 1 1   -3   -3   16 o  249.539   3.4435  356.621   9.8341  462.149   16.206  295.109   12.373  283.940   4.9870  226.913   4.7643 57.02686 6.897054 
1 1 1   -3   -3   17 o  107.820   4.8696   66.658   6.0088  140.608   11.007   35.262   7.1718  156.501   6.1453   77.856   8.1707 78.64445 10.22380 
1 1 1   -3   -3   18 o  129.648   8.0966   97.248   11.953   97.246   12.022   97.358  112.394  129.639   8.1440  125.172   50.624 4.467026 51.27452 
1 1 1   -3   -3   19 o  134.329   5.5258  103.752   8.4950  163.278   76.230  103.004   8.5482  145.611   42.864  133.837   5.5809 11.77455 43.22582 
1 1 1   -3   -3   20 o   47.782   14.373   13.929   8.4997  -5.4199   18.075   19.422   9.6310   41.112   18.460   55.781   14.831 -14.66956 23.67954 
1 1 1   -3   -3   21 o   46.687   14.437   13.552   8.4974   66.222   21.092   3.3464   9.2843  100.011   19.124   34.951   14.392 65.06051 23.93476 
1 1 1   -3   -3   22 o   70.877   10.329   30.775   8.1319   26.620   12.840   33.558   10.508   62.581   17.333   72.705   13.111 -10.12425 21.73306 
1 1 1   -3   -3   23 o   86.213   8.4205   44.762   8.2021   27.006   13.199   55.933   10.469   61.738   17.740   95.715   9.6907 -33.97734 20.21421 
1 1 1   -3   -3   24 o   34.171   15.343  -0.7664   12.483  -1.2693   12.551   45.809  120.785   33.944   15.299   62.899   31.942 -28.95530 35.41691 
1 1 1   -3   -2    1 o  463.798   6.5790  1232.22   34.921  1246.59   49.443  1217.93   49.328  466.250   9.2659  460.849   9.3527 5.400696 13.16553 
1 1 1   -3   -2    2 o  262.366   2.4789  393.961   7.4433  411.281   10.771  378.130   10.298  268.048   3.5112  257.019   3.5009 11.02954 4.958244 
1 1 1   -3   -2    3 f  122.024   0.5265   85.204   0.7353   90.890   1.0795   80.282   1.0044  126.029   0.7484  118.446   0.7409 7.582718 1.053151 
1 1 1   -3   -2    4 o  328.929   6.3325  620.039   23.838  618.381   24.288  663.585  124.462  328.479   6.4608  332.381   33.162 -3.902039 33.78535 
1 1 1   -3   -2    5 o  342.159   6.6959  671.306   26.220  716.791  133.180  669.472   26.744  343.267   34.362  341.676   6.8393 1.591705 35.03622 
1 1 1   -3   -2    6 o  355.850   4.9705  725.660   20.242  776.286   29.043  677.829   28.229  367.807   6.8995  343.652   7.1776 24.15457 9.955953 
1 1 1   -3   -2    7 o  108.888   0.7816   67.849   0.9740   76.448   1.4718   61.150   1.2991  115.579   1.1127  103.370   1.0981 12.20885 1.563302 
1 1 1   -3   -2    8 o   91.988   0.9826   48.424   1.0345   39.036   1.4111   59.332   1.5210   82.587   1.4929  101.820   1.3053 -19.23313 1.983072 
1 1 1   -3   -2    9 o  187.266   0.9192  200.682   1.9701  164.220   67.495  200.713   1.9709  159.732   37.554  187.281   0.9196 -27.54869 37.56548 
1 1 1   -3   -2   10 o  219.413   2.0553  275.538   5.1610  327.290   8.3635  243.712   6.5587  239.103   3.0564  206.335   2.7774 32.76720 4.129847 
1 1 1   -3   -2   11 o   76.879   2.8325   33.832   2.4921   35.884   3.4410   31.569   3.6141   79.166   3.7980   74.124   4.2786 5.041916 5.721090 
1 1 1   -3   -2   12 o  235.537   3.7533  317.634   10.118  344.149   96.376  317.338   10.174  236.711   36.769  235.427   3.7759 1.284409 36.96212 
1 1 1   -3   -2   13 o  272.975   3.6242  426.631   11.322  451.076   16.553  405.140   15.521  280.608   5.1545  265.939   5.0997 14.66840 7.250882 
1 1 1   -3   -2   14 o  145.778   2.2062  121.636   3.6808  154.373   6.8877  108.550   4.3547  164.193   3.6654  137.704   2.7632 26.48875 4.590291 
1 1 1   -3   -2   15 o  215.076   2.9746  264.845   7.3217  281.108   11.237  252.846   9.6521  221.505   4.4326  210.099   4.0142 11.40625 5.980093 
1 1 1   -3   -2   16 o   59.197   9.7085   20.714   6.3493   53.662   10.869   3.6474   7.8227   95.960   10.046   34.040   13.494 61.92028 16.82283 
1 1 1   -3   -2   17 o  141.827   4.8612  115.356   7.8904  140.493   15.818  107.030   9.1039  155.867   8.9045  136.547   5.8257 19.32005 10.64089 
1 1 1   -3   -2   18 o  277.439   4.8797  441.708   15.494  492.386   25.865  413.349   19.349  292.297   7.7321  268.130   6.3055 24.16653 9.977212 
1 1 1   -3   -2   19 o  102.175   8.1674   60.792   9.4708   9.9280   17.389   82.244   11.293   50.761   20.119  118.897   8.3521 -68.13518 21.78409 
1 1 1   -3   -2   20 o   98.096   8.3612   56.471   9.2972   89.446   19.371   46.601   10.598  121.102   14.249   88.323   10.703 32.77882 17.82104 
1 1 1   -3   -2   21 o  125.429   6.9904   92.047   9.9948  152.392   21.518   75.446   11.286  158.361   11.961  112.778   8.8143 45.58264 14.85779 
1 1 1   -3   -2   22 o   39.818   14.553   9.0293   8.6417   42.717   13.121 -16.7785   11.484   80.888   14.716   25.673   12.462 55.21478 19.28381 
1 1 1   -3   -2   23 o   98.343   11.173   60.666   12.352   62.076   12.418 -69.2304  119.198   99.554   11.088   59.957   30.569 39.59648 32.51799 
1 1 1   -3   -2   24 o   34.048   15.088   1.0463   11.669   30.883   84.075   0.4602   11.783   58.531   29.330   33.781   15.055 24.75052 32.96827 
1 1 1   -3   -1    1 o  613.277   9.4721  2157.02   66.482  2207.55   94.353  2107.20   93.690  619.744   13.303  605.450   13.521 14.29413 18.96807 
1 1 1   -3   -1    2 o  256.732   2.9553  377.252   8.6832  387.378   12.391  367.481   12.172  260.124   4.1622  253.355   4.1978 6.769562 5.911515 
1 1 1   -3   -1    3 f  446.535   6.6888  1142.58   34.183  1151.44   48.359  1133.74   48.324  447.951   9.4329  444.487   9.4996 3.463837 13.38742 
1 1 1   -3   -1    4 o  600.857   13.240  2079.71   91.044  2076.78   94.038  2123.42  363.710  600.297   13.688  573.961   56.087 26.33673 57.73302 
1 1 1   -3   -1    5 o   86.139   1.1422   42.461   1.1260   72.026   34.069   42.429   1.1266  108.214   27.463   86.106   1.1432 22.10820 27.48691 
1 1 1   -3   -1    6 o  197.145   1.4520  222.432   3.2760  212.237   4.6938  232.115   4.5744  192.560   2.1299  201.380   1.9848 -8.819580 2.911381 
1 1 1   -3   -1    7 o  211.573   2.0615  256.229   4.9917  268.200   7.5111  246.760   6.6803  216.418   3.0326  207.598   2.8117 8.819916 4.135510 
1 1 1   -3   -1    8 o   77.698   2.7276   34.565   2.4254   34.783   3.5407   34.373   3.3291   77.814   3.9893   77.460   3.7553 0.3537216 5.478768 
1 1 1   -3   -1    9 o  302.678   3.8378  524.745   13.294  564.863   19.142  487.370   18.477  313.895   5.3286  291.548   5.5375 22.34708 7.684968 
1 1 1   -3   -1   10 o  290.306   38.851  526.439  125.842  526.439  125.842   0.0000   0.0000  290.306   38.851  ?   ?  0.000000 38.85093 
1 1 1   -3   -1   11 o  156.178   2.4100  139.612   4.3076  139.786   4.3168   98.876   66.063  156.275   2.4136  127.050   40.394 29.22549 40.46638 
1 1 1   -3   -1   12 o  158.874   1.7686  144.454   3.2157  167.355   70.471  144.406   3.2191  163.030   38.402  158.847   1.7707 4.182953 38.44324 
1 1 1   -3   -1   13 o  157.449   1.9656  141.880   3.5418  150.616   5.4356  135.435   4.6690  162.206   2.9281  153.820   2.6523 8.386337 3.950702 
1 1 1   -3   -1   14 o  206.761   2.7045  244.726   6.3995  290.742   9.5770  207.603   8.6019  225.323   3.7139  190.391   3.9478 34.93190 5.420124 
1 1 1   -3   -1   15 o  164.947   3.4102  155.813   6.4375  167.753   9.7290  146.514   8.5859  171.074   4.9692  159.893   4.6920 11.18132 6.834319 
1 1 1   -3   -1   16 o  100.161   7.0422   57.924   8.0211  109.275   15.317   38.523   9.4153  137.301   9.8127   81.042   10.391 56.25822 14.29172 
1 1 1   -3   -1   17 o  466.748   10.191  1259.85   54.438  1268.10   55.661  1078.34  261.051  468.178   10.388  362.223   65.378 105.9558 66.19849 
1 1 1   -3   -1   18 o  165.675   6.2591  157.876   11.868  227.919  100.925  156.894   11.951  170.232   49.096  165.150   6.3228 5.081757 49.50161 
1 1 1   -3   -1   19 o   35.549   14.530   3.1648   9.3763   19.346   17.574  -3.2739   11.086   58.603   20.839   32.983   14.657 25.61929 25.47755 
1 1 1   -3   -1   20 o   24.555   11.863 -14.9991   10.091 -49.8204   17.947   1.0986   12.203   26.598   13.359   37.335   15.995 -10.73742 20.84026 
1 1 1   -3   -1   21 o   80.638   11.222   39.909   10.076 -61.7848   17.998   86.329   12.160   24.300   12.339  120.430   8.8856 -96.13006 15.20550 
1 1 1   -3   -1   22 o   25.767   12.135  -8.0526   9.2409   28.969   13.463 -41.0324   12.707   63.992   17.757   20.915   10.593 43.07726 20.67708 
1 1 1   -3   -1   23 o   28.874   13.200  -3.5580   9.7550 -28.2967   15.729   11.905   12.436   27.322   13.524   43.998   17.142 -16.67618 21.83438 
1 1 1   -3   -1   24 o   45.099   16.764   14.653   11.548   26.093   82.371   14.424   11.663   55.041   27.770   44.868   16.814 10.17283 32.46335 
1 1 1   -3    0    1 f  179.908   0.4926  185.213   1.0143  199.301   1.5146  173.756   1.3658  186.624   0.7091  174.254   0.6849 12.36990 0.9858488 
1 1 1   -3    0    2 o  666.846   10.566  2552.79   80.637  2623.29  114.664  2483.82  113.422  674.937   14.845  656.681   15.092 18.25610 21.16907 
1 1 1   -3    0    3 o  507.524   7.5370  1476.80   43.778  1620.25   62.987  1342.74   60.889  531.147   10.362  483.412   11.006 47.73425 15.11613 
1 1 1   -3    0    4 o  530.653   11.778  1620.50   71.527  1613.05   73.602  1747.03  303.389  529.336   12.149  523.337   51.315 5.998596 52.73360 
1 1 1   -3    0    5 o  464.122   9.5268  1238.39   50.603  1170.74  226.275  1241.95   51.918  426.893   47.099  464.735   9.7614 -37.84161 48.09983 
1 1 1   -3    0    6 o  156.461   0.6666  140.086   1.1936  152.249   1.7622  129.774   1.6225  163.110   0.9440  150.590   0.9414 12.51991 1.333191 
1 1 1   -3    0    7 o  228.888   2.0390  299.888   5.3412  313.941   7.7808  287.365   7.3453  234.149   2.9036  224.021   2.8650 10.12801 4.079095 
1 1 1   -3    0    8 o  149.348   0.7795  127.641   1.3323  128.861   1.9336  126.538   1.8383  150.056   1.1260  148.698   1.0802 1.358017 1.560337 
1 1 1   -3    0    9 o  240.300   2.8837  330.610   7.9305  340.110   11.429  321.789   11.013  243.659   4.0987  237.008   4.0602 6.651291 5.769248 
1 1 1   -3    0   10 o  513.160   7.7582  1511.73   45.563  1569.35   64.890  1455.69   63.991  522.043   10.861  502.707   11.123 19.33673 15.54591 
1 1 1   -3    0   11 o  176.468   2.5241  178.251   5.0976  246.164   80.064  177.974   5.1080  198.659   36.563  176.331   2.5312 22.32730 36.65023 
1 1 1   -3    0   12 o  125.080   1.6639   89.536   2.3819  105.521   4.0096   80.820   2.9609  135.775   2.5804  118.831   2.1772 16.94442 3.376164 
1 1 1   -3    0   13 o  449.083   6.8628  1156.71   35.271  1190.48   50.124  1123.57   49.643  455.086   9.6239  442.072   9.8122 13.01389 13.74400 
1 1 1   -3    0   14 o  332.307   4.8193  632.792   18.328  666.019   26.717  603.255   25.190  340.675   6.8526  324.234   6.7884 16.44080 9.645740 
1 1 1   -3    0   15 o  456.592   10.102  1202.17   52.788  1202.17   52.788   0.0000   0.0000  456.592   10.102  ?   ?  0.000000 10.10198 
1 1 1   -3    0   16 o  160.483   4.9112  147.701   9.0201  127.451   17.532  154.992   10.519  148.152   10.406  164.342   5.5929 -16.18958 11.81362 
1 1 1   -3    0   17 o  159.555   5.2331  146.131   9.5558   98.654   84.691  146.743   9.6172  121.475   45.349  159.887   5.2558 -38.41161 45.65301 
1 1 1   -3    0   18 o  170.172   4.3935  166.183   8.5566  251.975   17.953  140.966   9.7332  208.971   7.5067  156.612   5.4304 52.35910 9.264973 
1 1 1   -3    0   19 o  110.413   6.4308   70.617   8.0909  118.798   17.158   56.840   9.1751  141.986   10.636   98.623   8.2034 43.36285 13.43234 
1 1 1   -3    0   20 o   78.502   9.6132   36.858   8.4561   31.724   16.708   38.626   9.8046   68.783   20.016   79.869   11.020 -11.08520 22.84910 
1 1 1   -3    0   21 o  129.081   6.6248   97.717   9.7537  100.515   19.608   96.797   11.244  125.997   13.825  127.919   7.7163 -1.921631 15.83239 
1 1 1   -3    0   22 o   27.546   13.549 -24.7866   14.951 -25.4223   15.054   21.181  128.010   27.496   13.538   65.157   33.068 -37.66103 35.73167 
1 1 1   -3    0   23 o   87.819   9.1926   47.831   9.1021   70.300   75.346   47.498   9.1693   63.030   30.883   87.427   9.3073 -24.39625 32.25520 
1 1 1   -3    0   24 o   53.651   14.595   21.248   9.1994   81.380   78.584   20.412   9.2631   56.404   28.278   52.389   14.798 4.015263 31.91547 
1 1 1   -3    1    1 o  233.690   2.2344  312.544   5.9759  360.637   9.1156  276.297   7.9137  251.008   3.1732  219.706   3.1473 31.30194 4.469297 
1 1 1   -3    1    2 o  372.481   5.0741  794.572   21.630  778.627   30.482  810.743   30.698  368.569   7.2266  376.101   7.1320 -7.532440 10.15327 
1 1 1   -3    1    3 o  269.885   2.9425  416.934   9.0885  392.370   12.560  443.935   13.168  261.769   4.1924  278.442   4.1322 -16.67264 5.886551 
1 1 1   -3    1    4 o   99.802   0.8422   56.998   0.9619   48.092   1.3725   65.597   1.3485   91.671   1.3082  107.064   1.1006 -15.39309 1.709545 
1 1 1   -3    1    5 f  370.873   4.9918  788.232   21.187  785.632   29.893  790.857   30.035  369.990   7.0596  371.217   7.0696 -1.226746 9.990854 
1 1 1   -3    1    6 o   92.431   1.1719   48.893   1.2396   48.814   1.7745   48.968   1.7325   92.351   1.6789   92.498   1.6366 -0.1461334 2.344616 
1 1 1   -3    1    7 o  272.863   3.1815  426.423   9.9352  423.794   14.103  429.014   13.998  271.896   4.5322  273.572   4.4711 -1.676025 6.366427 
1 1 1   -3    1    8 o  129.216   1.0322   95.552   1.5264   90.610   2.8122   97.616   1.8174  125.815   1.9531  130.602   1.2159 -4.786453 2.300634 
1 1 1   -3    1    9 o  224.548   2.3433  288.633   6.0219  292.333   8.8674  285.467   8.2039  225.936   3.4294  223.277   3.2105 2.658295 4.697665 
1 1 1   -3    1   10 o  355.194   6.7066  723.731   27.263  726.571   27.702  636.270  153.728  355.878   6.8015  315.140   43.809 40.73801 44.33351 
1 1 1   -3    1   11 o  182.141   1.7245  189.866   3.5947  214.580   6.0926  176.669   4.4522  193.611   2.7496  175.689   2.2143 17.92204 3.530372 
1 1 1   -3    1   12 o  123.033   2.3511   86.642   3.3104   95.023   7.9808   84.901   3.6382  128.773   5.4153  121.787   2.6103 6.985886 6.011614 
1 1 1   -3    1   13 o  442.793   6.7232  1124.69   34.070  1092.86   48.096  1156.76   48.270  435.919   9.6406  448.537   9.4034 -12.61783 13.46717 
1 1 1   -3    1   14 o   79.596   5.9494   36.542   5.3804   48.604   11.436   33.114   6.0973   91.105   11.205   75.608   7.1306 15.49688 13.28125 
1 1 1   -3    1   15 o   94.764   6.6196   51.826   7.1340 -25.5770   13.908   79.463   8.3105   27.528   13.441  117.488   6.2027 -89.95944 14.80330 
1 1 1   -3    1   16 o  136.467   4.9972  106.841   7.8046   61.312   14.943  123.920   9.1522  101.818   13.130  146.935   5.4425 -45.11766 14.21296 
1 1 1   -3    1   17 o   39.347   15.028   6.4807   9.4221   43.793   20.294  -3.7720   10.638   83.536   21.194   32.111   14.308 51.42474 25.57155 
1 1 1   -3    1   18 o  138.875   5.6135  110.954   8.9219  102.773   17.468  113.841   10.378  132.009   11.683  140.550   6.4516 -8.540863 13.34591 
1 1 1   -3    1   19 f   27.014   12.502  -6.9006   9.1361   40.659   17.207 -25.5732   10.781   79.231   19.181   22.108   10.987 57.12234 22.10503 
1 1 1   -3    1   20 o   98.320   8.1343   57.128   9.0706   39.931   18.526   62.550   10.403   75.845   20.745  102.574   8.9514 -26.72890 22.59379 
1 1 1   -3    1   21 o   60.204   30.832 -170.9330  134.013   0.0000   0.0000 -170.9330  134.013  ?   ?    60.204   30.832 0.000000 30.83193 
1 1 1   -3    1   22 o  114.069   9.6228   80.422   12.445  -0.2661   67.175   83.290   12.664   56.243   27.859  116.100   9.6178 -59.85674 29.47254 
1 1 1   -3    1   23 f   32.239   14.290   1.1033   10.474  -3.6497   65.331   1.2287   10.612   50.928   25.567   32.482   14.392 18.44649 29.33912 
1 1 1   -3    1   24 o   36.986   14.936   8.8091   9.7688   34.393   71.761   8.3260   9.8606   48.996   24.855   36.559   14.917 12.43695 28.98737 
1 1 1   -3    2    1 o  408.286   5.8949  954.979   27.545  971.372   39.079  938.794   38.831  411.545   8.2971  404.575   8.3864 6.970032 11.79721 
1 1 1   -3    2    2 o  224.699   2.3244  288.976   5.9774  285.230   8.3914  292.834   8.5166  223.216   3.2848  226.171   3.2903 -2.955917 4.649295 
1 1 1   -3    2    3 o  319.700   6.3764  585.909   23.330  582.897   23.645  696.848  143.494  318.868   6.4793  336.766   37.889 -17.89844 38.43910 
1 1 1   -3    2    4 o  108.845   1.1278   67.798   1.4048   87.299   45.881   67.779   1.4055  118.194   32.775  108.830   1.1284 9.363777 32.79445 
1 1 1   -3    2    5 o  196.606   1.3426  221.215   3.0209  226.578   4.8123  217.727   3.8808  198.957   2.1135  195.042   1.7386 3.914871 2.736679 
1 1 1   -3    2    6 o  189.150   0.7978  204.740   1.7270  212.695   4.0003  202.918   1.9146  192.768   1.8133  188.305   0.8884 4.462631 2.019197 
1 1 1   -3    2    7 o  112.490   1.1568   72.418   1.4892   50.200   3.5860   77.048   1.6370   93.615   3.3471  116.029   1.2328 -22.41424 3.566941 
1 1 1   -3    2    8 o  225.251   2.3316  290.464   6.0107  302.499   9.0268  280.877   8.0565  229.811   3.4321  221.461   3.1787 8.350555 4.678034 
1 1 1   -3    2    9 o  191.122   2.3124  209.093   5.0580  209.190   5.0672  182.540   83.801  191.166   2.3161  165.680   43.603 25.48674 43.66468 
1 1 1   -3    2   10 o  440.681   9.2452  1116.50   46.627  1114.74  217.729  1116.59   47.735  415.538   46.585  440.648   9.4655 -25.10983 47.53717 
1 1 1   -3    2   11 o  128.236   2.0625   94.120   3.0269   35.422   7.0021  107.610   3.3567   78.153   7.9387  137.117   2.1391 -58.96378 8.221885 
1 1 1   -3    2   12 o  366.378   5.3708  769.279   22.520  631.337   30.668  930.711   33.176  331.591   8.0813  402.748   7.1978 -71.15668 10.82197 
1 1 1   -3    2   13 o  415.163   6.0938  988.533   28.954  814.722   39.991  1180.01   41.975  376.339   9.2851  453.201   8.0928 -76.86258 12.31693 
1 1 1   -3    2   14 o  150.347   4.0286  129.511   6.9318  117.786   12.062  135.293   8.4701  142.978   7.3968  153.625   4.8176 -10.64703 8.827305 
1 1 1   -3    2   15 o  165.141   6.7893  156.744   12.832  157.261   12.873   77.203  159.708  165.412   6.8002  131.313   57.067 34.09897 57.47092 
1 1 1   -3    2   16 o  129.463   6.1032   96.326   9.0427   82.810  100.990   96.436   9.0792  118.002   47.895  129.534   6.1244 -11.53220 48.28451 
1 1 1   -3    2   17 o  168.639   5.0540  163.350   9.7542  130.628   23.338  170.277   10.737  148.389   13.904  172.124   5.4506 -23.73503 14.93445 
1 1 1   -3    2   18 o  140.251   6.7387  113.586   10.816  211.719   19.210   68.034   13.088  190.876   8.7940  107.284   10.807 83.59217 13.93283 
1 1 1   -3    2   19 o  ?   ?  -75.2094   13.133   65.942   90.534 -78.2437   13.274   92.211   41.366  ?   ?  0.000000 41.36582 
1 1 1   -3    2   20 o   84.369   13.145   44.855   12.279   38.842   97.583   44.952   12.377   76.054   36.777   84.400   13.250 -8.345482 39.09158 
1 1 1   -3    2   21 o   43.871   17.519   10.687   13.277  -4.8149   81.480   11.110   13.457   60.318   30.013   44.346   17.660 15.97200 34.82336 
1 1 1   -3    2   22 o   23.588   11.889 -38.8927   14.882   12.230   81.790 -40.6433   15.135   55.517   27.967   23.550   11.885 31.96674 30.38743 
1 1 1   -3    2   23 o   93.050   12.291   58.931   12.768   83.254  101.708   58.541   12.870   53.670   27.437   92.531   12.471 -38.86148 30.13787 
1 1 1   -3    3    1 o  141.156   0.6087  114.018   0.9833  102.309   1.2761  131.133   1.5428  133.711   0.8339  151.379   0.8905 -17.66780 1.220010 
1 1 1   -3    3    2 o  204.193   1.6363  238.618   3.8238  248.072   5.7041  230.902   5.1531  208.184   2.3941  200.854   2.2418 7.330276 3.279820 
1 1 1   -3    3    3 o  156.323   0.9016  139.841   1.6130  130.577   57.031  139.848   1.6136  143.640   35.011  156.327   0.9019 -12.68700 35.02282 
1 1 1   -3    3    4 o  245.774   2.5400  345.802   7.1443  358.840   10.374  334.041   9.8531  250.309   3.6214  241.508   3.5649 8.801010 5.081632 
1 1 1   -3    3    5 o   96.764   0.8593   53.582   0.9516   59.116   1.4086   48.935   1.2907  101.635   1.2110   92.470   1.2197 9.164886 1.718743 
1 1 1   -3    3    6 o   99.445   1.1365   56.596   1.2935   83.855   2.4616   46.199   1.5203  121.036   1.7771   89.843   1.4786 31.19290 2.311755 
1 1 1   -3    3    7 o  144.513   1.1195  119.517   1.8516  119.062   4.7646  119.598   2.0096  144.191   2.8873  144.561   1.2147 -0.3695831 3.132375 
1 1 1   -3    3    8 o  157.522   1.7233  142.019   3.1067  157.055   5.9381  136.352   3.6454  165.609   3.1330  154.340   2.0638 11.26869 3.751716 
1 1 1   -3    3    9 o  304.306   5.7474  530.980   20.016  530.980   20.016   0.0000   0.0000  304.306   5.7474  ?   ?  0.000000 5.747391 
1 1 1   -3    3   10 o  323.384   4.2711  599.023   15.807  615.269   22.718  583.774   22.009  327.573   6.0599  319.082   6.0269 8.490570 8.546711 
1 1 1   -3    3   11 o  169.323   2.3127  164.105   4.4816  198.740   8.8430  152.135   5.1987  186.277   4.1481  163.020   2.7865 23.25679 4.997080 
1 1 1   -3    3   12 o  188.201   2.6845  202.765   5.7820  144.702   9.1521  241.335   7.4592  158.904   5.0325  205.305   3.1746 -46.40120 5.950200 
1 1 1   -3    3   13 o  227.975   3.5465  297.667   9.2532  206.511   14.170  365.436   12.218  189.685   6.5274  252.549   4.2272 -62.86473 7.776647 
1 1 1   -3    3   14 o   47.573   14.875   13.121   8.9936   69.084   14.656 -20.6789   11.390  108.545   11.999   25.038   12.212 83.50674 17.12017 
1 1 1   -3    3   15 o  324.262   6.1264  604.139   22.735  417.207  144.861  608.860   23.020  230.752   55.527  325.514   6.1794 -94.76201 55.86943 
1 1 1   -3    3   16 o  162.189   6.1983  151.308   11.505   93.105  108.736  151.967   11.570  119.657   49.260  162.539   6.2199 -42.88215 49.65160 
1 1 1   -3    3   17 o  132.349   7.8066  101.630   11.772  133.101  112.093  101.279   11.838  125.514   50.628  132.106   7.8652 -6.591537 51.23539 
1 1 1   -3    3   18 f   33.944   15.285  -4.9003   12.495   59.712   98.924  -5.9478   12.595   97.311   43.476   33.471   15.183 63.83974 46.05078 
1 1 1   -3    3   19 o  101.463   9.6203   61.445   11.038   83.416  102.801   61.189   11.102   90.163   41.801  101.214   9.7031 -11.05076 42.91238 
1 1 1   -3    3   20 o   64.380   31.363   5.6504   74.500   64.464   92.155 -105.2910  126.569   73.730   35.674   62.528   31.846 11.20160 47.82051 
1 1 1   -3    3   21 o   26.575   12.980 -18.5309   13.002   15.494   82.896 -19.3890   13.165   58.450   29.265   26.513   12.973 31.93730 32.01173 
1 1 1   -3    3   22 o   32.282   15.262  -7.0169   14.873 -61.2712   77.225  -4.9269   15.157   46.808   23.927   33.452   15.687 13.35630 28.61071 
1 1 1   -3    3   23 o   21.628   10.944 -35.6435   13.355  -8.6267   82.110 -36.3775   13.535   45.325   23.274   21.699   10.984 23.62602 25.73544 
1 1 1   -3    4    1 o  319.433   4.4470  584.478   16.257  658.107   23.646  518.480   22.388  338.805   6.0984  300.684   6.5058 38.12100 8.917188 
1 1 1   -3    4    2 o  268.182   4.1858  411.983   12.847  412.361   12.948  387.910  103.345  268.303   4.2167  248.092   37.574 20.21049 37.81022 
1 1 1   -3    4    3 o  147.293   0.6915  124.149   1.1656  114.511   1.4694  140.506   1.9142  141.458   0.9077  156.692   1.0674 -15.23409 1.401176 
1 1 1   -3    4    4 o  255.292   2.9444  373.213   8.6027  373.682   12.222  372.752   12.111  255.359   4.1820  255.044   4.1493 0.3152466 5.891151 
1 1 1   -3    4    5 o  179.289   1.0651  183.959   2.1855  159.276   5.4106  188.772   2.3891  166.773   2.8348  181.617   1.1494 -14.84421 3.058954 
1 1 1   -3    4    6 o  153.235   1.3408  134.388   2.3514  130.654   5.0345  135.430   2.6593  151.044   2.9124  153.825   1.5106 -2.780548 3.280854 
1 1 1   -3    4    7 o  176.752   1.8923  178.823   3.8278  190.896   6.5356  172.519   4.7226  182.575   3.1278  173.594   2.3771 8.981201 3.928609 
1 1 1   -3    4    8 o  147.767   3.4780  125.049   5.8818  125.259   5.8923   66.588   98.362  147.891   3.4813  118.940   47.619 28.95100 47.74627 
1 1 1   -3    4    9 o   64.037   6.3891   23.755   4.6199 -31.8080   7.4992   57.741   5.8650  ?   ?   100.242   5.1295 0.000000 5.129529 
1 1 1   -3    4   10 o  165.302   2.0724  156.397   3.9205  127.411   6.7041  171.462   4.8332  149.153   3.9274  173.072   2.4401 -23.91931 4.623706 
1 1 1   -3    4   11 o  211.502   2.6750  256.080   6.4748  245.327   10.554  262.570   8.1993  206.938   4.4562  214.140   3.3456 -7.202576 5.572344 
1 1 1   -3    4   12 o   46.367   12.124   12.876   6.5066   34.257   11.630   3.1358   7.8501   75.734   13.932   33.533   13.443 42.20084 19.35999 
1 1 1   -3    4   13 o   54.234   12.965   17.741   7.9383   14.180   14.966   19.135   9.3641   53.172   19.195   56.282   14.460 -3.109493 24.03219 
1 1 1   -3    4   14 o   84.098   11.906   41.841   11.139   36.700   75.948   41.954   11.261   98.085   40.843   84.185   12.030 13.90066 42.57778 
1 1 1   -3    4   15 o  100.541   9.6939   59.052   11.016   28.317   94.762   59.473   11.091  100.165   43.737  100.895   9.7258 -0.7301025 44.80520 
1 1 1   -3    4   16 o  272.295   6.0349  426.722   18.807  367.752  145.797  427.720   18.965  196.097   59.650  272.601   6.0789 -76.50439 59.95864 
1 1 1   -3    4   17 o  129.938   8.2747   98.367   12.241 -24.8072  110.393   99.901   12.317   87.220   41.336  130.956   8.2607 -43.73563 42.15311 
1 1 1   -3    4   18 o   37.232   15.971   1.0193   12.193   69.466   95.876  -0.1059   12.293   93.556   42.216   36.545   15.857 57.01057 45.09571 
1 1 1   -3    4   19 o   76.671   38.126   26.003  130.650   0.0000   0.0000   26.003  130.650  ?   ?    76.671   38.126 0.000000 38.12628 
1 1 1   -3    4   20 o   64.585   17.341   30.081   13.088   9.2378   86.037   30.574   13.242   61.464   30.625   65.055   17.433 -3.590946 35.23890 
1 1 1   -3    4   21 o   46.901   17.482   16.389   12.576 -17.9173   77.308   17.321   12.746   51.243   25.973   47.834   17.645 3.409401 31.40002 
1 1 1   -3    4   22 o   20.348   10.306 -34.6671   12.021   45.975   86.332 -36.2614   12.139   50.065   25.568   20.195   10.242 29.87054 27.54312 
1 1 1   -3    4   23 o   59.555   16.770   31.318   11.916 -50.1177   88.963   32.806   12.025   40.721   21.040   61.214   16.700 -20.49284 26.86201 
1 1 1   -3    5    1 o  298.318   5.1555  510.162   17.601  511.065   17.796  469.521  119.404  298.576   5.2079  270.369   39.778 28.20731 40.11731 
1 1 1   -3    5    2 o  100.967   1.2108   58.342   1.3991   35.989   40.717   58.368   1.3999   84.314   31.450  100.990   1.2112 -16.67577 31.47377 
1 1 1   -3    5    3 o  136.377   0.8230  106.432   1.2844   83.262   1.9487  124.231   1.7079  120.615   1.4117  147.337   1.0129 -26.72169 1.737505 
1 1 1   -3    5    4 o  353.350   4.8336  716.053   19.547  711.884   27.910  720.066   27.384  351.907   6.9300  353.963   6.7598 -2.055603 9.680888 
1 1 1   -3    5    5 o   84.769   3.5357   41.168   3.4301   63.953   7.1968   34.471   3.9018  105.369   5.9927   77.417   4.4222 27.95231 7.447704 
1 1 1   -3    5    6 o  272.013   3.3952  423.803   10.570  413.124   15.376  433.371   14.554  268.412   5.0053  274.953   4.6250 -6.540619 6.814977 
1 1 1   -3    5    7 o   93.664   5.6937   50.501   6.0744   50.669   6.0879   12.853   91.226   93.820   5.6969  100.286   43.356 -6.466438 43.72893 
1 1 1   -3    5    8 o  285.597   4.7534  467.408   15.537  392.348  113.276  468.847   15.685  246.353   41.663  286.033   4.7915 -39.68060 41.93778 
1 1 1   -3    5    9 o  121.311   2.2193   84.235   3.0812   81.748   8.5988   84.601   3.3003  119.217   6.3250  121.572   2.3721 -2.354492 6.755147 
1 1 1   -3    5   10 o   16.345   8.0735 -12.3499   5.5025 -34.6190   10.439  -3.7814   6.4751   19.465   9.8285   24.023   10.893 -4.558352 14.67199 
1 1 1   -3    5   12 o  233.794   3.6566  313.108   9.7838  198.558   95.648  314.319   9.8354  168.637   47.522  234.245   3.6688 -65.60866 47.66316 
1 1 1   -3    5   13 o  113.220   6.9441   73.976   8.9544   74.026   77.034   73.976   9.0155  112.288   42.951  113.213   6.9924 -0.9249725 43.51611 
1 1 1   -3    5   14 o  209.799   4.6409  252.527   11.143  142.918   96.958  253.994   11.217  137.836   48.956  210.405   4.6584 -72.56902 49.17668 
1 1 1   -3    5   15 o   84.315   10.318   41.909   9.7486   77.861   96.691   41.540   9.7986  111.690   46.260   83.911   10.428 27.77867 47.42130 
1 1 1   -3    5   16 o   92.952   11.020   51.231   11.495   69.896  100.998   50.986   11.570  105.450   45.604   92.696   11.129 12.75397 46.94207 
1 1 1   -3    5   17 o  101.299   9.6919   60.650   11.099   48.171   98.219   60.811   11.170   93.191   42.323  101.419   9.7440 -8.227699 43.42983 
1 1 1   -3    5   18 o   77.213   38.852 -68.7745  155.399   0.0000   0.0000 -68.7745  155.399  ?   ?    77.213   38.852 0.000000 38.85226 
1 1 1   -3    5   19 o   23.875   11.869 -27.3585   12.622 -81.7513   87.498 -26.2027   12.755   56.815   28.659   24.383   12.089 32.43180 31.10460 
1 1 1   -3    5   20 o   47.382   16.194   16.093   10.552   35.577   90.735   15.826   10.624   58.646   29.532   47.053   16.243 11.59260 33.70418 
1 1 1   -3    5   21 o   41.822   16.341   12.689   11.325  -7.5667   77.280   13.134   11.449   48.182   24.570   42.278   16.454 5.903721 29.57042 
1 1 1   -3    5   22 o   26.151   12.575  -8.3819   11.031   9.4723   88.284  -8.6650   11.118   44.235   22.773   26.137   12.583 18.09822 26.01773 
1 1 1   -3    5   23 o   39.524   20.581   72.564  185.973   0.0000   0.0000   72.564  185.973  ?   ?    39.524   20.581 0.000000 20.58092 
1 1 1   -3    6    1 o  254.579   3.9609  371.358   11.540  368.710  100.562  371.393   11.617  237.566   38.289  254.589   3.9871 -17.02325 38.49557 
1 1 1   -3    6    2 o   68.039   2.8398   26.510   2.2113   12.772   4.8636   30.090   2.4828   46.222   9.5112   72.485   2.9929 -26.26274 9.971020 
1 1 1   -3    6    3 o  102.206   1.2720   59.784   1.4879   92.972   5.6088   57.272   1.5432  127.378   3.8475  100.035   1.3479 27.34319 4.076748 
1 1 1   -3    6    4 o  193.868   1.9173  215.140   4.2539  192.005   8.2002  223.658   4.9758  183.052   3.9143  197.658   2.1996 -14.60562 4.489956 
1 1 1   -3    6    5 o  156.378   1.0465  139.944   1.8729  172.290   7.4343  137.752   1.9354  173.422   3.7457  155.147   1.0900 18.27477 3.901110 
1 1 1   -3    6    6 o  195.040   2.6019  217.783   5.8077  265.974   86.373  217.564   5.8209  202.693   38.645  194.942   2.6091 7.751221 38.73255 
1 1 1   -3    6    7 o  148.542   1.1741  126.272   1.9960  225.084   77.208  126.206   1.9967  187.546   37.285  148.503   1.1748 39.04298 37.30302 
1 1 1   -3    6    8 o  217.114   40.324  302.860   96.508  302.860   96.508   0.0000   0.0000  217.114   40.324  ?   ?  0.000000 40.32434 
1 1 1   -3    6    9 o  163.820   2.1237  153.611   3.9817  101.386   69.517  153.783   3.9882  127.187   41.529  163.912   2.1260 -36.72485 41.58334 
1 1 1   -3    6   11 o   45.826   12.763   12.520   6.9416   42.511   63.613   12.158   6.9833   97.490   38.532   45.244   12.872 52.24578 40.62518 
1 1 1   -3    6   12 o  169.676   73.886  248.352  268.787   0.0000   0.0000  248.352  268.787  ?   ?   169.676   73.886 0.000000 73.88615 
1 1 1   -3    6   13 o  229.953   4.7494  303.388   12.499  202.014  110.179  304.710   12.580  159.627   52.290  230.450   4.7700 -70.82326 52.50739 
1 1 1   -3    6   14 o   24.407   11.886 -18.6884   10.674   22.179   90.164 -19.2693   10.750   95.561   42.164   24.324   11.863 71.23720 43.80095 
1 1 1   -3    6   15 o   78.493   14.117   37.508   12.215   63.930   96.713   37.080   12.314  104.385   44.884   77.969   14.328 26.41615 47.11535 
1 1 1   -3    6   16 o   52.748   16.850   16.877   11.485   46.385  106.313   16.529   11.553   96.339   43.860   52.346   16.919 43.99286 47.01017 
1 1 1   -3    6   17 o   51.597   16.170   16.695   10.620  127.311  101.570   15.473   10.679  103.522   45.240   50.055   16.273 53.46707 48.07754 
1 1 1   -3    6   18 o   47.986   17.331   14.258   12.204   55.809  106.534   13.706   12.284   76.063   37.152   47.440   17.350 28.62283 41.00380 
1 1 1   -3    6   19 o   83.216   13.592   46.077   12.498 -16.9653   79.553   47.673   12.655   56.268   28.243   84.743   13.502 -28.47514 31.30405 
1 1 1   -3    6   20 o   50.721   14.099   18.672   8.4795  -2.7223   84.488   18.889   8.5225   50.511   25.751   51.006   14.119 -0.4951248 29.36812 
1 1 1   -3    6   21 o   43.073   15.784   15.060   10.175 -54.3781   72.965   16.437   10.276   41.836   21.502   44.637   15.928 -2.801582 26.75930 
1 1 1   -3    6   22 o   40.726   21.191   29.520  156.013   0.0000   0.0000   29.520  156.013  ?   ?    40.726   21.191 0.000000 21.19058 
1 1 1   -3    7    1 o  176.909   0.9664  179.103   1.9566  151.939   69.822  179.124   1.9574  150.294   39.919  176.919   0.9667 -26.62534 39.93067 
1 1 1   -3    7    2 o   69.132   4.1684   27.487   3.2826   63.189   47.988   27.319   3.2903  101.867   34.536   68.918   4.1915 32.94907 34.78944 
1 1 1   -3    7    3 o   84.685   4.2130   41.095   4.0832  -2.9229   48.059   41.415   4.0980   71.335   31.148   85.014   4.2119 -13.67876 31.43135 
1 1 1   -3    7    4 o   75.618   4.5211   32.885   3.8947   34.996   49.590   32.872   3.9068   88.249   34.273   75.602   4.5363 12.64697 34.57177 
1 1 1   -3    7    5 o  172.341   1.8281  169.996   3.6057  137.850   75.401  170.070   3.6099  144.690   42.641  172.378   1.8298 -27.68819 42.68014 
1 1 1   -3    7    6 o   84.194   5.0118   40.770   4.8073   32.527   54.187   40.835   4.8263   89.898   35.553   84.260   5.0278 5.637383 35.90652 
1 1 1   -3    7    7 o   24.636   11.098  -3.3702   6.5937   5.4353   49.730  -3.5278   6.6524   76.257   32.470   24.640   11.119 51.61694 34.32100 
1 1 1   -3    7    8 o   68.983   7.1108   27.601   5.5334   57.305   59.614   27.343   5.5574  103.602   38.169   68.648   7.1799 34.95420 38.83863 
1 1 1   -3    7    9 o  142.958   3.5158  117.041   5.7522  123.206   75.133  117.004   5.7691  137.614   42.989  142.936   3.5267 -5.321869 43.13383 
1 1 1   -3    7   10 o  174.254   3.6004  173.923   7.1801  137.313   86.588  174.177   7.2049  142.824   46.334  174.380   3.6102 -31.55664 46.47481 
1 1 1   -3    7   11 o  174.692   78.735  276.096  332.361   0.0000   0.0000  276.096  332.361  ?   ?   174.692   78.735 0.000000 78.73464 
1 1 1   -3    7   12 o  194.535   4.5931  217.081   10.226  119.121  105.714  218.006   10.274  130.278   50.195  194.947   4.6050 -64.66948 50.40596 
1 1 1   -3    7   13 o   66.999   14.974   27.477   11.193 -10.2171   94.527   28.013   11.272   90.054   41.137   67.663   14.954 22.39079 43.77115 
1 1 1   -3    7   14 o   88.638   13.334   47.265   13.107  -5.1559  104.439   48.104   13.212   91.660   42.367   89.441   13.313 2.219208 44.40939 
1 1 1   -3    7   15 o  108.558   11.370   70.038   13.917  121.691  121.209   69.348   14.009  115.030   49.853  107.964   11.516 7.065796 51.16553 
1 1 1   -3    7   16 o  166.225   7.6894  160.926   14.628 -33.3788  110.990  164.361   14.757   79.466   38.614  167.995   7.6754 -88.52927 39.36919 
1 1 1   -3    7   17 f   24.204   12.111 -35.6133   14.097   17.226   94.747 -36.8094   14.256   74.116   35.936   24.151   12.099 49.96544 37.91817 
1 1 1   -3    7   18 o   22.492   11.383 -44.3380   14.482   8.0665  101.523 -45.4265   14.632   63.083   31.697   22.485   11.386 40.59869 33.67973 
1 1 1   -3    7   19 o   54.971   16.056   22.749   10.733   16.013   81.214   22.869   10.828   53.670   27.137   55.047   16.141 -1.376678 31.57450 
1 1 1   -3    7   20 o   18.728   9.4220 -23.2369   9.1159   64.626   84.732 -24.2658   9.1691   49.451   25.260   18.550   9.3469 30.90146 26.93423 
1 1 1   -3    7   21 o   23.745   11.526  -9.4685   9.8230 -11.8158   89.741  -9.4400   9.8824   40.801   21.083   23.833   11.567 16.96856 24.04724 
1 1 1   -3    8    1 o  289.144   5.2432  479.277   17.350  499.380  124.284  478.878   17.522  279.020   40.071  289.018   5.2974 -9.998230 40.41939 
1 1 1   -3    8    2 o  203.334   2.5632  236.686   5.9648  241.161   87.371  236.665   5.9787  192.311   40.953  203.325   2.5693 -11.01375 41.03340 
1 1 1   -3    8    3 o  230.825   3.7665  305.150   9.9500  337.342  101.461  304.838   9.9982  229.199   40.143  230.705   3.7867 -1.506378 40.32129 
1 1 1   -3    8    4 f  164.145   1.7509  154.207   3.2893  154.804   79.127  154.206   3.2921  153.411   43.220  164.145   1.7525 -10.73364 43.25590 
1 1 1   -3    8    5 f  173.460   2.8380  172.255   5.6339  255.634   88.162  171.913   5.6455  199.363   40.031  173.287   2.8467 26.07524 40.13210 
1 1 1   -3    8    6 o   25.144   11.149  -2.2338   6.3796   32.047   59.696  -2.6299   6.4163   92.664   37.098   24.871   11.095 67.79268 38.72139 
1 1 1   -3    8    7 o  106.361   4.6469   64.818   5.6564   55.609   69.733   64.879   5.6751  106.452   40.830  106.410   4.6601 0.4139709E-01 41.09486 
1 1 1   -3    8    8 o  204.721   3.5580  240.024   8.3363  165.728   94.859  240.602   8.3687  156.599   48.204  204.967   3.5676 -48.36809 48.33538 
1 1 1   -3    8    9 o  179.649   4.2067  184.929   8.6489  215.114  103.276  184.716   8.6794  174.898   49.413  179.545   4.2240 -4.646149 49.59362 
1 1 1   -3    8   10 o  144.767   67.712   39.212  279.323   0.0000   0.0000   39.212  279.323  ?   ?   144.767   67.712 0.000000 67.71157 
1 1 1   -3    8   11 o  169.366   5.5439  164.724   10.746  126.467  103.989  165.137   10.804  132.724   50.108  169.576   5.5669 -36.85136 50.41611 
1 1 1   -3    8   12 o  113.682   9.7088   75.448   12.510 -84.0588  105.240   77.734   12.600   81.839   39.219  115.423   9.6261 -33.58456 40.38298 
1 1 1   -3    8   13 o   28.808   13.805 -17.4972   13.036  103.916  115.596 -19.0611   13.119  117.990   49.838   28.330   13.646 89.66020 51.67260 
1 1 1   -3    8   14 o   58.718   20.501   20.121   16.948   68.999  128.064   19.250   17.098  105.517   48.077   57.980   20.562 47.53713 52.28963 
1 1 1   -3    8   15 o   86.387   14.165   46.085   13.519   49.965  119.966   46.035   13.606   93.814   44.037   86.293   14.276 7.520508 46.29297 
1 1 1   -3    8   16 o   38.323   16.909  -0.8598   14.502 -21.2998  100.798  -0.4278   14.654   72.571   35.591   38.770   17.057 33.80128 39.46736 
1 1 1   -3    8   17 o  114.453   10.327   80.509   13.381 -17.5788  104.571   82.142   13.492   63.853   32.095  115.634   10.303 -51.78055 33.70818 
1 1 1   -3    8   18 o   41.486   17.774   8.3281   15.067 -13.6258   83.208   9.0724   15.321   53.362   27.037   42.133   17.983 11.22941 32.47111 
1 1 1   -3    8   19 o   42.885   15.510   14.161   9.7778 -17.2095   95.484   14.494   9.8295   46.864   24.103   43.269   15.564 3.594841 28.69145 
1 1 1   -3    8   20 o   19.391   9.8833 -39.8026   12.377 -47.8034   85.295 -39.6305   12.509   40.317   20.823   19.570   9.9712 20.74686 23.08732 
1 1 1   -3    9    1 o  535.073   11.260  1649.45   68.951  1596.26  297.537  1652.47   70.881  489.661   53.992  535.463   11.566 -45.80124 55.21693 
1 1 1   -3    9    2 o  167.685   2.1206  160.939   4.0695  191.073   80.717  160.862   4.0747  171.824   41.511  167.645   2.1238 4.179749 41.56572 
1 1 1   -3    9    3 o  152.988   2.7882  133.989   4.8818   76.706   77.475  134.217   4.8915  118.168   43.517  153.119   2.7914 -34.95019 43.60595 
1 1 1   -3    9    4 o  325.724   58.575  732.436  210.327   0.0000   0.0000  732.436  210.327  ?   ?   325.724   58.575 0.000000 58.57545 
1 1 1   -3    9    5 f  222.002   3.5476  282.223   9.0134  182.186   97.577  283.084   9.0521  165.139   48.463  222.340   3.5574 -57.20114 48.59309 
1 1 1   -3    9    6 o  250.044   4.9622  358.301   14.200  374.300  124.369  358.089   14.293  237.189   47.473  249.968   4.9964 -12.77873 47.73507 
1 1 1   -3    9    7 f  ?   ?  -42.3265   10.422 -40.0411   78.509 -42.3675   10.515   81.160   37.229  ?   ?  0.000000 37.22908 
1 1 1   -3    9    8 o   95.943   7.9585   53.296   8.6597  188.893  105.495   52.376   8.6890  163.039   50.942   95.092   8.0600 67.94735 51.57543 
1 1 1   -3    9    9 o  132.977   6.6242  101.614   10.081  115.012  108.808  101.498   10.125  132.389   50.948  132.730   6.6867 -0.3402863 51.38499 
1 1 1   -3    9   10 f   74.193   15.212   33.458   12.483  107.029  113.652   32.559   12.559  127.053   51.074   73.107   15.492 53.94595 53.37149 
1 1 1   -3    9   11 o  108.708   10.668   69.329   13.101 -33.6256  118.267   70.608   13.182   94.177   44.053  109.724   10.631 -15.54696 45.31718 
1 1 1   -3    9   12 o   36.870   16.622  -6.3208   14.823  -9.6934  129.976  -6.2764   14.921   98.112   45.985   37.032   16.687 61.07951 48.91894 
1 1 1   -3    9   13 o  123.372   12.740   90.936   17.728   72.646  142.042   91.225   17.868  107.712   49.654  123.535   12.825 -15.82342 51.28333 
1 1 1   -3    9   14 o   35.366   16.561 -13.8816   16.793 -62.1156  137.829 -13.1547   16.920   83.742   41.180   35.840   16.731 47.90229 44.44893 
1 1 1   -3    9   16 o   44.133   18.105   8.9263   14.625 -79.1444   97.887   10.937   14.791   59.838   30.201   45.846   18.426 13.99287 35.37804 
1 1 1   -3    9   17 o   72.924   18.373   40.672   15.327   4.1715   92.997   41.692   15.539   56.781   28.748   73.791   18.450 -17.01024 34.15893 
1 1 1   -3    9   18 o   25.751   12.323  -8.7348   10.310   36.746   89.545  -9.3458   10.379   50.412   25.769   25.572   12.271 24.83986 28.54139 
1 1 1   -3    9   19 o   44.191   16.062   17.110   10.506   20.154   90.730   17.069   10.577   43.289   22.322   44.100   16.103 -0.8113632 27.52462 
1 1 1   -3   10    1 o  175.791   3.1242  176.915   6.2854  216.167   96.055  176.746   6.2989  182.045   46.066  175.707   3.1324 6.337494 46.17282 
1 1 1   -3   10    2 o  233.890   4.6146  313.366   12.352  435.170  122.423  312.113   12.415  261.898   42.285  233.420   4.6476 28.47810 42.53959 
1 1 1   -3   10    4 o  106.271   5.4609   64.903   6.6192  124.048   89.429   64.577   6.6374  140.046   47.148  106.000   5.4901 34.04566 47.46638 
1 1 1   -3   10    5 o  445.573   9.9642  1143.04   50.811  1320.02  259.012  1135.96   51.818  443.062   52.074  444.127   10.195 -1.064148 53.06244 
1 1 1   -3   10    6 o  264.907   5.8007  402.517   17.586  496.477  160.252  401.371   17.693  265.228   54.613  264.525   5.8444 0.7025452 54.92517 
1 1 1   -3   10    7 o  132.634   52.513  104.225  118.343  104.225  118.343   0.0000   0.0000  132.634   52.513  ?   ?  0.000000 52.51331 
1 1 1   -3   10    8 o  146.616   7.4543  124.011   12.467  226.581  131.623  123.083   12.523  168.712   57.197  146.055   7.5175 22.65759 57.68890 
1 1 1   -3   10    9 o  211.837   6.4838  258.089   15.719   53.395  128.022  261.222   15.839  115.533   50.631  213.117   6.4940 -97.58417 51.04606 
1 1 1   -3   10   10 o   43.945   18.252   3.7861   15.113   78.255  144.319   2.9604   15.197  119.688   53.049   43.438   18.194 76.25025 56.08239 
1 1 1   -3   10   11 o   89.854   17.455   50.060   17.303 -34.7213  159.545   51.069   17.406  101.046   48.388   90.806   17.382 10.24049 51.41519 
1 1 1   -3   10   12 o  106.189   17.075   69.913   20.048   58.145  175.210   70.069   20.181  108.275   51.534  106.260   17.181 2.014870 54.32254 
1 1 1   -3   10   13 f  110.358   13.920   74.336   17.190   16.917  161.514   74.994   17.288   94.776   46.172  110.843   13.936 -16.06714 48.22912 
1 1 1   -3   10   15 o   52.407   19.202   18.045   15.058   14.115   93.592   18.150   15.257   68.518   33.740   52.555   19.317 15.96385 38.87864 
1 1 1   -3   10   16 o   24.495   12.341 -41.6277   15.951 -22.7031   92.592 -42.2065   16.193   55.969   28.375   24.663   12.427 31.30582 30.97640 
1 1 1   -3   10   17 o   50.120   18.357   21.366   13.760   8.8215   94.783   21.636   13.907   49.955   25.607   50.322   18.452 -0.3672829 31.56256 
1 1 1   -3   10   18 o   18.941   9.6169 -32.7287   10.913   10.019   91.705 -33.3428   10.991   43.464   22.414   18.925   9.6132 24.53868 24.38824 
1 1 1   -3   11    1 o  137.080   6.4885  107.748   10.179  176.395  132.087  107.338   10.210  165.000   57.253  136.818   6.5203 28.18237 57.62331 
1 1 1   -3   11    3 o  245.644   5.8855  345.988   16.546  621.866  181.650  343.680   16.615  301.818   54.599  244.820   5.9300 56.99776 54.91977 
1 1 1   -3   11    4 o   53.206   16.782   16.314   11.420  -4.5510  136.768   16.461   11.460  114.756   51.206   53.407   16.807 61.34846 53.89324 
1 1 1   -3   11    5 o  216.721   5.2544  269.335   13.032  277.218  148.254  269.274   13.083  190.423   60.509  216.694   5.2755 -26.27086 60.73854 
1 1 1   -3   11    6 o  157.911   7.6192  143.442   13.770  126.369  166.182  143.560   13.817  143.703   60.176  157.973   7.6425 -14.27032 60.65895 
1 1 1   -3   11    7 f  110.768   13.256   72.484   16.471   23.382  142.227   73.151   16.582  115.141   51.736  111.276   13.284 3.864311 53.41421 
1 1 1   -3   11    9 o  117.804   13.710   82.628   18.138  125.068  174.156   82.163   18.237  129.946   57.898  117.428   13.836 12.51811 59.52789 
1 1 1   -3   11   10 o   78.963   22.091   40.028   20.747 -51.2102  183.708   41.207   20.881  103.036   49.977   80.073   22.074 22.96367 54.63498 
1 1 1   -3   11   11 o   38.838   18.550 -26.5950   23.119 -59.8574  209.702 -26.1857   23.260  100.282   49.592   39.126   18.665 61.15622 52.98825 
1 1 1   -3   11   12 o   52.475   20.812   12.393   18.617   24.007  172.053   12.256   18.727   95.606   46.807   52.454   20.851 43.15174 51.24103 
1 1 1   -3   11   14 o   24.092   12.248 -62.4823   18.118  -7.7939   81.830 -65.3013   18.579   64.553   31.741   24.196   12.311 40.35640 34.04504 
1 1 1   -3   11   15 o   87.799   17.416   55.971   16.882   2.7380   91.957   57.828   17.174   58.123   29.327   89.255   17.439 -31.13210 34.12001 
1 1 1   -3   11   16 o   43.966   19.219   13.073   18.344 -54.3657   88.963   16.067   18.747   47.041   24.159   45.784   19.724 1.256905 31.18780 
1 1 1   -3   11   17 o   59.317   15.038   28.232   10.222   63.162   98.102   27.849   10.278   45.562   23.482   58.691   15.186 -13.12903 27.96455 
1 1 1   -3   12    2 o  124.728   54.279   32.348  144.872   32.348  144.872   0.0000   0.0000  124.728   54.279  ?   ?  0.000000 54.27890 
1 1 1   -3   12    3 o  153.643   60.857  153.635  158.996  153.635  158.996   0.0000   0.0000  153.643   60.857  ?   ?  0.000000 60.85658 
1 1 1   -3   12    4 o  127.656   55.103   62.158  146.900   62.158  146.900   0.0000   0.0000  127.656   55.103  ?   ?  0.000000 55.10344 
1 1 1   -3   12    5 o  153.185   62.912  175.744  176.826  175.744  176.826   0.0000   0.0000  153.185   62.912  ?   ?  0.000000 62.91184 
1 1 1   -3   12    6 o  140.044   60.491  133.559  177.267  133.559  177.267   0.0000   0.0000  140.044   60.491  ?   ?  0.000000 60.49097 
1 1 1   -3   12    7 o  137.087   63.276  121.865  231.759  121.865  231.759   0.0000   0.0000  137.087   63.276  ?   ?  0.000000 63.27574 
1 1 1   -3   12    8 o   41.479   19.422 -20.0558   23.086 -67.9871  224.394 -19.5430   23.210  111.531   54.353   41.802   19.541 69.72823 57.75953 
1 1 1   -3   12   10 o  110.766   19.351   77.884   23.638  244.792  281.906   76.702   23.721  122.427   59.933  109.772   19.601 12.65574 63.05704 
1 1 1   -3   12   11 o   31.082   15.363 -40.5631   20.041 -93.7902  205.865 -40.0539   20.137   88.972   44.763   31.315   15.464 57.65719 47.35864 
1 1 1   -3   12   13 o   29.496   14.669 -39.3219   19.355 -39.1983   76.868 -39.3302   19.999   59.333   29.461   30.193   14.998 29.14069 33.05856 
1 1 1   -3   12   14 o   24.058   12.263 -65.9149   19.088 -54.1828   83.126 -66.5679   19.612   52.667   26.721   24.486   12.477 28.18131 29.48987 
1 1 1   -3   12   15 o   41.276   18.689   7.6262   18.975 -62.0912   79.816   11.803   19.535   45.684   23.424   43.546   19.397 2.137669 30.41264 
1 1 1   -3   12   16 o   48.407   17.496   21.878   12.441 -63.1864   85.655   23.711   12.574   41.045   21.186   50.248   17.652 -9.203712 27.57588 
1 1 1   -3   13    1 o  111.787   50.938 -25.8793  143.795 -25.8793  143.795   0.0000   0.0000  111.787   50.938  ?   ?  0.000000 50.93797 
1 1 1   -3   13    2 o  102.869   48.304 -77.4423  144.551 -77.4423  144.551   0.0000   0.0000  102.869   48.304  ?   ?  0.000000 48.30390 
1 1 1   -3   13    3 o  116.937   53.432  -4.1261  159.602  -4.1261  159.602   0.0000   0.0000  116.937   53.432  ?   ?  0.000000 53.43190 
1 1 1   -3   13    4 o  107.793   51.339 -86.2576  174.492 -86.2576  174.492   0.0000   0.0000  107.793   51.339  ?   ?  0.000000 51.33856 
1 1 1   -3   13    5 o  124.197   58.143   18.597  206.758   18.597  206.758   0.0000   0.0000  124.197   58.143  ?   ?  0.000000 58.14310 
1 1 1   -3   13    6 o  124.478   58.165   58.859  205.282   58.859  205.282   0.0000   0.0000  124.478   58.165  ?   ?  0.000000 58.16535 
1 1 1   -3   13    7 o  123.510   60.130   52.678  272.609   52.678  272.609   0.0000   0.0000  123.510   60.130  ?   ?  0.000000 60.12968 
1 1 1   -3   13    8 o  123.556   60.791  160.974  301.715  160.974  301.715   0.0000   0.0000  123.556   60.791  ?   ?  0.000000 60.79092 
1 1 1   -3   13    9 o  104.244   52.279  -0.8429  269.729  -0.8429  269.729   0.0000   0.0000  104.244   52.279  ?   ?  0.000000 52.27926 
1 1 1   -3   13   12 o   73.344   21.173   40.968   18.763   40.371   91.046   40.994   19.174   68.895   33.796   73.073   21.494 -4.178253 40.05155 
1 1 1   -3   13   13 f   28.866   14.439 -40.3195   19.965   98.204   93.075 -47.0005   20.440   64.511   32.096   28.099   14.133 36.41234 35.06966 
1 1 1   -3   13   14 o   48.505   20.376   21.097   19.151  -3.2444   89.183   22.273   19.608   48.834   25.020   49.202   20.640 -0.3675919 32.43513 
1 1 1   -3   13   15 o   32.986   15.205   1.9494   13.313 -60.7688   92.527   3.2752   13.453   41.230   21.308   33.781   15.465 7.448685 26.32803 
1 1 1   -3   14    1 o  101.447   34.513   63.583   47.926   35.376  183.471   65.649   49.650  128.864   58.250  102.929   35.128 25.93504 68.02251 
1 1 1   -3   14    2 o  138.735   61.945   97.947  200.502   97.947  200.502   0.0000   0.0000  138.735   61.945  ?   ?  0.000000 61.94544 
1 1 1   -3   14    3 o  128.544   58.794   58.882  193.870   58.882  193.870   0.0000   0.0000  128.544   58.794  ?   ?  0.000000 58.79425 
1 1 1   -3   14    4 o  103.658   51.079 -192.9939  215.752 -192.9939  215.752   0.0000   0.0000  103.658   51.079  ?   ?  0.000000 51.07900 
1 1 1   -3   14    5 o  124.252   60.793   9.9638  288.883   9.9638  288.883   0.0000   0.0000  124.252   60.793  ?   ?  0.000000 60.79310 
1 1 1   -3   14    6 o  114.530   55.533   27.996  226.312   27.996  226.312   0.0000   0.0000  114.530   55.533  ?   ?  0.000000 55.53323 
1 1 1   -3   14    7 o  101.757   50.852 -88.5708  244.916 -88.5708  244.916   0.0000   0.0000  101.757   50.852  ?   ?  0.000000 50.85207 
1 1 1   -3   14    8 f  111.543   54.813  211.704  242.849  211.704  242.849   0.0000   0.0000  111.543   54.813  ?   ?  0.000000 54.81292 
1 1 1   -3   14    9 o   73.992   35.279  -2.1845   82.877  -2.1845   82.877   0.0000   0.0000   73.992   35.279  ?   ?  0.000000 35.27925 
1 1 1   -3   14   12 f   61.686   31.110  106.268  102.819  106.268  102.819   0.0000   0.0000   61.686   31.110  ?   ?  0.000000 31.11041 
1 1 1   -3   14   13 o   84.199   16.121   54.532   14.969   8.4938   93.710   55.737   15.164   48.418   24.862   85.087   16.163 -36.66956 29.65374 
1 1 1   -3   14   14 o   78.157   15.309   49.000   13.203   46.349  103.230   49.045   13.313   43.831   22.647   77.953   15.468 -34.12233 27.42515 
1 1 1   -3   15    1 o   46.149   20.866 -10.4943   23.560  108.168  170.959 -12.7915   23.787  133.296   58.460   45.428   20.707 87.86776 62.01897 
1 1 1   -3   15    2 o  124.130   17.956   93.626   24.768  119.205  178.092   93.122   25.011  132.378   58.790  123.689   18.213 8.688667 61.54633 
1 1 1   -3   15    3 o  231.158   9.8646  310.350   26.097  298.844  174.925  310.612   26.392  164.869   64.275  231.218   9.9736 -66.34869 65.04398 
1 1 1   -3   15    4 f  109.537   54.414 -110.2172  263.406 -110.2172  263.406   0.0000   0.0000  109.537   54.414  ?   ?  0.000000 54.41350 
1 1 1   -3   15    5 o   62.273   23.847   20.029   23.764   23.865  132.917   19.903   24.153   98.973   46.425   62.399   24.007 36.57425 52.26444 
1 1 1   -3   15    6 o   88.354   42.094   1.3429  117.508   1.3429  117.508   0.0000   0.0000   88.354   42.094  ?   ?  0.000000 42.09425 
1 1 1   -3   15    7 o   73.573   33.907   10.166   66.167   10.166   66.167   0.0000   0.0000   73.573   33.907  ?   ?  0.000000 33.90676 
1 1 1   -3   15    8 o   70.138   33.030   12.635   68.442   12.635   68.442   0.0000   0.0000   70.138   33.030  ?   ?  0.000000 33.02965 
1 1 1   -3   15    9 o   70.013   35.707  -7.0770  163.630  -7.0770  163.630   0.0000   0.0000   70.013   35.707  ?   ?  0.000000 35.70687 
1 1 1   -3   15   10 o   67.708   33.009   83.723   82.985   83.723   82.985   0.0000   0.0000   67.708   33.009  ?   ?  0.000000 33.00938 
1 1 1   -3   15   11 o   53.232   26.956   18.147   82.018   18.147   82.018   0.0000   0.0000   53.232   26.956  ?   ?  0.000000 26.95622 
1 1 1   -3   15   13 o   43.127   22.279   53.958   98.686   53.958   98.686   0.0000   0.0000   43.127   22.279  ?   ?  0.000000 22.27868 
1 1 1   -3   15   14 o   37.840   19.706   23.901  206.972   23.901  206.972   0.0000   0.0000   37.840   19.706  ?   ?  0.000000 19.70593 
1 1 1   -3   16    1 o  104.946   18.394   68.106   21.287   70.389  139.713   68.051   21.538  114.368   51.341  104.806   18.640 9.562256 54.61958 
1 1 1   -3   16    2 f   76.372   23.743   37.413   22.950   56.413  137.361   36.867   23.277  107.980   49.426   75.919   23.960 32.06179 54.92725 
1 1 1   -3   16    3 o   97.155   46.933 -16.2278  157.880 -16.2278  157.880   0.0000   0.0000   97.155   46.933  ?   ?  0.000000 46.93256 
1 1 1   -3   16    4 o   54.456   19.823   16.660   16.011 -37.1871   72.869   19.391   16.412   69.250   33.035   57.213   20.160 12.03757 38.70120 
1 1 1   -3   16    5 o   82.537   15.660   43.193   14.251 -13.8142   63.506   46.216   14.624   67.433   31.774   85.515   15.514 -18.08192 35.35921 
1 1 1   -3   16    6 o   40.109   16.865   4.0808   13.140 -15.6890   66.030   4.8960   13.408   64.821   31.064   41.026   17.129 23.79521 35.47348 
1 1 1   -3   16    7 o   23.122   11.598 -34.9192   13.309   50.758   67.940 -38.3380   13.572   73.824   34.140   22.742   11.448 51.08224 36.00830 
1 1 1   -3   16    8 o  ?   ?  -51.9357   13.641   31.425  132.073 -52.8346   13.715   65.652   33.347  ?   ?  0.000000 33.34660 
1 1 1   -3   16    9 o   87.742   15.518   54.361   15.013  -7.9502   73.609   57.065   15.335   53.628   26.952   90.018   15.441 -36.38947 31.06181 
1 1 1   -3   16   10 o   78.230   16.429   46.760   14.241   4.7997   75.653   48.302   14.500   49.616   25.205   79.488   16.480 -29.87191 30.11474 
1 1 1   -3   16   11 o   45.269   23.197   14.930   76.939   14.930   76.939   0.0000   0.0000   45.269   23.197  ?   ?  0.000000 23.19660 
1 1 1   -3   16   12 o   40.867   21.094   12.425   84.930   12.425   84.930   0.0000   0.0000   40.867   21.094  ?   ?  0.000000 21.09450 
1 1 1   -3   17    1 o   44.395   19.381  -0.2987   18.600  108.747  152.746  -1.9399   18.739  107.392   50.179   43.632   19.238 63.75962 53.74033 
1 1 1   -3   17    2 o   82.646   38.722   15.479   92.022   15.479   92.022   0.0000   0.0000   82.646   38.722  ?   ?  0.000000 38.72209 
1 1 1   -3   17    3 o  ?   ?  -81.7422   16.600   9.6350   67.162 -87.6874   17.131   72.523   33.680  ?   ?  0.000000 33.68034 
1 1 1   -3   17    4 o   50.385   19.098   14.538   15.144   21.768   76.987   14.247   15.446   73.487   34.736   50.295   19.234 23.19237 39.70536 
1 1 1   -3   17    5 o  105.305   12.801   69.759   15.111   3.1994   73.426   72.703   15.441   65.502   31.730  107.527   12.799 -42.02456 34.21387 
1 1 1   -3   17    6 o   26.170   13.056 -34.8518   15.858   14.180   75.942 -37.0872   16.215   62.686   30.773   26.105   13.052 36.58016 33.42651 
1 1 1   -3   17    7 o   27.607   13.667 -28.1272   16.091   15.608  140.106 -28.7118   16.198   59.834   30.703   27.582   13.666 32.25133 33.60711 
1 1 1   -3   17    8 o   65.670   19.755   36.744   16.056   32.810   74.383   36.936   16.444   54.280   27.254   65.419   20.059 -11.13912 33.83969 
1 1 1   -3   17    9 o   71.684   20.552   48.104   17.733 -59.5472   79.176   53.789   18.195   44.057   22.633   76.643   20.388 -32.58609 30.46160 
1 1 1   -3   17   10 o   31.050   14.998  -7.7026   16.118   47.726   82.443  -9.9056   16.436   45.191   23.210   30.574   14.857 14.61676 27.55780 
1 1 1   -3   17   11 o   41.277   18.653   19.861   18.797 -22.1155   84.937   22.023   19.275   38.665   20.016   42.217   19.000 -3.551460 27.59835 
1 1 1   -3   17   12 o   63.565   21.410   57.784   18.441   22.533  155.078   58.289   18.573   35.920   18.704   63.636   21.486 -27.71572 28.48659 
1 1 1   -3   18    1 o   77.898   37.335   28.705   95.434   28.705   95.434   0.0000   0.0000   77.898   37.335  ?   ?  0.000000 37.33470 
1 1 1   -3   18    2 o  130.046   13.403  106.042   19.662   73.105   79.662  108.179   20.290   81.073   37.304  131.087   13.728 -50.01384 39.74982 
1 1 1   -3   18    3 o   96.880   17.166   63.761   18.336   46.123   83.228   64.660   18.798   71.542   34.438   97.248   17.535 -25.70638 38.64476 
1 1 1   -3   18    4 o   38.572   17.580  -2.5195   17.139  -1.1147   79.551  -2.5879   17.551   60.842   30.169   38.923   17.759 21.91861 35.00809 
1 1 1   -3   18    5 f   98.166   16.022   67.452   17.379 -24.7471   84.782   71.496   17.756   55.468   28.008  101.312   15.832 -45.84447 32.17284 
1 1 1   -3   18    6 o   64.924   19.938   35.561   16.240   32.580   89.678   35.662   16.513   55.734   28.219   64.748   20.142 -9.014214 34.66991 
1 1 1   -3   18    7 o   59.331   20.261   32.755   16.517   45.438   85.550   32.264   16.834   51.940   26.427   58.562   20.432 -6.621353 33.40440 
1 1 1   -3   18    8 o   61.363   20.770   38.947   17.356   6.2266   84.824   40.377   17.731   45.635   23.442   62.182   20.994 -16.54694 31.46859 
1 1 1   -3   18    9 o   48.960   20.507   30.303   19.306 -11.9738   91.099   32.291   19.755   41.387   21.381   49.918   20.812 -8.530888 29.83731 
1 1 1   -3   18   10 o   58.947   21.868   50.980   19.632   97.716   98.106   49.031   20.037   40.218   20.841   56.616   21.842 -16.39810 30.19014 
1 1 1   -3   18   11 o   25.034   12.802 -44.1504   22.307   53.765  167.497 -45.9184   22.507   34.803   18.124   24.945   12.765 9.857744 22.16820 
1 1 1   -3   19    1 o   25.587   12.970 -59.8799   19.289   20.129   77.801 -65.1202   19.911   65.349   31.882   25.471   12.939 39.87767 34.40732 
1 1 1   -3   19    2 o   60.843   31.041 -42.7805  124.584 -42.7805  124.584   0.0000   0.0000   60.843   31.041  ?   ?  0.000000 31.04138 
1 1 1   -3   19    3 o   49.005   21.114   14.357   21.488  -0.3427   84.273   15.379   22.223   57.210   28.764   49.803   21.465 7.407448 35.89007 
1 1 1   -3   19    4 o  114.243   17.780   97.906   22.490   37.973   91.648  101.747   23.200   56.812   28.738  116.072   18.051 -59.26008 33.93673 
1 1 1   -3   19    5 o   57.878   23.195   35.916   23.364   46.384   99.043   35.299   24.042   53.242   27.206   57.162   23.305 -3.920052 35.82280 
1 1 1   -3   19    6 o   31.145   15.364 -20.9046   19.697   22.173   97.494 -22.7376   20.111   48.210   24.777   31.031   15.348 17.17890 29.14553 
1 1 1   -3   19    7 o   64.544   21.643   46.937   18.844 -23.2905   95.050   49.810   19.226   42.914   22.158   66.502   21.846 -23.58791 31.11599 
1 1 1   -3   19    8 o   40.225   18.353   16.731   18.743   71.304   96.354   14.585   19.108   41.887   21.651   39.255   18.137 2.631603 28.24332 
1 1 1   -3   19    9 o   25.190   12.852 -44.5065   21.363   71.960   95.445 -50.6491   21.919   37.854   19.641   24.813   12.689 13.04046 23.38293 
1 1 1   -3   20    1 o  160.264   9.9259  159.534   18.116  -4.4077   85.492  167.242   18.537   56.847   28.631  164.114   9.9161 -107.2665 30.29999 
1 1 1   -3   20    2 o  ?   ?  -88.4404   21.322 -29.9750   83.242 -92.5455   22.057   52.013   26.424  ?   ?  0.000000 26.42445 
1 1 1   -3   20    3 o   51.583   26.606 -29.2817  130.331 -29.2817  130.331   0.0000   0.0000   51.583   26.606  ?   ?  0.000000 26.60628 
1 1 1   -3   20    4 o   48.714   25.165  -4.4925  126.147  -4.4925  126.147   0.0000   0.0000   48.714   25.165  ?   ?  0.000000 25.16524 
1 1 1   -3   20    5 o   31.951   16.091 -37.8841   26.969 -76.2643   95.468 -34.5558   28.114   42.424   21.915   33.035   16.610 9.388531 27.49852 
1 1 1   -3   20    6 o   94.045   24.236  106.073   26.249   58.064  108.633  109.049   27.051   42.856   22.199   93.834   24.811 -50.97868 33.29251 
1 1 1   -3   20    7 o   43.589   20.349   33.865   25.035 -30.7677  113.341   37.180   25.669   37.620   19.555   44.469   20.708 -6.848507 28.48192 
1 1 1   -3   21    1 o  100.589   15.823   74.233   17.614  115.200   95.219   72.782   17.923   58.597   29.599   98.773   16.432 -40.17677 33.85447 
1 1 1   -3   21    2 o   47.696   20.532   20.553   20.281 -12.2085  170.807   21.021   20.425   49.237   25.564   47.956   20.624 1.280991 32.84556 
1 1 1   -3   21    3 o   44.588   23.125 -59.5790  128.105 -59.5790  128.105   0.0000   0.0000   44.588   23.125  ?   ?  0.000000 23.12477 
1 1 1   -2  -23    1 o  132.614   2.4085  100.880   3.6554  102.825   4.2578   95.429   7.1284  133.832   2.7799  128.505   4.8470 5.327530 5.587604 
1 1 1   -2  -23    2 o   58.284   7.3496   20.141   4.7934   10.820   6.0869   35.358   7.7775   41.767   12.060   76.923   9.0050 -35.15612 15.05136 
1 1 1   -2  -23    3 o   77.167   5.5975   34.641   4.9097   16.019   6.9345   53.359   6.9523   50.606   12.131   95.646   6.3881 -45.04002 13.71017 
1 1 1   -2  -23    4 o   36.941   10.136   8.3483   4.4150   17.844   6.4402  -0.0708   6.0642   53.882   10.820   26.089   11.229 27.79322 15.59320 
1 1 1   -2  -23    5 o   89.956   3.6370   46.510   3.7443   40.498   5.6970   51.081   4.9679   83.416   6.0078   94.147   4.6107 -10.73119 7.573178 
1 1 1   -2  -23    6 o  120.656   2.6212   83.489   3.6194  103.421   7.0371   76.319   4.2205  133.981   4.5894  115.296   3.1985 18.68507 5.593993 
1 1 1   -2  -23    7 o   80.969   3.8606   37.692   3.5774   21.474   5.9762   46.749   4.4660   59.885   8.9980   90.119   4.3302 -30.23424 9.985742 
1 1 1   -2  -22    1 o  150.549   4.2266  130.468   7.2822  195.806   90.277  130.040   7.3060  129.238   47.068  150.298   4.2475 -21.06033 47.25910 
1 1 1   -2  -22    2 o  106.101   3.5560   64.672   4.3179   84.771   6.2612   46.443   5.9628  121.329   4.5091   89.427   5.8585 31.90237 7.392864 
1 1 1   -2  -22    3 o   51.663   7.8067   15.876   4.4718   14.439   6.4812   17.182   6.1780   48.322   11.818   53.073   10.543 -4.750629 15.83703 
1 1 1   -2  -22    4 o   71.207   4.1087   29.247   3.3340   21.063   4.6818   37.668   4.7490   59.877   6.9620   80.669   5.1711 -20.79208 8.672398 
1 1 1   -2  -22    5 o   77.837   3.8329   34.807   3.4144   28.171   5.2315   39.731   4.5067   69.442   6.6646   82.937   4.7680 -13.49575 8.194561 
1 1 1   -2  -22    6 o   89.674   5.0213   46.461   5.1325   28.119   46.243   46.690   5.1644   75.395   31.666   89.892   5.0403 -14.49697 32.06505 
1 1 1   -2  -22    7 o  ?   ?  -28.9391   5.9949   20.655   42.978 -29.9231   6.0541   71.239   30.256  ?   ?  0.000000 30.25583 
1 1 1   -2  -22    8 o   17.606   8.7665 -17.4812   7.0001 -16.9911   7.0395 -60.8204   66.200   17.865   8.8780   62.508   30.243 -44.64362 31.51880 
1 1 1   -2  -22    9 o  121.477   3.5297   84.709   4.9071   84.609   4.9195  104.413   69.146  121.404   3.5407  109.723   40.974 11.68145 41.12641 
1 1 1   -2  -22   10 o  103.646   2.9131   61.606   3.4555   78.785   6.8614   55.768   3.9998  116.943   5.1267   98.562   3.5459 18.38145 6.233514 
1 1 1   -2  -21    1 o  155.587   1.6751  138.614   2.9827  172.675   4.5483  112.916   3.9508  173.602   2.2893  140.370   2.4593 33.23178 3.359895 
1 1 1   -2  -21    2 o   15.196   7.4281  -8.0486   4.2823   9.0376   6.2636 -23.0436   5.8678   39.245   12.434  ?   ?  0.000000 12.43392 
1 1 1   -2  -21    3 o  196.092   1.9547  220.219   4.3868  225.039   7.3459  217.547   5.4690  198.081   3.2405  194.852   2.4525 3.229065 4.063903 
1 1 1   -2  -21    4 o   91.966   4.2212   48.582   4.4428   4.6027   47.890   48.964   4.4621   69.115   30.600   92.326   4.2229 -23.21129 30.88997 
1 1 1   -2  -21    5 o  143.693   1.1503  118.184   1.8916  128.829   3.6559  114.292   2.2105  149.973   2.1300  141.298   1.3670 8.674866 2.530905 
1 1 1   -2  -21    6 o   94.411   4.5644   51.230   4.9318   51.348   4.9473   32.519   62.276   94.519   4.5735   84.702   36.207 9.817444 36.49491 
1 1 1   -2  -21    7 o  192.541   1.6626  212.260   3.6636  191.153   5.7736  226.489   4.7403  182.624   2.7624  198.857   2.0829 -16.23286 3.459664 
1 1 1   -2  -21    8 o  193.932   1.5400  215.320   3.4179  194.054   5.8885  226.125   4.1973  184.001   2.7963  198.717   1.8456 -14.71593 3.350465 
1 1 1   -2  -21    9 o  101.196   1.6095   58.632   1.8640   71.423   5.4490   56.937   1.9837  111.507   4.2699   99.718   1.7382 11.78895 4.610121 
1 1 1   -2  -21   10 o   83.549   3.3596   40.040   3.2124   12.483   5.5427   53.978   3.9419   45.262   10.843   96.993   3.5512 -51.73045 11.40929 
1 1 1   -2  -21   11 o  108.756   2.0158   67.742   2.5090   60.953   5.0729   69.941   2.8868  102.999   4.3035  110.493   2.2829 -7.493111 4.871516 
1 1 1   -2  -21   12 f   61.000   6.0694   21.677   4.1809   27.686   6.9229   18.227   5.2455   68.360   9.0731   55.366   8.5541 12.99366 12.46969 
1 1 1   -2  -20    1 o  114.954   1.8327   75.656   2.4111   64.946   3.8681   82.461   3.0834  106.452   3.1750  119.997   2.2452 -13.54512 3.888649 
1 1 1   -2  -20    2 o  231.145   3.5627  306.309   9.4246  318.281   81.958  306.149   9.4876  216.374   34.236  231.082   3.5875 -14.70781 34.42358 
1 1 1   -2  -20    3 o  169.001   2.4162  163.574   4.6732  163.521   4.6837  175.397   69.905  168.973   2.4220  155.749   39.237 13.22398 39.31162 
1 1 1   -2  -20    4 o  217.228   3.4534  270.491   8.5854  270.101   8.6262  311.523   88.401  217.069   3.4724  210.611   38.077 6.457352 38.23499 
1 1 1   -2  -20    5 o  242.896   2.8782  338.019   8.0009  339.943   11.717  336.338   10.952  243.417   4.2060  242.160   3.9517 1.256805 5.771179 
1 1 1   -2  -20    6 o  130.041   0.9979   96.781   1.4851   73.288   3.2862  102.811   1.6648  113.115   2.5385  134.028   1.0854 -20.91376 2.760816 
1 1 1   -2  -20    7 o   79.563   1.4859   36.236   1.3530   76.364   4.1573   31.482   1.4309  115.430   3.1470   74.157   1.6860 41.27319 3.570180 
1 1 1   -2  -20    8 o   59.599   4.0165   20.472   2.7236   27.965   5.3209   17.811   3.1704   69.319   6.7945   55.447   5.0516 13.87155 8.466674 
1 1 1   -2  -20    9 o   12.497   6.2615 -10.9007   3.8278 -43.8771   6.2530   8.8624   4.8408  ?   ?    38.399   10.645 0.000000 10.64525 
1 1 1   -2  -20   10 o   47.065   5.6930   12.932   3.0041   21.628   6.0391   10.073   3.4630   60.406   9.0112   41.099   7.6438 19.30735 11.81655 
1 1 1   -2  -20   11 o   94.812   1.3938   51.458   1.5124   77.098   5.3363   49.218   1.5770  115.900   4.0231   92.724   1.4861 23.17668 4.288795 
1 1 1   -2  -20   12 o  154.300   3.5526  136.570   6.2736  136.570   6.2736   0.0000   0.0000  154.300   3.5526  ?   ?  0.000000 3.552650 
1 1 1   -2  -20   13 o  109.452   1.3115   68.576   1.6428   11.639   6.7477   72.163   1.6938   43.884   12.706  112.279   1.3181 -68.39442 12.77400 
1 1 1   -2  -20   14 o   35.470   10.004   7.5544   4.2366  -4.1280   7.2230   13.681   5.2308   25.162   11.446   47.549   9.9327 -22.38752 15.15514 
1 1 1   -2  -19    1 o  140.955   2.2150  113.747   3.5731  113.670   3.5794  135.675   60.383  140.908   2.2196  142.219   36.813 -1.311081 36.87951 
1 1 1   -2  -19    2 o   39.742   9.1815   9.4715   4.0920  -1.9492   6.2293   18.140   5.4273   25.008   11.056   55.426   8.8540 -30.41795 14.16421 
1 1 1   -2  -19    3 o   34.300   9.2838   7.0104   3.7333  -0.4207   5.8894   12.003   4.8271   25.766   11.077   44.755   9.7040 -18.98843 14.72678 
1 1 1   -2  -19    4 o   89.850   2.4252   46.221   2.4938   50.525   3.8301   43.054   3.2857   93.910   3.5637   86.697   3.3115 7.213364 4.864778 
1 1 1   -2  -19    5 o  250.736   2.8555  360.032   8.1941  382.132   12.347  342.638   10.954  258.202   4.1784  244.520   3.9144 13.68198 5.725458 
1 1 1   -2  -19    6 o   54.419   4.9093   17.125   3.0246   47.479   5.6569   4.9736   3.5791   90.788   5.4699   29.615   9.4007 61.17318 10.87627 
1 1 1   -2  -19    7 o  134.271   0.9018  103.174   1.3858  127.018   2.4879   92.448   1.6686  148.970   1.4593  127.096   1.1472 21.87357 1.856203 
1 1 1   -2  -19    8 o  107.155   1.1668   65.715   1.4309   54.254   3.4259   68.137   1.5748   97.317   3.0760  109.110   1.2611 -11.79311 3.324513 
1 1 1   -2  -19    9 o  200.374   2.7260  229.968   6.2511  229.968   6.2511   0.0000   0.0000  200.374   2.7260  ?   ?  0.000000 2.725961 
1 1 1   -2  -19   10 o  154.891   0.8598  137.298   1.5241  140.385   3.8331  136.718   1.6610  156.580   2.1390  154.562   0.9390 2.018539 2.336066 
1 1 1   -2  -19   11 o   32.561   8.5004   6.3595   3.2017  -7.3801   7.5716   9.3511   3.5331   23.759   11.124   39.522   8.0838 -15.76301 13.75112 
1 1 1   -2  -19   12 o   36.169   9.3958   7.8762   3.9243   4.1554   6.9467   9.6202   4.7559   33.008   12.825   39.911   10.332 -6.903015 16.46907 
1 1 1   -2  -19   13 o   84.185   1.6915   40.574   1.6296   26.863   5.4812   41.904   1.7068   67.844   7.1679   85.551   1.7433 -17.70779 7.376871 
1 1 1   -2  -19   14 o  166.688   1.0189  159.022   1.9438  167.830   7.4538  158.380   2.0134  171.028   3.8081  166.349   1.0576 4.678680 3.952251 
1 1 1   -2  -19   15 o   85.795   2.7515   42.184   2.7017   23.268   6.0685   46.860   3.0172   62.728   8.6863   90.417   2.9158 -27.68820 9.162612 
1 1 1   -2  -18    1 o  330.723   4.5582  626.814   17.253  616.127   24.484  637.353   24.314  327.636   6.5298  333.256   6.3751 -5.619629 9.125779 
1 1 1   -2  -18    2 f  139.527   0.9561  111.407   1.5267  125.407   2.5564  103.645   1.9035  148.027   1.5090  134.576   1.2359 13.45129 1.950517 
1 1 1   -2  -18    3 o  213.368   2.0382  260.584   4.9771  277.749   7.8749  249.167   6.4224  220.243   3.1242  208.621   2.6899 11.62215 4.122693 
1 1 1   -2  -18    4 o  152.279   0.7548  132.698   1.3154  143.222   2.0505  125.338   1.7148  158.199   1.1326  147.994   1.0124 10.20471 1.519129 
1 1 1   -2  -18    5 o   60.007   4.4674   20.746   3.0460   10.132   4.9686   27.136   3.8554   41.149   10.512   68.631   4.9416 -27.48195 11.61586 
1 1 1   -2  -18    6 o   59.517   6.7680   20.593   4.5281   20.593   4.5281   0.0000   0.0000   59.517   6.7680  ?   ?  0.000000 6.768020 
1 1 1   -2  -18    7 o  139.828   0.9465  111.888   1.5146  137.442   4.0086  107.632   1.6359  154.952   2.2604  137.142   1.0423 17.80975 2.489168 
1 1 1   -2  -18    8 o   75.267   2.8275   32.437   2.4356   37.024   4.7318   30.784   2.8408   80.186   5.1840   73.314   3.3858 6.872162 6.191708 
1 1 1   -2  -18    9 o  247.000   2.5891  349.318   7.3190  386.055   11.841  326.604   9.3106  259.558   3.9862  238.783   3.4070 20.77550 5.243790 
1 1 1   -2  -18   10 o  372.816   5.4003  797.696   23.041  852.167   33.209  747.135   31.995  384.796   7.5410  360.242   7.7605 24.55399 10.82095 
1 1 1   -2  -18   11 o  138.676   0.9411  110.057   1.4936   73.708   4.2075  115.298   1.5976  113.424   3.2413  141.939   0.9835 -28.51499 3.387208 
1 1 1   -2  -18   12 o   90.075   2.2806   46.459   2.3510   19.551   42.373   46.542   2.3546   74.701   30.752   90.155   2.2821 -15.45409 30.83616 
1 1 1   -2  -18   13 o  160.983   1.0053  148.318   1.8521  138.458   53.083  148.330   1.8532  142.015   33.247  160.990   1.0059 -18.97502 33.26264 
1 1 1   -2  -18   14 o   94.091   1.7662   50.686   1.9019   41.838   40.719   50.706   1.9040   84.057   31.432   94.109   1.7678 -10.05280 31.48198 
1 1 1   -2  -18   15 o   91.201   2.8491   47.664   2.9738   37.748   49.559   47.700   2.9791   84.327   33.787   91.236   2.8532 -6.908989 33.90725 
1 1 1   -2  -18   16 o   70.628   4.6228   28.783   3.7160   30.344   49.892   28.774   3.7264   80.542   33.284   70.615   4.6367 9.926537 33.60556 
1 1 1   -2  -18   17 o   49.703   8.2623   14.706   4.5348   21.057   7.1830   10.498   5.8475   59.014   11.041   41.647   11.755 17.36689 16.12725 
1 1 1   -2  -17    1 o   44.237   6.5701   11.469   3.2252   20.494   4.5324   2.2122   4.5903   59.383   6.7913   26.284   10.363 33.09859 12.38976 
1 1 1   -2  -17    2 o  275.519   3.5518  434.681   11.200  456.789   16.201  414.449   15.499  282.342   5.0139  268.937   5.0357 13.40506 7.106167 
1 1 1   -2  -17    3 o  282.424   3.5364  456.731   11.430  475.023   16.686  440.556   15.690  287.924   5.0637  277.290   4.9442 10.63339 7.077156 
1 1 1   -2  -17    4 o  135.252   0.7783  104.681   1.2047  112.531   1.9288   99.660   1.5427  140.228   1.2019  131.967   1.0214 8.261719 1.577287 
1 1 1   -2  -17    5 o  240.419   2.7094  330.879   7.4549  322.262   10.715  338.963   10.378  237.217   3.9469  243.297   3.7273 -6.079987 5.428729 
1 1 1   -2  -17    6 o  120.046   1.1045   82.470   1.5175   58.224   2.8099   92.452   1.8030  100.855   2.4344  127.104   1.2395 -26.24825 2.731806 
1 1 1   -2  -17    8 o  150.508   0.9016  129.631   1.5531   90.190   43.384  129.682   1.5541  120.073   31.264  150.538   0.9020 -30.46474 31.27705 
1 1 1   -2  -17    9 o  174.368   0.9196  173.990   1.8351  179.189   55.131  173.984   1.8361  170.479   29.314  174.365   0.9201 -3.886246 29.32821 
1 1 1   -2  -17   10 o  183.037   0.9514  191.723   1.9929  180.772   6.2023  192.984   2.1045  177.681   3.0501  183.637   1.0014 -5.956680 3.210290 
1 1 1   -2  -17   11 o   67.732   3.8467   26.368   2.9695   8.3964   5.8321   32.658   3.4502   38.256   11.982   75.390   4.0133 -37.13305 12.63585 
1 1 1   -2  -17   12 o  225.759   2.2764  291.796   5.8815  275.483   8.9979  303.966   7.7715  219.274   3.5855  230.378   2.9476 -11.10419 4.641585 
1 1 1   -2  -17   13 o  158.373   0.9164  143.540   1.6610  133.579   4.6491  144.998   1.7784  152.723   2.6599  159.174   0.9763 -6.451096 2.833414 
1 1 1   -2  -17   14 o  120.785   1.0929   83.496   1.5107   88.334   3.7245   82.543   1.6528  124.187   2.6206  120.092   1.2026 4.094704 2.883308 
1 1 1   -2  -17   15 o  151.763   1.0746  131.819   1.8663   64.530   52.101  131.905   1.8675   98.909   35.797  151.813   1.0749 -52.90359 35.81344 
1 1 1   -2  -17   16 f  252.851   4.1828  366.949   12.104  380.933   89.333  366.688   12.217  234.285   34.336  252.753   4.2234 -18.46875 34.59521 
1 1 1   -2  -17   17 o  106.313   1.5931   64.707   1.9384   78.333   59.834   64.693   1.9394  104.015   38.252  106.301   1.5941 -2.286049 38.28524 
1 1 1   -2  -17   18 o  122.586   2.4105   86.096   3.3818   82.725   65.625   86.105   3.3863  104.286   39.701  122.592   2.4136 -18.30560 39.77473 
1 1 1   -2  -16    1 f   73.214   2.1879   30.680   1.8333   32.594   2.9264   29.444   2.3520   75.451   3.3889   71.718   2.8656 3.732811 4.438075 
1 1 1   -2  -16    2 o  199.975   1.4536  228.855   3.3268  235.632   5.3197  224.502   4.2633  202.900   2.2909  198.057   1.8809 4.842331 2.964117 
1 1 1   -2  -16    3 o  461.645   6.9667  1222.15   36.807  1159.55   51.656  1286.71   52.460  449.143   10.049  473.205   9.6868 -24.06247 13.95790 
1 1 1   -2  -16    4 o   28.458   9.7094   4.2678   3.7931   18.405   35.872   4.1079   3.8145   72.974   28.906   28.167   9.7319 44.80656 30.49988 
1 1 1   -2  -16    5 o  372.683   7.1636  796.550   30.554  743.840  144.129  799.030   31.265  348.947   36.637  373.245   7.3192 -24.29721 37.36141 
1 1 1   -2  -16    6 o  433.722   6.3991  1078.36   31.763  1053.45   44.779  1103.59   45.062  428.288   9.1357  438.386   8.9817 -10.09872 12.81140 
1 1 1   -2  -16    7 o  438.012   9.4346  1102.18   47.294  1102.18   47.294   0.0000   0.0000  438.012   9.4346  ?   ?  0.000000 9.434620 
1 1 1   -2  -16    8 o  138.993   40.031  121.913   67.138   0.0000   0.0000  121.913   67.138  ?   ?   138.993   40.031 0.000000 40.03103 
1 1 1   -2  -16    9 o  119.201   0.9526   81.310   1.2995   73.802   2.5974   83.817   1.5009  113.555   1.9986  121.024   1.0836 -7.468277 2.273515 
1 1 1   -2  -16   10 o  151.705   0.8260  131.699   1.4342  118.152   2.7769  136.627   1.6749  143.682   1.6887  154.516   0.9471 -10.83392 1.936168 
1 1 1   -2  -16   11 o   87.895   1.2548   44.212   1.2622  -9.8600   4.2543   49.431   1.3217   14.222   7.0385   92.938   1.2427 -78.71656 7.147328 
1 1 1   -2  -16   12 o  235.727   3.8814  318.311   10.471  418.873   95.869  317.097   10.534  259.099   33.086  235.275   3.9122 23.82306 33.31652 
1 1 1   -2  -16   13 o   64.891   4.6532   24.265   3.4327   17.374   5.8678   27.850   4.2326   54.051   9.8485   69.470   5.3652 -15.41904 11.21513 
1 1 1   -2  -16   14 o   15.939   8.0554 -23.9785   7.1076 -24.1010   7.1572 -15.2294   60.466   16.006   8.0885   74.420   33.558 -58.41415 34.51926 
1 1 1   -2  -16   15 o   27.277   11.829  -0.8731   6.8334  -0.9374   6.8733   4.6194   63.531   27.298   11.851   80.691   35.507 -53.39346 37.43248 
1 1 1   -2  -16   16 o  228.152   3.6336  298.473   9.4877  299.124   9.5366  235.464   93.815  228.399   3.6484  172.495   46.476 55.90436 46.61893 
1 1 1   -2  -16   17 o  250.870   4.1955  361.239   12.046  386.016   99.913  360.874   12.134  229.559   39.452  250.737   4.2286 -21.17860 39.67803 
1 1 1   -2  -16   18 o  180.283   2.1337  186.150   4.4023  246.484   83.379  185.981   4.4085  177.449   41.753  180.201   2.1376 -2.751755 41.80790 
1 1 1   -2  -16   19 o   95.475   2.9381   52.260   3.2103   72.296   6.7812   46.473   3.6446  112.057   5.2878   89.995   3.5387 22.06193 6.362604 
1 1 1   -2  -15    1 o  312.116   4.1852  557.815   14.950  519.052   20.929  598.194   21.361  300.965   6.0763  323.117   5.7765 -22.15268 8.383905 
1 1 1   -2  -15    2 o  181.035   0.8372  187.544   1.7346  184.999   52.666  187.547   1.7356  175.546   27.086  181.036   0.8377 -5.490585 27.09911 
1 1 1   -2  -15    3 o  168.427   0.6427  162.330   1.2388  149.076   1.7713  175.019   1.7331  161.403   0.9589  174.885   0.8659 -13.48174 1.292042 
1 1 1   -2  -15    4 o  217.641   2.7562  271.125   6.8652  271.198   6.8975  263.354   71.053  217.670   2.7688  208.992   30.615 8.677902 30.73953 
1 1 1   -2  -15    5 o  418.102   6.2097  1001.73   29.713  963.565   41.792  1040.74   42.253  409.751   8.9121  425.878   8.6691 -16.12671 12.43297 
1 1 1   -2  -15    6 o  152.098   0.6619  132.380   1.1521  139.644   1.9268  128.337   1.4374  156.213   1.0777  149.757   0.8387 6.456116 1.365625 
1 1 1   -2  -15    7 o  225.016   2.0766  289.779   5.3476  291.891   8.0724  288.128   7.1386  225.811   3.1236  224.359   2.7802 1.451691 4.181674 
1 1 1   -2  -15    8 o  355.354   5.2003  723.359   21.149  756.674   30.345  691.893   29.491  363.258   7.2992  347.348   7.4186 15.90958 10.40742 
1 1 1   -2  -15    9 o  151.371   0.8814  131.119   1.5269   0.0000   0.0000  131.119   1.5269  ?   ?   151.371   0.8814 0.000000 0.8813888 
1 1 1   -2  -15   10 o  181.478   0.8123  188.464   1.6871  227.699   5.8726  184.934   1.7613  199.450   2.5728  179.770   0.8561 19.67963 2.711457 
1 1 1   -2  -15   11 o   16.289   7.6316  -3.6752   3.5735  -1.5661   5.6956  -5.0445   4.5892   24.202   10.641   18.194   8.5634 6.008490 13.65888 
1 1 1   -2  -15   12 o  119.173   1.0444   81.273   1.4245   73.660   3.5423   82.742   1.5558  113.434   2.7286  120.244   1.1306 -6.809738 2.953579 
1 1 1   -2  -15   13 o  301.938   4.3394  522.312   14.995  510.714   21.123  534.095   21.290  298.381   6.1857  305.145   6.0963 -6.764404 8.684962 
1 1 1   -2  -15   14 o  237.639   3.5353  323.480   9.6147  279.187   88.172  324.013   9.6724  206.193   38.788  237.833   3.5536 -31.64050 38.95067 
1 1 1   -2  -15   15 o  286.326   3.4959  469.728   11.456  538.222   17.230  415.463   15.336  306.300   4.9153  269.103   4.9797 37.19742 6.996964 
1 1 1   -2  -15   16 f  262.033   4.8001  394.088   14.395  393.545   14.531  422.667  105.426  261.844   4.8490  247.474   38.473 14.37009 38.77774 
1 1 1   -2  -15   17 o  162.290   2.7726  150.897   5.1496  151.129   5.1650  112.177   66.678  162.415   2.7787  122.737   40.701 39.67828 40.79583 
1 1 1   -2  -15   18 o  161.419   1.1069  149.134   2.0448  118.995   67.768  149.161   2.0457  123.688   41.033  161.434   1.1073 -37.74586 41.04827 
1 1 1   -2  -15   19 o  134.630   1.6986  103.780   2.6171   0.0000   0.0000  103.780   2.6171  ?   ?   134.630   1.6986 0.000000 1.698563 
1 1 1   -2  -15   20 o   60.138   6.7149   21.166   4.5426  -6.8846   7.3995   38.132   5.7547   23.576   11.025   81.025   6.2544 -57.44853 12.67568 
1 1 1   -2  -14    1 o  591.729   12.520  2013.63   84.789  2023.02   87.682  1878.45  332.802  593.011   12.920  546.243   53.940 46.76752 55.46582 
1 1 1   -2  -14    2 o  360.767   4.8690  745.313   20.103  749.267   28.561  741.430   28.301  361.590   6.9017  359.696   6.8749 1.893951 9.741581 
1 1 1   -2  -14    3 o  524.565   7.8131  1577.47   46.905  1515.14   65.894  1641.50   66.782  513.599   11.211  534.639   10.914 -21.03955 15.64612 
1 1 1   -2  -14    4 o  196.672   1.3689  221.348   3.0811  203.600   3.9179  250.120   4.9883  188.618   1.8150  209.056   2.0849 -20.43794 2.764235 
1 1 1   -2  -14    5 o  276.413   3.4248  437.362   10.834  441.401   15.456  433.460   15.191  277.637   4.8643  275.129   4.8244 2.507141 6.850975 
1 1 1   -2  -14    6 o  278.770   3.2493  444.842   10.367  497.386   15.461  401.921   13.973  294.726   4.5836  264.936   4.6086 29.79041 6.499866 
1 1 1   -2  -14    7 o  526.369   8.0415  1588.82   48.442  1716.46   69.582  1468.77   67.482  546.572   11.124  505.498   11.665 41.07379 16.11834 
1 1 1   -2  -14    8 o  238.173   2.5576  324.677   6.9715  359.349   10.598  298.231   9.2559  250.537   3.6962  228.243   3.5434 22.29341 5.120360 
1 1 1   -2  -14    9 o  110.360   0.8991   69.696   1.1356   72.241   2.4867   69.025   1.2764  112.351   1.9339  109.828   1.0155 2.523743 2.184345 
1 1 1   -2  -14   10 o  481.154   9.9781  1329.82   54.945  1362.84  244.055  1328.06   56.393  467.510   46.219  480.785   10.249 -13.27432 47.34207 
1 1 1   -2  -14   11 f  382.109   8.2218  837.822   35.954  837.822   35.954   0.0000   0.0000  382.109   8.2218  ?   ?  0.000000 8.221810 
1 1 1   -2  -14   12 o  372.949   5.3852  796.958   22.985  836.748   32.874  758.901   32.150  381.908   7.5213  363.683   7.7244 18.22458 10.78131 
1 1 1   -2  -14   13 o  260.098   4.6366  387.546   13.802  387.498   98.756  387.547   13.939  250.280   35.471  260.096   4.6826 -9.815582 35.77834 
1 1 1   -2  -14   14 f  232.078   2.6707  308.339   7.0934  326.156   10.540  293.586   9.5904  238.632   3.8593  226.412   3.7012 12.21968 5.347250 
1 1 1   -2  -14   15 o  350.994   4.5742  706.163   18.374  778.789   26.709  640.908   25.317  368.315   6.3364  334.073   6.6219 34.24146 9.165097 
1 1 1   -2  -14   16 o  248.229   2.5030  352.827   7.1106  359.725   10.544  347.073   9.6295  250.547   3.6773  246.125   3.4186 4.421387 5.020934 
1 1 1   -2  -14   17 o  143.720   3.3216  118.374   5.4634  118.765   5.4820   61.265   66.242  143.956   3.3275  101.396   39.547 42.56091 39.68626 
1 1 1   -2  -14   18 o  190.427   2.6391  207.745   5.7516   0.0000   0.0000  207.745   5.7516  ?   ?   190.427   2.6391 0.000000 2.639144 
1 1 1   -2  -14   19 o  202.951   2.8750  236.072   6.6776  186.193   95.512  236.317   6.6940  143.787   48.723  203.056   2.8805 -59.26877 48.80851 
1 1 1   -2  -14   20 o   20.023   9.5080  -7.1098   5.8976  -8.0299   9.2294  -6.4748   7.6670   26.584   12.392   24.431   11.357 2.153152 16.80913 
1 1 1   -2  -14   21 o   69.305   6.7090   28.056   5.2547   34.510   7.7766   22.634   7.1283   76.343   9.0786   61.215   10.556 15.12775 13.92306 
1 1 1   -2  -13    1 o  184.904   0.6257  195.644   1.3241  198.574   2.2011  193.983   1.6576  186.281   1.0324  184.117   0.7867 2.164795 1.297979 
1 1 1   -2  -13    2 o   79.831   0.9165   36.469   0.8374   27.320   1.1854   45.582   1.1831   69.094   1.4991   89.249   1.1583 -20.15466 1.894422 
1 1 1   -2  -13    3 o  474.258   7.3071  1289.04   39.660  1222.60   55.602  1357.85   56.588  461.493   10.528  486.402   10.165 -24.90948 14.63442 
1 1 1   -2  -13    4 o   88.450   0.8298   44.769   0.8400   28.161   1.3090   56.397   1.0953   70.150   1.6304   99.275   0.9641 -29.12521 1.894121 
1 1 1   -2  -13    5 o  646.336   10.512  2397.57   77.754  2388.11  109.940  2407.04  109.982  644.094   14.915  646.656   14.861 -2.562378 21.05452 
1 1 1   -2  -13    6 o  165.712   0.6172  157.137   1.1706  148.170   1.7148  164.962   1.6019  160.913   0.9312  169.787   0.8244 -8.873383 1.243657 
1 1 1   -2  -13    7 o  274.395   3.2943  430.975   10.345  413.751   14.604  448.323   14.656  268.813   4.7470  279.824   4.5766 -11.01160 6.593919 
1 1 1   -2  -13    8 o  148.296   0.6335  125.844   1.0752  135.358   1.7284  119.839   1.3732  153.798   0.9819  144.714   0.8291 9.084457 1.285169 
1 1 1   -2  -13    9 o  378.951   5.5518  822.552   24.078  813.184   33.997  831.980   34.105  376.597   7.8881  380.931   7.8230 -4.333771 11.10950 
1 1 1   -2  -13   10 o  282.244   4.6747  456.190   15.100  434.146   94.534  456.767   15.296  269.312   31.252  282.420   4.7325 -13.10815 31.60864 
1 1 1   -2  -13   11 o  376.704   5.4927  812.934   23.680  726.336   33.112  903.586   33.879  355.838   8.1309  396.966   7.4572 -41.12741 11.03277 
1 1 1   -2  -13   12 o  179.974   1.1528  185.358   2.3745  202.361   70.205  185.338   2.3759  180.872   35.182  179.964   1.1535 0.9075775 35.20109 
1 1 1   -2  -13   13 o  285.237   4.8932  466.065   15.973  466.065   15.973   0.0000   0.0000  285.237   4.8932  ?   ?  0.000000 4.893220 
1 1 1   -2  -13   14 o   46.152   6.1278   12.426   3.1566 -17.0111   5.6199   25.993   3.8153   14.827   7.4508   67.169   4.9990 -52.34271 8.972440 
1 1 1   -2  -13   15 o  104.270   1.2226   62.219   1.4589  109.418   3.9726   54.861   1.5685  138.253   2.5108   97.909   1.3998 40.34368 2.874632 
1 1 1   -2  -13   16 o  256.227   3.7003  376.117   10.851   0.0000   0.0000  376.117   10.851  ?   ?   256.227   3.7003 0.000000 3.700256 
1 1 1   -2  -13   17 o  134.962   1.2152  104.247   1.8770  119.292   4.5287  101.126   2.0625  144.323   2.7419  132.923   1.3558 11.39944 3.058735 
1 1 1   -2  -13   18 o  213.193   3.7456  260.629   9.1388  260.212   9.1807  306.016   95.763  213.020   3.7658  203.660   42.462 9.360031 42.62843 
1 1 1   -2  -13   20 o   98.876   5.1622   56.411   5.8213   0.0000   0.0000   56.411   5.8213  ?   ?    98.876   5.1622 0.000000 5.162249 
1 1 1   -2  -13   21 o  100.185   4.4880   57.722   5.1458   93.665   7.9394   31.685   6.7573  127.471   5.4423   73.371   8.1869 54.09957 9.830742 
1 1 1   -2  -12    1 f  218.685   1.8282  273.692   4.5755  269.248   6.6966  277.582   6.2663  216.887   2.6979  220.222   2.4863 -3.335663 3.668807 
1 1 1   -2  -12    2 o  437.749   6.3082  1098.06   31.603  1005.18   43.959  1197.41   45.466  418.501   9.1781  456.837   8.6962 -38.33615 12.64364 
1 1 1   -2  -12    3 o  388.933   5.3828  866.419   23.960  911.563   34.317  823.485   33.467  398.757   7.5198  378.984   7.7161 19.77240 10.77430 
1 1 1   -2  -12    4 o  383.155   5.4460  840.820   23.881  845.210   33.856  836.473   33.690  383.982   7.7041  381.992   7.7063 1.990082 10.89683 
1 1 1   -2  -12    5 o  418.201   6.0524  1001.80   28.967  990.210   40.947  1013.41   40.985  415.558   8.6097  420.408   8.5185 -4.850250 12.11161 
1 1 1   -2  -12    6 o  172.242   0.5839  169.766   1.1510  159.764   1.7508  177.378   1.5274  167.090   0.9155  176.061   0.7580 -8.970871 1.188630 
1 1 1   -2  -12    7 o  195.503   0.9873  218.718   2.2091  227.326   4.6317  216.184   2.5134  199.305   2.0306  194.366   1.1299 4.938644 2.323797 
1 1 1   -2  -12    8 o  225.359   1.8453  290.640   4.7593  273.309   6.7197  308.085   6.7417  218.526   2.6869  232.015   2.5390 -13.48904 3.696733 
1 1 1   -2  -12    9 o  612.340   9.5013  2150.98   66.585  2138.69   92.590  2164.14   95.823  609.868   13.266  613.399   13.650 -3.531311 19.03419 
1 1 1   -2  -12   10 f  245.713   2.6119  345.554   7.3449  379.771   10.985  317.889   9.8775  257.563   3.7267  235.648   3.6626 21.91492 5.225199 
1 1 1   -2  -12   11 o  193.208   1.2278  213.620   2.7148  188.020   3.5294  250.708   4.2482  181.258   1.7014  209.304   1.7735 -28.04582 2.457680 
1 1 1   -2  -12   12 f  227.420   2.0843  296.003   5.4249  344.058   8.5059  263.053   7.0433  245.165   3.0316  214.374   2.8708 30.79100 4.175167 
1 1 1   -2  -12   13 o  159.231   0.7977  145.088   1.4537  215.384   3.6118  131.499   1.5880  193.999   1.6268  151.590   0.9154 42.40927 1.866627 
1 1 1   -2  -12   14 o  338.001   7.0142  655.223   27.133   0.0000   0.0000  655.223   27.133  ?   ?   338.001   7.0142 0.000000 7.014218 
1 1 1   -2  -12   15 o  148.700   0.9377  126.534   1.5957  118.842   3.2694  128.940   1.8283  144.097   1.9825  150.105   1.0643 -6.008484 2.250127 
1 1 1   -2  -12   16 o  160.574   0.9842  147.552   1.8086  207.081   4.9819  138.516   1.9410  190.199   2.2887  155.578   1.0901 34.62114 2.535058 
1 1 1   -2  -12   17 o  359.645   7.6343  744.200   31.422  740.914   31.946  841.946  174.222  358.812   7.7796  351.243   44.328 7.568939 45.00536 
1 1 1   -2  -12   18 o  150.333   3.8304  129.568   6.5901  129.037   6.6122  208.744   80.703  150.022   3.8512  169.965   41.783 -19.94292 41.96030 
1 1 1   -2  -12   19 o  118.600   4.1228   80.720   5.5960 -25.5737   87.240   81.160   5.6076   82.130   38.223  118.923   4.1201 -36.79313 38.44417 
1 1 1   -2  -12   20 o   46.319   10.605   13.045   5.5003   6.0427   9.4237   16.662   6.7738   38.529   14.947   52.259   11.626 -13.73093 18.93593 
1 1 1   -2  -12   21 o  112.870   3.7303   73.145   4.8187   67.563   8.1907   76.100   5.9590  107.882   6.6666  115.036   4.5263 -7.153946 8.057953 
1 1 1   -2  -12   22 o  103.679   3.7997   61.766   4.5086   73.556   6.3165   49.520   6.4376  112.990   4.8847   92.332   6.1269 20.65777 7.835779 
1 1 1   -2  -11    1 o  329.612   4.2164  622.247   15.905  589.911   22.215  656.256   22.783  320.781   6.0512  338.357   5.8835 -17.57523 8.439974 
1 1 1   -2  -11    2 o  350.771   4.7033  704.788   18.881  742.768   27.094  668.933   26.325  359.922   6.5776  341.549   6.7348 18.37360 9.413948 
1 1 1   -2  -11    3 o  213.990   1.7195  262.065   4.2112  267.205   6.3211  257.964   5.6468  216.063   2.5563  212.298   2.3241 3.764343 3.454900 
1 1 1   -2  -11    4 o   84.227   0.7973   40.596   0.7685   43.780   1.1368   37.915   1.0430   87.467   1.1357   81.397   1.1196 6.069580 1.594785 
1 1 1   -2  -11    5 o  397.701   5.6896  906.045   25.896  929.307   36.864  883.383   36.386  402.563   8.0016  392.479   8.1005 10.08313 11.38613 
1 1 1   -2  -11    6 o  220.956   1.7988  279.398   4.5488  273.247   6.4466  285.496   6.4193  218.500   2.5780  223.345   2.5114 -4.844879 3.599062 
1 1 1   -2  -11    7 o  101.292   0.7362   58.711   0.8535   57.366   1.3108   59.701   1.1244  100.124   1.1440  102.142   0.9619 -2.017738 1.494630 
1 1 1   -2  -11    8 o  243.231   3.3086  338.632   9.2100  338.632   9.2100   0.0000   0.0000  243.231   3.3086  ?   ?  0.000000 3.308575 
1 1 1   -2  -11    9 o  116.485   0.6826   77.645   0.9100   74.709   1.3326   80.211   1.2457  114.260   1.0191  118.393   0.9194 -4.132820 1.372520 
1 1 1   -2  -11   10 o  237.260   2.4604  322.171   6.6808  269.191   8.6925  398.631   10.443  216.857   3.5025  263.895   3.4576 -47.03789 4.921647 
1 1 1   -2  -11   11 o  222.816   2.0686  284.130   5.2750  319.686   8.0242  257.070   7.0001  236.330   2.9668  211.927   2.8861 24.40334 4.139036 
1 1 1   -2  -11   13 o  374.012   5.2483  801.304   22.465  886.052   32.489  723.666   31.096  393.108   7.2215  355.221   7.6492 37.88724 10.51950 
1 1 1   -2  -11   14 o   84.308   1.3804   40.677   1.3319   32.915   3.7543   41.794   1.4246   75.687   4.3526   85.458   1.4566 -9.771622 4.589851 
1 1 1   -2  -11   15 o  104.267   3.3994   62.245   4.0564   62.245   4.0564   0.0000   0.0000  104.267   3.3994  ?   ?  0.000000 3.399408 
1 1 1   -2  -11   16 o  138.019   1.2924  109.016   2.0414  148.736   4.7057   99.809   2.2656  161.191   2.5509  132.060   1.4991 29.13110 2.958746 
1 1 1   -2  -11   17 o  227.849   2.5543  297.224   6.6606  314.523   10.571  285.836   8.5774  234.303   3.9422  223.400   3.3549 10.90309 5.176513 
1 1 1   -2  -11   18 o  145.358   4.0553  121.124   6.7462  120.524   6.7718  200.023   77.644  144.995   4.0808  169.448   40.575 -24.45238 40.77990 
1 1 1   -2  -11   19 o   57.125   9.2683   19.383   5.8517   6.8363   91.133   19.435   5.8638   91.500   41.235   57.202   9.2747 34.29791 42.26532 
1 1 1   -2  -11   20 o  188.648   2.6963  203.937   5.8212  203.697   9.2071  204.096   7.5135  188.333   4.2717  188.631   3.4804 -0.2985382 5.510056 
1 1 1   -2  -11   21 o  189.125   2.6156  205.010   5.6612  191.544   8.4672  215.897   7.6131  182.600   4.0517  193.968   3.4295 -11.36824 5.308328 
1 1 1   -2  -11   22 o  154.968   3.1476  137.806   5.5824  112.010   8.9921  153.983   7.1209  139.282   5.6412  163.706   3.8008 -24.42439 6.802092 
1 1 1   -2  -10    1 o  149.745   0.5163  128.316   0.8848  138.497   1.3624  120.890   1.1636  155.570   0.7652  145.346   0.6995 10.22400 1.036746 
1 1 1   -2  -10    2 o   57.996   1.2172   19.249   0.8079   7.9403   1.5387   23.552   0.9492   37.053   3.6772   64.152   1.2929 -27.09887 3.897847 
1 1 1   -2  -10    3 f   67.841   1.2490   26.338   0.9697   18.660   24.200   26.351   0.9705   64.338   24.198   67.856   1.2497 -3.518471 24.23001 
1 1 1   -2  -10    4 o  224.634   2.6386  288.852   6.7833  293.486   65.577  288.802   6.8199  221.145   26.434  224.614   2.6530 -3.469711 26.56710 
1 1 1   -2  -10    5 o  158.978   0.7541  144.628   1.3721  126.628   41.885  144.647   1.3728  144.550   26.287  158.988   0.7545 -14.43814 26.29818 
1 1 1   -2  -10    6 o  324.869   5.4809  604.599   20.378  508.140  104.423  608.418   20.777  291.048   31.871  325.888   5.5709 -34.84030 32.35394 
1 1 1   -2  -10    7 o  229.082   2.9975  300.383   7.8586  327.431   72.665  300.063   7.9050  234.891   27.554  228.960   3.0168 5.931732 27.71910 
1 1 1   -2  -10    8 o  139.156   27.592  116.946   42.389  116.946   42.389   0.0000   0.0000  139.156   27.592  ?   ?  0.000000 27.59161 
1 1 1   -2  -10    9 o  130.390   0.5877   97.288   0.8770   94.136   1.1952  100.965   1.2908  128.260   0.8142  132.830   0.8491 -4.570282 1.176436 
1 1 1   -2  -10   10 o  648.930   10.638  2416.72   79.006  2548.70  112.592  2288.72  110.889  665.514   14.783  630.516   15.367 34.99823 21.32315 
1 1 1   -2  -10   11 o  920.323   19.158  4895.51  201.785  4895.51  201.785   0.0000   0.0000  920.323   19.158  ?   ?  0.000000 19.15799 
1 1 1   -2  -10   12 o  411.430   9.0999  971.169   42.848   0.0000   0.0000  971.169   42.848  ?   ?   411.430   9.0999 0.000000 9.099911 
1 1 1   -2  -10   13 o  314.395   5.6729  566.271   20.412  567.728   20.751  522.848  113.259  314.793   5.7600  294.366   34.260 20.42728 34.74072 
1 1 1   -2  -10   14 f  170.873   0.9081  167.081   1.7759  212.016   4.1516  157.017   1.9647  192.473   1.8847  165.646   1.0364 26.82712 2.150876 
1 1 1   -2  -10   15 o  311.279   3.8797  554.846   13.821  494.162   19.111  621.382   20.012  293.646   5.6868  329.315   5.3098 -35.66824 7.780321 
1 1 1   -2  -10   16 o  407.864   6.1523  953.881   28.718  976.276   41.067  932.449   40.174  412.198   8.7054  402.838   8.7140 9.360077 12.31741 
1 1 1   -2  -10   17 o  298.471   4.1262  510.363   14.095  520.512   20.678  501.556   19.263  301.229   5.9980  295.729   5.6915 5.499908 8.268585 
1 1 1   -2  -10   18 o  293.618   5.7352  494.870   19.272  495.328   19.496  475.282  127.539  293.743   5.7994  263.360   43.857 30.38330 44.23925 
1 1 1   -2  -10   19 o  215.499   3.0026  266.066   7.4053  192.663   88.943  266.578   7.4311  158.199   46.224  215.705   3.0102 -57.50592 46.32197 
1 1 1   -2  -10   20 f  154.960   2.1673  137.527   3.8435   91.087   6.8883  158.522   4.6316  125.898   4.7807  166.349   2.4328 -40.45078 5.364128 
1 1 1   -2  -10   21 o  106.826   4.3754   65.597   5.3492   41.188   9.6258   76.503   6.4342   83.207   10.331  115.302   4.8760 -32.09493 11.42357 
1 1 1   -2  -10   22 o   92.547   5.3383   49.567   5.6301   16.438   10.046   64.738   6.7981   51.458   15.659  105.742   5.6378 -54.28444 16.64260 
1 1 1   -2  -10   23 o  143.753   3.5663  118.767   5.8672   90.233   8.6970  142.600   7.9484  124.782   6.0901  157.336   4.4142 -32.55428 7.521581 
1 1 1   -2   -9    1 o  139.710   0.7259  111.696   1.1607   98.421   34.236  111.711   1.1614  126.882   24.463  139.720   0.7263 -12.83801 24.47426 
1 1 1   -2   -9    2 o  151.498   0.5420  131.338   0.9398  116.038   1.2901  148.632   1.3716  142.399   0.7916  161.163   0.7437 -18.76369 1.086161 
1 1 1   -2   -9    3 o  150.785   0.7884  130.108   1.3605  130.116   1.3613  123.189   39.514  150.790   0.7889  141.975   25.244 8.814606 25.25611 
1 1 1   -2   -9    4 o  186.933   0.7940  199.966   1.6987  199.992   1.6998  178.507   48.485  186.945   0.7945  171.493   25.478 15.45178 25.49073 
1 1 1   -2   -9    5 o  261.579   4.1553  391.935   12.439  391.935   12.439   0.0000   0.0000  261.579   4.1553  ?   ?  0.000000 4.155291 
1 1 1   -2   -9    6 o   41.547   2.0318   9.8794   0.9661   9.8471   0.9666   41.040   30.005   41.479   2.0362   84.127   27.274 -42.64786 27.34961 
1 1 1   -2   -9    7 o   89.139   1.0988   45.470   1.1209   45.470   1.1209   0.0000   0.0000   89.139   1.0988  ?   ?  0.000000 1.098790 
1 1 1   -2   -9    8 o  208.459   1.3905  248.679   3.3173  223.293   3.9714  307.276   6.0337  197.529   1.7568  231.708   2.2753 -34.17928 2.874619 
1 1 1   -2   -9    9 o  101.254   1.0191   58.668   1.1809  107.909   42.496   58.630   1.1814  133.288   28.707  101.221   1.0198 32.06718 28.72481 
1 1 1   -2   -9   11 o  324.221   5.4118  601.989   20.081  606.434   20.459  485.255  104.841  325.412   5.4937  285.481   32.678 39.93088 33.13608 
1 1 1   -2   -9   12 o  512.148   7.3195  1503.25   42.902  1509.47   60.790  1497.09   60.556  512.807   10.358  510.700   10.361 2.107666 14.65037 
1 1 1   -2   -9   13 o  555.420   8.3685  1769.47   53.195  1824.73   74.526  1712.08   75.952  563.418   11.558  545.617   12.163 17.80096 16.77889 
1 1 1   -2   -9   14 f  130.951   0.9106   98.129   1.3646   92.060   2.2747  101.542   1.7056  126.832   1.5671  133.207   1.1188 -6.374596 1.925517 
1 1 1   -2   -9   15 o  303.899   4.0786  528.872   14.185  490.663   19.921  568.175   20.204  292.592   5.9490  314.884   5.6065 -22.29178 8.174562 
1 1 1   -2   -9   16 o  353.650   4.8542  716.555   19.647  740.779   28.360  694.203   27.242  359.353   6.8959  347.879   6.8426 11.47375 9.714595 
1 1 1   -2   -9   17 o  151.449   1.1094  131.261   1.9229  143.601   7.8396  130.471   1.9835  158.321   4.3267  150.992   1.1479 7.328796 4.476381 
1 1 1   -2   -9   18 o  343.973   4.9608  678.438   19.529  696.199   28.596  662.916   26.734  348.055   7.1789  339.693   6.8767 8.361389 9.941071 
1 1 1   -2   -9   19 o  218.359   2.8927  273.119   7.2289  250.184   11.267  289.168   9.4245  208.814   4.7145  224.613   3.6663 -15.79997 5.972311 
1 1 1   -2   -9   20 o  209.196   2.7772  250.762   6.6490  249.155   11.826  251.505   8.0403  208.217   4.9626  209.441   3.3544 -1.223938 5.989902 
1 1 1   -2   -9   21 o  123.492   3.5516   87.522   5.0194   71.256   9.4633   93.890   5.9210  110.617   7.5198  127.849   4.0467 -17.23239 8.539528 
1 1 1   -2   -9   22 o  125.868   3.6217   90.998   5.2171   58.219   10.087  102.969   6.0957   99.348   8.9685  133.839   3.9797 -34.49117 9.811776 
1 1 1   -2   -9   23 o  166.448   3.0945  159.064   5.8948   99.684   7.2759  272.502   10.056  131.452   4.8364  217.606   4.0381 -86.15425 6.300538 
1 1 1   -2   -8    1 o  243.942   2.4637  340.615   6.8781  336.374   9.7221  344.865   9.7321  242.383   3.5048  245.425   3.4649 -3.041687 4.928369 
1 1 1   -2   -8    2 o  294.290   5.3985  496.285   18.182  496.285   18.182   0.0000   0.0000  294.290   5.3985  ?   ?  0.000000 5.398519 
1 1 1   -2   -8    3 o  213.589   1.4448  261.080   3.5317  261.080   3.5317   0.0000   0.0000  213.589   1.4448  ?   ?  0.000000 1.444785 
1 1 1   -2   -8    4 o  259.906   2.3739  386.670   7.0610  366.151   9.7512  409.291   10.238  252.873   3.3694  267.357   3.3461 -14.48354 4.748604 
1 1 1   -2   -8    5 o  511.775   11.914  1512.04   69.778  1512.04   69.778   0.0000   0.0000  511.775   11.914  ?   ?  0.000000 11.91361 
1 1 1   -2   -8    6 o  376.840   6.8593  814.983   29.583  693.964  134.067  821.177   30.330  333.891   35.635  378.245   7.0066 -44.35455 36.31772 
1 1 1   -2   -8    7 o  316.512   4.0358  573.759   14.619  624.069   21.279  528.787   20.119  329.959   5.6350  303.714   5.7881 26.24576 8.078108 
1 1 1   -2   -8    8 o   48.608   21.029  -2.3104   21.492   0.0000   0.0000  -2.3104   21.492  ?   ?    48.608   21.029 0.000000 21.02940 
1 1 1   -2   -8   10 o  287.964   5.0535  474.873   16.654  487.498  100.246  474.514   16.889  286.217   31.104  287.852   5.1267 -1.635437 31.52403 
1 1 1   -2   -8   11 o  549.999   8.1180  1734.14   51.098  1705.69   72.104  1762.85   72.425  544.957   11.561  554.036   11.422 -9.079163 16.25202 
1 1 1   -2   -8   12 o  148.804   0.6969  126.708   1.1867  139.023   1.7753  116.759   1.5957  155.867   0.9952  142.842   0.9761 13.02470 1.393995 
1 1 1   -2   -8   13 o  238.436   2.3475  325.378   6.4058  283.055   8.5815  378.636   9.6266  222.368   3.3720  257.189   3.2706 -34.82103 4.697587 
1 1 1   -2   -8   14 o  468.959   7.0326  1260.82   37.744  1159.42   52.619  1368.30   54.171  449.234   10.235  488.124   9.6970 -38.89041 14.09888 
1 1 1   -2   -8   15 o  467.933   7.1280  1255.77   38.173  1250.18   54.093  1261.31   53.876  466.357   10.135  468.447   10.049 -2.089661 14.27264 
1 1 1   -2   -8   16 o  265.090   3.3213  402.347   10.076  373.210   14.758  427.789   13.791  255.217   5.0528  273.284   4.4093 -18.06757 6.706158 
1 1 1   -2   -8   17 o  146.382   4.5733  122.772   7.6615  122.883   7.7028  112.554   74.073  146.447   4.5959  132.863   42.829 13.58400 43.07533 
1 1 1   -2   -8   18 o  406.774   8.7926  952.542   40.932  1069.40  201.970  947.537   41.800  400.753   44.803  405.645   9.0039 -4.892548 45.69887 
1 1 1   -2   -8   19 o   93.654   4.3067   50.294   4.6160   41.610   10.075   52.601   5.1932   84.087   10.713   95.757   4.7387 -11.67004 11.71390 
1 1 1   -2   -8   20 o  245.939   3.4461  346.789   9.6997  294.620   15.161  382.938   12.621  226.273   5.8546  258.306   4.2692 -32.03246 7.245875 
1 1 1   -2   -8   21 o   80.152   5.5829   37.199   5.0892   76.169   11.165   26.978   5.7178  114.101   8.6132   67.832   7.4903 46.26858 11.41458 
1 1 1   -2   -8   22 o  142.135   2.8980  115.889   4.7141  103.690   8.6602  121.026   5.6197  133.984   5.6478  145.186   3.3821 -11.20174 6.583034 
1 1 1   -2   -8   23 o  228.653   4.7710  301.610   12.485   0.0000   0.0000  301.610   12.485  ?   ?   228.653   4.7710 0.000000 4.771047 
1 1 1   -2   -8   24 o   69.543   14.446   31.100   11.122   31.100   11.122   0.0000   0.0000   69.543   14.446  ?   ?  0.000000 14.44645 
1 1 1   -2   -7    1 o  441.012   6.2481  1114.43   31.535  1116.90   44.579  1111.96   44.616  441.204   8.8287  440.225   8.8555 0.9791260 12.50464 
1 1 1   -2   -7    2 o  236.717   1.9570  320.691   5.3017  297.604   7.1672  348.587   7.8786  228.021   2.7465  246.780   2.7896 -18.75877 3.914706 
1 1 1   -2   -7    3 f  149.217   0.6987  127.412   1.1932  127.412   1.1932   0.0000   0.0000  149.217   0.6987  ?   ?  0.000000 0.6986820 
1 1 1   -2   -7    4 o  125.229   0.5425   89.740   0.7774   81.067   1.0811   99.030   1.1188  119.023   0.7936  131.551   0.7431 -12.52752 1.087252 
1 1 1   -2   -7    5 o  290.297   4.3711  482.722   14.522  393.244   83.314  485.525   14.748  255.012   29.066  291.134   4.4262 -36.12280 29.40150 
1 1 1   -2   -7    6 o  413.784   6.2839  982.128   29.758  1075.70   42.847  894.935   41.360  432.579   8.6547  394.453   9.1620 38.12604 12.60340 
1 1 1   -2   -7    7 o  215.025   2.7391  264.701   6.7405  304.695   66.103  264.281   6.7759  224.560   26.214  214.854   2.7556 9.705948 26.35889 
1 1 1   -2   -7    8 o  250.482   3.8361  359.315   10.997  358.872   11.100  382.758   80.766  250.326   3.8746  251.610   28.554 -1.284256 28.81549 
1 1 1   -2   -7    9 o  193.847   0.6949  215.027   1.5417  208.979   1.8381  229.375   2.8310  191.100   0.8405  200.205   1.2356 -9.104767 1.494329 
1 1 1   -2   -7   10 o  226.636   3.0287  294.013   7.8557  327.909   71.986  293.605   7.9029  234.877   27.288  226.478   3.0490 8.399139 27.45831 
1 1 1   -2   -7   11 o  314.448   4.0232  566.082   14.478  588.608   20.547  543.867   20.405  320.569   5.6005  308.135   5.7862 12.43423 8.052695 
1 1 1   -2   -7   12 f  364.372   5.1920  760.321   21.651  667.660   29.804  863.858   31.505  341.294   7.6305  388.259   7.0903 -46.96536 10.41616 
1 1 1   -2   -7   13 o   95.165   1.0048   51.825   1.0944   40.043   1.5719   62.907   1.5245   83.649   1.6420  104.846   1.2705 -21.19720 2.076147 
1 1 1   -2   -7   14 o  279.776   3.5528  448.117   11.376  426.075   16.066  470.277   16.110  272.739   5.1472  286.550   4.9123 -13.81067 7.115078 
1 1 1   -2   -7   15 o  295.244   3.9053  499.138   13.196  495.484   19.114  502.465   18.240  294.052   5.6798  296.137   5.3818 -2.085449 7.824525 
1 1 1   -2   -7   16 o  333.005   4.6867  635.266   17.862  663.029   25.909  610.118   24.658  340.010   6.6582  326.167   6.6057 13.84277 9.379027 
1 1 1   -2   -7   17 o  251.434   4.7546  362.253   13.682  362.102   13.767  374.347  123.223  251.380   4.7852  237.476   47.003 13.90349 47.24578 
1 1 1   -2   -7   18 o   85.162   5.5707   41.774   5.3995   7.0837   61.113   42.047   5.4207   83.214   35.727   85.440   5.5742 -2.225960 36.15928 
1 1 1   -2   -7   19 o  212.095   2.4004  257.565   5.8265  216.618   12.115  269.885   6.6455  194.266   5.4492  217.092   2.6747 -22.82632 6.070247 
1 1 1   -2   -7   20 o  235.021   2.8641  316.471   7.7037  216.217   12.442  378.808   9.8106  193.913   5.6062  257.070   3.3346 -63.15759 6.523010 
1 1 1   -2   -7   21 o   81.419   6.8920   38.605   6.3617   74.820   13.908   29.023   7.1539  112.346   10.957   70.001   9.1486 42.34508 14.27405 
1 1 1   -2   -7   22 o  213.493   3.3323  261.690   8.1420  206.874   13.283  294.685   10.305  189.066   6.1386  226.392   3.9773 -37.32597 7.314487 
1 1 1   -2   -7   23 o   68.304   17.102   30.645   13.338   30.942   13.424   7.5640  118.260   68.621   17.143   80.656   39.340 -12.03499 42.91294 
1 1 1   -2   -7   24 f  130.003   6.0455   98.341   8.9946   23.440   71.800   99.535   9.0660   71.803   33.819  130.786   6.0570 -58.98322 34.35669 
1 1 1   -2   -6    1 o  701.855   16.016  2838.22  128.646  3055.92  511.218  2823.50  132.923  690.019   65.522  699.856   16.596 -9.836548 67.59122 
1 1 1   -2   -6    2 o  293.068   3.3753  491.638   11.321  482.255   15.916  501.247   16.107  290.210   4.7920  295.871   4.7567 -5.660919 6.751969 
1 1 1   -2   -6    3 o  181.660   0.5037  188.837   1.0473  186.606   1.4830  191.057   1.4792  180.582   0.7176  182.723   0.7074 -2.141129 1.007599 
1 1 1   -2   -6    4 o  196.515   0.7147  220.987   1.6073  220.987   1.6073   0.0000   0.0000  196.515   0.7147  ?   ?  0.000000 0.7146820 
1 1 1   -2   -6    5 o   55.526   0.9705   17.643   0.6167   10.094   0.8331   26.797   0.9173   41.997   1.7332   68.430   1.1713 -26.43289 2.091892 
1 1 1   -2   -6    6 o  150.496   23.942  136.526   39.856   0.0000   0.0000  136.526   39.856  ?   ?   150.496   23.942 0.000000 23.94250 
1 1 1   -2   -6    7 o  235.765   2.2779  318.178   6.1462  303.481   8.5017  334.270   8.8958  230.218   3.2268  241.614   3.2171 -11.39679 4.556538 
1 1 1   -2   -6    8 o  538.245   8.0131  1664.73   49.361  1673.05   69.829  1656.42   69.784  538.466   11.331  535.765   11.381 2.701050 16.06009 
1 1 1   -2   -6    9 o  149.934   0.8319  128.642   1.4274  128.630   1.4281  141.226   44.636  149.926   0.8323  152.236   26.587 -2.309662 26.59989 
1 1 1   -2   -6   10 o  116.858   0.9449   78.146   1.2637   59.976   32.509   78.173   1.2646   99.298   27.608  116.879   0.9454 -17.58052 27.62398 
1 1 1   -2   -6   11 o  138.373   0.6978  109.566   1.1050   88.090   1.5730  130.490   1.5526  124.071   1.1078  151.008   0.8984 -26.93706 1.426276 
1 1 1   -2   -6   12 o  465.169   8.8699  1241.22   47.220   0.0000   0.0000  1241.22   47.220  ?   ?   465.169   8.8699 0.000000 8.869869 
1 1 1   -2   -6   13 o  495.845   9.4941  1410.86   53.876   0.0000   0.0000  1410.86   53.876  ?   ?   495.845   9.4941 0.000000 9.494093 
1 1 1   -2   -6   14 o  435.986   6.4627  1089.34   32.246  1042.92   45.330  1136.90   45.881  426.254   9.2923  445.087   9.0073 -18.83282 12.94130 
1 1 1   -2   -6   15 o  124.675   1.1843   88.951   1.6898   93.037   4.1380   88.134   1.8512  127.488   2.8361  124.100   1.3034 3.387741 3.121268 
1 1 1   -2   -6   16 o  458.740   10.467  1211.04   54.953   0.0000   0.0000  1211.04   54.953  ?   ?   458.740   10.467 0.000000 10.46711 
1 1 1   -2   -6   17 o  311.919   4.2178  557.348   15.057  213.623   97.773  565.697   15.238  178.132   47.203  314.245   4.2371 -136.1136 47.39247 
1 1 1   -2   -6   18 o   92.763   5.4117   49.515   5.7202   42.788   11.671   51.643   6.5625   85.134   12.338   94.673   6.0891 -9.538864 13.75895 
1 1 1   -2   -6   19 o   72.395   7.4062   30.465   6.0498   25.728   11.640   32.218   7.0813   64.981   15.804   74.296   8.4802 -9.314583 17.93559 
1 1 1   -2   -6   20 o   16.071   8.0895 -20.9450   6.7692 -12.6295   12.581 -24.3331   8.0307   30.258   14.222   17.627   8.8647 12.63131 16.75844 
1 1 1   -2   -6   21 o  280.903   5.5251  454.623   17.762   0.0000   0.0000  454.623   17.762  ?   ?   280.903   5.5251 0.000000 5.525085 
1 1 1   -2   -6   22 o  133.087   3.6173  101.766   5.5096  103.650   11.762  101.236   6.2360  133.136   7.7533  132.663   4.1073 0.4730988 8.774064 
1 1 1   -2   -6   23 f  165.992   3.2320  158.315   6.1397  170.149   14.335  155.656   6.7945  170.640   7.3402  164.509   3.6089 6.131165 8.179386 
1 1 1   -2   -6   24 o   31.528   12.815   3.2531   7.2423   25.976   11.988  -9.8059   9.0882   62.205   16.550   24.810   11.788 37.39482 20.31878 
1 1 1   -2   -5    1 o  114.053   0.4599   74.436   0.6003   83.170   0.9345   68.300   0.7833  120.559   0.6773  109.251   0.6265 11.30804 0.9226598 
1 1 1   -2   -5    2 o  181.580   0.4870  188.672   1.0120  195.162   1.4730  182.870   1.3928  184.676   0.6969  178.766   0.6808 5.910294 0.9742529 
1 1 1   -2   -5    3 o  303.828   3.8492  528.438   13.384  426.363   17.895  658.053   20.165  272.846   5.7307  338.993   5.1976 -66.14764 7.736636 
1 1 1   -2   -5    4 o  317.271   4.1499  576.309   15.068  598.689   21.502  554.709   21.123  323.291   5.8114  311.183   5.9312 12.10754 8.303690 
1 1 1   -2   -5    5 o   95.848   0.7885   52.571   0.8650   52.571   0.8650   0.0000   0.0000   95.848   0.7885  ?   ?  0.000000 0.7885362 
1 1 1   -2   -5    6 o  445.086   6.1282  1135.53   31.216  1134.29   44.154  1136.77   44.138  444.460   8.6804  444.949   8.6677 -0.4887390 12.26698 
1 1 1   -2   -5    7 o   93.444   0.6607   49.967   0.7065   49.743   0.9565   50.236   1.0481   93.234   0.8965   93.694   0.9774 -0.4600372 1.326286 
1 1 1   -2   -5    8 o  185.282   0.5393  196.446   1.1436  191.517   1.6058  201.518   1.6290  182.941   0.7670  187.657   0.7585 -4.715454 1.078707 
1 1 1   -2   -5    9 o  179.075   0.8269  183.510   1.6947  183.522   1.6953  166.607   63.251  179.081   0.8272  161.599   35.197 17.48207 35.20651 
1 1 1   -2   -5   10 o  211.042   2.0031  254.915   4.8380  237.337   60.811  255.027   4.8533  198.280   27.542  211.089   2.0090 -12.80869 27.61491 
1 1 1   -2   -5   11 o  186.459   0.6889  198.949   1.4702  190.551   2.5157  203.305   1.8117  182.477   1.2046  188.488   0.8399 -6.010727 1.468514 
1 1 1   -2   -5   12 o  421.109   6.1595  1016.06   29.685  1007.12   41.986  1024.99   41.976  418.978   8.7562  422.687   8.6773 -3.709229 12.32747 
1 1 1   -2   -5   13 o  243.561   2.4537  339.522   6.8395  360.270   10.050  321.620   9.3348  250.867   3.5004  237.030   3.4411 13.83652 4.908564 
1 1 1   -2   -5   14 o   74.620   2.8675   31.871   2.4488   23.625   3.4757   40.000   3.4508   64.051   4.7758   83.588   3.6073 -19.53726 5.985066 
1 1 1   -2   -5   15 o  526.763   7.5462  1591.80   45.492  1454.63   63.270  1738.61   65.457  502.850   10.994  549.902   10.401 -47.05191 15.13452 
1 1 1   -2   -5   16 o  164.632   4.6458  155.273   8.7534  155.307   8.7990  152.066   86.093  164.649   4.6695  152.799   45.694 11.84979 45.93221 
1 1 1   -2   -5   17 o  417.046   48.029  1147.87  225.051  1147.87  225.051   0.0000   0.0000  417.046   48.029  ?   ?  0.000000 48.02938 
1 1 1   -2   -5   18 o  255.722   3.6075  374.575   10.558  485.649   18.334  319.469   12.914  290.985   5.5054  236.074   4.7798 54.91103 7.290800 
1 1 1   -2   -5   19 f  178.886   3.2294  183.307   6.6115  361.022   16.025  146.849   7.2581  250.786   5.5833  160.070   3.9620 90.71605 6.846196 
1 1 1   -2   -5   20 o   92.908   7.0101   50.030   7.3988 -19.3365   16.366   67.850   8.2949   33.196   15.786  108.323   6.7242 -75.12697 17.15801 
1 1 1   -2   -5   21 o  107.711   6.3069   67.207   7.7405  150.195   19.569   51.815   8.4279  159.593   10.777   94.180   7.8920 65.41301 13.35787 
1 1 1   -2   -5   22 o   91.596   13.151   51.517   13.391   50.949   13.470   99.596  123.895   91.001   13.328   97.806   45.529 -6.804565 47.43980 
1 1 1   -2   -5   23 o   20.453   10.066 -16.4352   8.2939   0.6080   51.636 -16.8865   8.4030   63.209   29.414   20.492   10.094 42.71749 31.09759 
1 1 1   -2   -5   24 o   84.709   7.3258   42.493   7.0321   4.7122   11.231   66.857   9.0189   37.964   15.749  106.324   7.4590 -68.35956 17.42575 
1 1 1   -2   -4    1 o  441.486   8.0038  1116.91   40.440  1116.91   40.440   0.0000   0.0000  441.486   8.0038  ?   ?  0.000000 8.003755 
1 1 1   -2   -4    2 o  666.403   10.447  2547.49   79.674  2102.97  109.576  3046.13  116.053  604.509   15.839  728.012   13.929 -123.5031 21.09216 
1 1 1   -2   -4    3 o  595.480   11.929  2035.98   81.298  2059.67   84.291  1719.97  307.852  598.871   12.298  529.794   51.421 69.07758 52.87133 
1 1 1   -2   -4    4 o  776.247   12.078  3461.42  107.300  3420.95  151.477  3502.18  152.014  770.167   17.186  779.307   17.044 -9.139893 24.20429 
1 1 1   -2   -4    5 o   85.312   0.6360   41.648   0.6210   41.165   0.8774   42.134   0.8791   84.816   0.9039   85.807   0.8952 -0.9916687 1.272157 
1 1 1   -2   -4    6 o  636.945   14.491  2340.77  105.633  2340.77  105.633   0.0000   0.0000  636.945   14.491  ?   ?  0.000000 14.49108 
1 1 1   -2   -4    7 o  284.111   3.4089  462.173   11.084  464.000   15.704  460.359   15.647  284.586   4.8215  283.467   4.8231 1.118988 6.819818 
1 1 1   -2   -4    8 o  380.000   5.3408  827.847   23.227  836.405   32.831  819.272   32.865  381.608   7.5174  377.663   7.6037 3.944702 10.69243 
1 1 1   -2   -4    9 o  147.950   0.6110  125.260   1.0345  117.461   1.4880  132.557   1.4393  143.268   0.9075  152.197   0.8263 -8.928970 1.227358 
1 1 1   -2   -4   10 o  477.161   6.9718  1306.62   38.072  1293.81   53.804  1319.46   53.880  474.122   9.9157  478.821   9.8324 -4.698883 13.96413 
1 1 1   -2   -4   11 o  547.864   8.1350  1722.68   51.007  1672.94   72.908  1770.36   71.385  539.009   11.819  554.645   11.246 -15.63623 16.31437 
1 1 1   -2   -4   12 o  465.431   6.4844  1241.56   34.540  1152.49   48.133  1336.10   49.593  448.038   9.3871  482.478   8.9815 -34.43979 12.99172 
1 1 1   -2   -4   13 o  279.963   4.7517  448.860   15.225  448.860   15.225   0.0000   0.0000  279.963   4.7517  ?   ?  0.000000 4.751654 
1 1 1   -2   -4   14 o  418.396   6.2231  1003.15   29.798  1063.13   42.684  946.121   41.618  430.434   8.6648  406.019   8.9565 24.41547 12.46187 
1 1 1   -2   -4   15 o  558.623   8.9121  1792.06   56.977  1954.44   83.051  1647.69   78.312  582.394   12.460  534.638   12.799 47.75531 17.86259 
1 1 1   -2   -4   16 o  214.085   3.7992  262.474   9.3085  304.315   94.149  262.061   9.3543  219.103   38.975  213.916   3.8210 5.187225 39.16178 
1 1 1   -2   -4   17 o   30.448   11.372   4.0317   5.3262   37.382   10.425  -7.7483   6.1959   79.624   11.797   20.501   9.7382 59.12267 15.29729 
1 1 1   -2   -4   18 o   74.535   6.7375   32.163   5.6850  150.453   18.304   19.535   5.9808  161.207   9.9703   57.491   9.4161 103.7164 13.71383 
1 1 1   -2   -4   19 o   76.161   8.1984   33.801   7.0333   48.487   17.335   30.907   7.6951   89.196   17.607   72.555   9.4951 16.64069 20.00418 
1 1 1   -2   -4   20 o  134.346   4.5883  103.607   7.0547   67.883   18.804  109.459   7.6106  105.845   16.024  138.066   4.8165 -32.22076 16.73252 
1 1 1   -2   -4   21 o  144.425   4.4061  119.897   7.2827  102.020   19.406  122.827   7.8570  130.330   13.192  146.135   4.6979 -15.80408 14.00357 
1 1 1   -2   -4   22 o   32.337   14.363  -2.3957   10.633  -2.2038   56.550  -2.4027   10.826   66.931   31.021   32.633   14.493 34.29839 34.23954 
1 1 1   -2   -4   23 o   67.278   10.571   27.751   7.8706 -22.0762   12.279   62.496   10.254   25.254   12.393  102.379   8.8381 -77.12521 15.22143 
1 1 1   -2   -4   24 o  103.080   6.3342   62.392   7.4363  124.801   14.538   40.276   8.6541  144.301   8.8457   81.405   9.4658 62.89562 12.95564 
1 1 1   -2   -4   25 o  117.920   7.5308   83.090   10.110 -15.5181   70.268   85.174   10.216   57.042   28.297  119.406   7.5144 -62.36362 29.27737 
1 1 1   -2   -3    1 o  800.469   17.040  3689.85  156.107   0.0000   0.0000  3689.85  156.107  ?   ?   800.469   17.040 0.000000 17.04043 
1 1 1   -2   -3    2 o  306.043   3.6126  536.116   12.653  520.141   17.750  552.620   18.042  301.404   5.1459  310.674   5.0744 -9.270447 7.227031 
1 1 1   -2   -3    3 o  136.681   0.4338  106.901   0.6785  110.703   0.9895  103.527   0.9322  139.089   0.6216  134.506   0.6056 4.583115 0.8678444 
1 1 1   -2   -3    4 o  283.735   3.3351  460.801   10.830  478.071   15.521  444.417   15.118  288.964   4.6934  278.605   4.7413 10.35794 6.671397 
1 1 1   -2   -3    5 o   95.031   0.5630   51.678   0.6123   59.631   0.9364   45.739   0.8092  102.081   0.8016   89.404   0.7909 12.67728 1.126073 
1 1 1   -2   -3    6 o  174.270   0.6872  173.788   1.3705   0.0000   0.0000  173.788   1.3705  ?   ?   174.270   0.6872 0.000000 0.6871570 
1 1 1   -2   -3    7 o   92.060   29.747   49.604   35.717   0.0000   0.0000   49.604   35.717  ?   ?    92.060   29.747 0.000000 29.74743 
1 1 1   -2   -3    8 o  465.178   9.7653  1245.77   51.988  1246.43   53.331  1233.12  233.130  465.228   10.017  432.129   47.948 33.09940 48.98319 
1 1 1   -2   -3    9 o  263.020   3.4222  396.214   10.301  285.159   90.448  397.674   10.369  208.974   39.261  263.503   3.4383 -54.52859 39.41079 
1 1 1   -2   -3   10 o  162.384   0.6436  150.892   1.1961  159.145   1.7469  143.607   1.6412  166.763   0.9153  158.413   0.9053 8.349838 1.287348 
1 1 1   -2   -3   11 o  380.339   5.6396  829.099   24.548  897.262   35.291  765.201   34.169  395.375   7.7993  365.066   8.1782 30.30920 11.30097 
1 1 1   -2   -3   12 o  142.698   0.9164  116.524   1.4966  130.508   2.9386  111.627   1.7390  151.011   1.7003  139.666   1.0880 11.34509 2.018595 
1 1 1   -2   -3   13 o  294.771   5.2680  497.725   17.772   0.0000   0.0000  497.725   17.772  ?   ?   294.771   5.2680 0.000000 5.267966 
1 1 1   -2   -3   14 o  438.764   6.5873  1103.47   33.078  1145.10   47.173  1063.21   46.394  446.601   9.2295  430.307   9.4208 16.29346 13.18845 
1 1 1   -2   -3   15 o  396.241   8.8572  901.711   40.166  893.466   40.885  1129.80  215.043  394.392   9.0581  423.067   45.110 -28.67447 46.00999 
1 1 1   -2   -3   16 o  329.893   4.8595  623.599   18.347  667.604   26.695  584.207   25.257  341.106   6.8382  319.081   6.9165 22.02582 9.726233 
1 1 1   -2   -3   17 o   82.812   7.8485   39.759   7.3496 -33.1105   13.639   69.580   8.7248   24.948   12.391  109.865   6.9751 -84.91776 14.21934 
1 1 1   -2   -3   18 f  424.730   6.5119  1035.99   31.653  1254.84   48.618  874.967   41.703  466.646   9.1035  389.588   9.3532 77.05798 13.05208 
1 1 1   -2   -3   19 o  348.778   5.4993  698.381   21.951  789.692   33.715  631.198   28.920  370.215   7.9575  331.076   7.6326 39.13983 11.02626 
1 1 1   -2   -3   20 o  152.084   4.9389  132.860   8.5964   61.814   17.805  154.457   9.8164  100.858   15.956  163.942   5.2320 -63.08371 16.79165 
1 1 1   -2   -3   21 f   92.120   17.389   53.496   17.661   53.760   17.892   43.451  110.299   92.262   17.586   95.328   43.875 -3.065804 47.26853 
1 1 1   -2   -3   22 o  113.390   7.2937   75.285   9.4148   62.334   18.730   79.663   10.891   98.150   17.307  116.296   8.2359 -18.14519 19.16670 
1 1 1   -2   -3   23 o  ?   ?  -42.1081   9.5418  -9.2019   14.372 -68.0436   12.760   33.252   15.488  ?   ?  0.000000 15.48838 
1 1 1   -2   -3   24 o  132.464   6.9736  103.674   10.535   71.875   80.775  104.224   10.625   73.791   35.084  132.790   7.0166 -58.99943 35.77832 
1 1 1   -2   -3   25 o   29.060   13.637  -7.6641   11.491 -19.1069   70.234  -7.3494   11.648   54.924   27.414   29.437   13.787 25.48670 30.68614 
1 1 1   -2   -2    1 o  361.303   4.6944  747.347   19.411  765.936   27.647  729.275   27.260  365.681   6.6060  356.818   6.6754 8.862427 9.391546 
1 1 1   -2   -2    2 o   94.954   0.4625   51.593   0.5026   57.435   0.7535   46.909   0.6747  100.185   0.6572   90.540   0.6512 9.644722 0.9251280 
1 1 1   -2   -2    3 o  467.787   6.7647  1253.49   36.216  1281.08   51.378  1226.24   51.057  472.666   9.4978  462.423   9.6476 10.24268 13.53825 
1 1 1   -2   -2    4 o  175.666   0.4723  176.582   0.9494  190.195   1.4581  166.562   1.2510  182.311   0.6989  170.609   0.6407 11.70190 0.9480993 
1 1 1   -2   -2    5 o  169.995   0.4923  165.364   0.9577  168.721   1.4035  162.440   1.3101  171.710   0.7142  168.484   0.6794 3.226242 0.9857427 
1 1 1   -2   -2    6 o  520.792   7.9436  1555.53   47.346  1370.67   66.474  1745.86   67.450  488.181   11.898  551.228   10.692 -63.04648 15.99625 
1 1 1   -2   -2    7 o  354.557   4.9810  720.188   20.212  766.234   29.060  677.043   28.130  365.515   6.9469  343.560   7.1542 21.95468 9.972079 
1 1 1   -2   -2    8 o  270.966   37.981  464.605  114.546   0.0000   0.0000  464.605  114.546  ?   ?   270.966   37.981 0.000000 37.98079 
1 1 1   -2   -2    9 f   70.865   2.5329   28.751   2.0543   20.068   29.740   28.793   2.0592   68.754   26.586   70.917   2.5372 -2.162971 26.70682 
1 1 1   -2   -2   11 o  225.810   2.3294  291.867   6.0198  305.010   8.9586  281.048   8.1283  230.800   3.3916  221.556   3.2057 9.243973 4.666830 
1 1 1   -2   -2   12 o  497.083   7.7890  1417.79   44.311  1448.88   62.878  1387.12   62.454  501.837   10.948  490.983   11.115 10.85367 15.60116 
1 1 1   -2   -2   13 o  569.974   9.0365  1865.11   58.946  1885.15   83.529  1845.23   83.196  572.098   12.758  565.983   12.844 6.114685 18.10318 
1 1 1   -2   -2   14 o  616.027   13.216  2187.21   93.172  2196.38   96.321  2053.85  367.356  617.174   13.637  559.430   58.231 57.74426 59.80666 
1 1 1   -2   -2   15 o  222.752   3.4074  284.091   8.6864  224.055   87.546  284.687   8.7295  186.795   41.975  222.985   3.4207 -36.19041 42.11421 
1 1 1   -2   -2   16 o  230.377   3.3259  303.908   8.7689  275.859   15.113  318.146   10.767  219.319   6.0209  235.677   3.9918 -16.35742 7.224008 
1 1 1   -2   -2   17 o  112.096   5.5695   72.069   7.1450  105.340   15.900   63.651   7.9979  134.747   10.391  105.082   6.6852 29.66496 12.35572 
1 1 1   -2   -2   18 o  216.690   4.2865  269.137   10.630  317.843   21.570  253.512   12.217  234.992   8.0203  210.235   5.0775 24.75652 9.492451 
1 1 1   -2   -2   19 o  227.358   4.3156  296.436   11.229  307.165   20.285  291.695   13.484  230.894   7.6765  225.418   5.2267 5.475815 9.286943 
1 1 1   -2   -2   20 o  163.831   9.5424  156.435   17.814  159.644   18.082   50.304  103.985  165.495   9.5878  103.644   45.521 61.85036 46.51971 
1 1 1   -2   -2   21 o   36.156   15.137   2.3469   10.512 -22.3690   67.590   2.9595   10.641   69.852   32.873   36.877   15.316 32.97460 36.26613 
1 1 1   -2   -2   22 o   57.921   16.111   21.863   11.069 -19.0998   65.190   23.079   11.232   64.675   30.960   59.468   16.106 5.207314 34.89904 
1 1 1   -2   -2   23 o   97.124   10.058   57.419   11.018 -22.9161   71.046   59.399   11.153   61.160   29.971   98.833   9.9975 -37.67305 31.59492 
1 1 1   -2   -2   24 o   38.158   15.433   6.6421   10.447   51.354   76.242   5.7866   10.546   67.709   32.685   37.456   15.371 30.25307 36.11921 
1 1 1   -2   -2   25 o   42.337   16.211   11.443   10.982   48.699   76.229   10.653   11.097   60.702   29.996   41.587   16.196 19.11517 34.08949 
1 1 1   -2   -1    1 o  383.762   7.1364  843.709   31.343  750.076  140.648  848.601   32.151  355.582   35.016  384.863   7.2995 -29.28110 35.76877 
1 1 1   -2   -1    2 o  510.886   7.6075  1495.50   44.480  1540.95   63.153  1450.75   62.658  518.266   10.647  502.839   10.888 15.42691 15.22887 
1 1 1   -2   -1    3 o  474.877   6.6212  1291.74   35.984  1374.65   51.561  1213.01   50.244  489.646   9.2011  459.924   9.5455 29.72223 13.25808 
1 1 1   -2   -1    4 o  435.517   6.7386  1086.60   33.587  1147.85   48.552  1030.39   46.512  447.375   9.4828  423.858   9.5883 23.51764 13.48557 
1 1 1   -2   -1    5 o  514.514   11.375  1520.44   66.983  1520.44   66.983   0.0000   0.0000  514.514   11.375  ?   ?  0.000000 11.37547 
1 1 1   -2   -1    6 o  199.830   1.1923  228.514   2.7269  240.017   4.4528  221.612   3.4493  204.790   1.8999  196.786   1.5316 8.003922 2.440335 
1 1 1   -2   -1    7 o  197.270   0.6897  222.689   1.5572  236.381   2.4177  212.982   2.0356  203.241   1.0394  192.921   0.9220 10.32028 1.389398 
1 1 1   -2   -1    8 o  300.474   4.9981  517.471   17.187  449.527  115.154  519.019   17.382  265.484   39.069  300.919   5.0472 -35.43524 39.39331 
1 1 1   -2   -1    9 o   19.990   9.1514  -3.2878   4.7113   0.0000   0.0000  -3.2878   4.7113  ?   ?    19.990   9.1514 0.000000 9.151377 
1 1 1   -2   -1   10 o  158.614   0.9402  143.973   1.7068  186.349   3.8656  133.712   1.9023  180.434   1.8720  152.855   1.0874 27.57893 2.164882 
1 1 1   -2   -1   11 f   82.060   2.2142   38.544   2.0794   39.366   2.5662   36.971   3.5482   82.925   2.7041   80.344   3.8589 2.580811 4.711967 
1 1 1   -2   -1   12 o  177.835   1.6383  180.992   3.3343  156.437   4.3099  217.600   5.2625  165.322   2.2779  194.979   2.3583 -29.65620 3.278800 
1 1 1   -2   -1   13 o  224.499   2.4203  288.474   6.2185  309.919   11.064  278.572   7.5184  232.637   4.1556  220.598   2.9780 12.03873 5.112506 
1 1 1   -2   -1   14 o  129.901   1.2431   96.565   1.8481  118.055   9.0245   95.625   1.8881  143.538   5.4936  129.266   1.2762 14.27193 5.639883 
1 1 1   -2   -1   15 o   94.860   3.3987   51.523   3.6898   17.855   11.440   55.432   3.8981   55.240   16.688   98.392   3.4618 -43.15145 17.04290 
1 1 1   -2   -1   16 o  240.420   3.5987  331.042   9.9019  334.660   17.726  329.400   11.938  241.505   6.4135  239.776   4.3504 1.729218 7.749794 
1 1 1   -2   -1   17 o  124.761   3.7839   89.172   5.4027   36.826   13.726   98.768   5.8771   78.078   15.902  131.297   3.9112 -53.21985 16.37560 
1 1 1   -2   -1   18 o  317.626   5.1030  578.792   18.550  564.343   29.990  587.747   23.608  312.954   8.3732  319.828   6.4498 -6.873230 10.56931 
1 1 1   -2   -1   19 o   55.281   14.165   18.608   9.0020 -37.6259   20.223   32.504   10.053   32.752   16.037   73.711   12.354 -40.95980 20.24391 
1 1 1   -2   -1   20 o   86.614   9.1956   44.061   8.9758   35.469   68.381   44.212   9.0541   89.196   38.030   86.748   9.2631 2.448303 39.14156 
1 1 1   -2   -1   21 o   71.147   12.060   30.908   9.4692 -17.5119   68.567   31.849   9.5608   70.121   33.033   72.276   11.978 -2.155060 35.13777 
1 1 1   -2   -1   22 o   64.503   13.138   26.361   9.3694   1.8932   60.828   26.956   9.4825   65.924   31.073   65.236   13.155 0.6878662 33.74340 
1 1 1   -2   -1   23 o   51.836   15.793   18.144   10.214  -8.8212   63.328   18.864   10.349   59.595   29.006   52.766   15.857 6.829422 33.05779 
1 1 1   -2   -1   24 f   81.094   9.1592   40.441   8.3516   9.9042   67.162   40.921   8.4169   58.549   28.782   81.569   9.1756 -23.02033 30.20935 
1 1 1   -2   -1   25 o   54.064   26.917   17.318   65.932   18.251   70.390   10.642  188.270   54.384   27.191   55.992   29.011 -1.608009 39.76138 
1 1 1   -2    0    1 o  183.749   0.6301  193.206   1.3250  221.865   49.169  193.185   1.3255  194.525   22.501  183.739   0.6303 10.78641 22.51030 
1 1 1   -2    0    2 o  344.079   4.8590  677.833   19.134  721.151   27.660  638.082   26.497  354.809   6.8117  333.742   6.9371 21.06674 9.722252 
1 1 1   -2    0    3 o  293.117   5.0980  491.952   17.102   0.0000   0.0000  491.952   17.102  ?   ?   293.117   5.0980 0.000000 5.098015 
1 1 1   -2    0    4 o  102.226   0.6423   59.799   0.7515   72.984   1.1133   48.762   1.0185  112.934   0.8613   92.311   0.9641 20.62330 1.292831 
1 1 1   -2    0    5 o  409.706   6.0645  961.601   28.436  977.627   40.326  945.753   40.103  412.880   8.5342  406.084   8.6290 6.796234 12.13643 
1 1 1   -2    0    6 o  383.080   5.2244  840.631   22.905  915.401   33.128  772.156   31.703  399.559   7.2447  366.936   7.5494 32.62329 10.46321 
1 1 1   -2    0    7 o  390.162   8.1854  874.064   36.550  870.908   37.268  953.551  187.032  389.428   8.3620  388.777   42.741 0.6510315 43.55166 
1 1 1   -2    0    8 o  232.932   2.5981  310.621   6.9259  230.491   80.982  311.211   6.9514  188.362   38.856  233.153   2.6051 -44.79077 38.94312 
1 1 1   -2    0    9 f  162.086   0.6558  150.341   1.2165  163.865   1.8708  140.433   1.6012  169.216   0.9660  156.652   0.8931 12.56384 1.315616 
1 1 1   -2    0   10 o  122.390   1.1283   85.724   1.5804   0.0000   0.0000   85.724   1.5804  ?   ?   122.390   1.1283 0.000000 1.128310 
1 1 1   -2    0   11 o  246.609   2.8557  348.180   8.0598  375.003   12.254  327.728   10.700  255.858   4.1849  239.204   3.9086 16.65390 5.726266 
1 1 1   -2    0   12 o  232.289   2.4747  308.859   6.5788  335.736   10.724  292.638   8.3307  242.130   3.8698  226.082   3.2197 16.04811 5.034074 
1 1 1   -2    0   13 o  493.806   10.925  1403.01   61.744  1398.91   63.280  1484.31  281.884  493.012   11.215  478.246   52.357 14.76547 53.54477 
1 1 1   -2    0   14 o  675.724   14.337  2638.49  110.872  2958.54  465.105  2619.20  114.163  658.901   62.423  673.026   14.822 -14.12512 64.15841 
1 1 1   -2    0   15 o  483.210   7.6227  1340.57   42.154  1344.02   59.777  1337.16   59.455  483.017   10.814  481.792   10.783 1.224457 15.27101 
1 1 1   -2    0   16 o  115.149   5.1692   76.021   6.8122   79.779   14.137   74.884   7.7743  117.121   10.664  114.093   5.9747 3.028046 12.22351 
1 1 1   -2    0   17 o  153.091   4.6557  134.370   8.1571  123.540   17.639  137.316   9.2000  145.826   10.643  154.724   5.1955 -8.898376 11.84309 
1 1 1   -2    0   18 o   70.004   13.021   29.435   10.048   57.242   26.648   24.826   10.849   95.191   24.360   63.835   15.089 31.35602 28.65407 
1 1 1   -2    0   19 o  166.015   6.5274  158.669   12.402  165.478  106.751  158.575   12.486  141.751   51.250  165.959   6.5741 -24.20798 51.66973 
1 1 1   -2    0   20 o  ?   ?  -59.6245   12.611  -9.7895   85.727 -60.7269   12.750   82.147   38.115  ?   ?  0.000000 38.11546 
1 1 1   -2    0   21 o   50.206   17.121   15.202   11.795 -60.4036   94.774   16.392   11.887   70.625   34.611   51.626   17.188 18.99910 38.64425 
1 1 1   -2    0   22 o  111.051   9.3766   74.094   11.806   66.728   90.985   74.220   11.906   79.008   37.468  111.103   9.4536 -32.09539 38.64211 
1 1 1   -2    0   23 o   34.849   15.762  -2.3317   13.456   4.1595   85.630  -2.4961   13.626   62.297   30.960   34.950   15.830 27.34687 34.77212 
1 1 1   -2    0   24 o   60.456   31.306   57.802  211.642   0.0000   0.0000   57.802  211.642  ?   ?    60.456   31.306 0.000000 31.30597 
1 1 1   -2    0   25 o   51.083   26.563 -146.6135  220.908   0.0000   0.0000 -146.6135  220.908  ?   ?    51.083   26.563 0.000000 26.56306 
1 1 1   -2    1    1 o  609.652   9.0844  2130.92   63.383  2140.67   89.681  2121.19   89.595  610.461   12.836  607.668   12.883 2.793457 18.18642 
1 1 1   -2    1    2 o  258.412   2.9494  382.195   8.7225  398.859   12.512  366.439   12.166  263.959   4.1418  253.003   4.2018 10.95630 5.900002 
1 1 1   -2    1    3 o  296.473   3.6916  503.138   12.526  416.117   16.760  613.250   18.852  269.564   5.4325  327.262   5.0335 -57.69839 7.406008 
1 1 1   -2    1    4 o  687.493   11.042  2713.76   86.881  2526.96  121.516  2909.12  124.268  662.173   16.035  710.714   15.278 -48.54120 22.14790 
1 1 1   -2    1    5 o  185.692   0.6606  197.315   1.4038  234.962   2.9059  185.854   1.6033  202.630   1.2531  180.218   0.7774 22.41212 1.474627 
1 1 1   -2    1    6 o   92.590   0.8368   49.058   0.8867   56.331   1.2905   42.553   1.2204   99.215   1.1365   86.231   1.2366 12.98425 1.679554 
1 1 1   -2    1    7 o  127.608   1.1107   93.187   1.6220  128.389   54.785   93.156   1.6227  142.499   34.057  127.587   1.1113 14.91211 34.07527 
1 1 1   -2    1    8 o  238.497   2.3831  325.629   6.5045  298.963   8.9847  354.997   9.4290  228.469   3.4362  248.969   3.3092 -20.50024 4.770567 
1 1 1   -2    1    9 o  150.145   0.9781  129.011   1.6808  147.178   3.8288  124.675   1.8706  160.343   2.0865  147.598   1.1074 12.74483 2.362166 
1 1 1   -2    1   10 o  251.435   3.0180  362.033   8.6845  426.714   13.972  321.311   11.086  272.849   4.4744  236.797   4.0908 36.05235 6.062607 
1 1 1   -2    1   11 o  140.404   2.1680  112.839   3.4837   0.0000   0.0000  112.839   3.4837  ?   ?   140.404   2.1680 0.000000 2.168003 
1 1 1   -2    1   12 o  162.935   3.6507  152.021   6.8076  152.219   6.8227  107.400  102.219  163.041   3.6565  136.013   50.001 27.02820 50.13411 
1 1 1   -2    1   13 o   20.610   9.8273  -8.5316   6.4326   40.474   51.283  -9.3150   6.4839   92.901   35.161   20.276   9.7216 72.62447 36.47991 
1 1 1   -2    1   14 o  423.232   6.3251  1027.14   30.637  1128.59   44.436  935.218   42.297  443.219   8.7604  403.390   9.1620 39.82864 12.67618 
1 1 1   -2    1   15 o  140.660   3.2128  113.290   5.1719  150.055   12.833  106.161   5.6512  161.686   6.9350  136.149   3.6268 25.53703 7.826152 
1 1 1   -2    1   16 o   77.976   10.067   35.644   8.7738   33.157   72.665   35.681   8.8384   97.445   40.211   78.004   10.140 19.44083 41.46968 
1 1 1   -2    1   17 o  227.921   5.2121  298.057   13.596  339.949  122.129  297.531   13.681  215.169   50.468  227.716   5.2495 -12.54666 50.74033 
1 1 1   -2    1   18 f  121.846   61.102 -346.1247  368.133   0.0000   0.0000 -346.1247  368.133  ?   ?   121.846   61.102 0.000000 61.10241 
1 1 1   -2    1   19 o  163.419   6.6412  153.909   12.421 -21.5204  107.402  156.287   12.505   90.682   42.272  164.678   6.6350 -73.99603 42.78956 
1 1 1   -2    1   20 o   59.520   16.645   22.288   11.781   42.423   90.540   21.942   11.882   92.277   41.383   59.080   16.785 33.19634 44.65758 
1 1 1   -2    1   21 f   50.986   17.262   16.133   11.988  138.107  103.141   14.462   12.070  100.876   44.772   49.129   17.292 51.74730 47.99561 
1 1 1   -2    1   22 o  ?   ?  -61.8406   13.099   28.317   79.943 -64.3278   13.278   68.867   33.298  ?   ?  0.000000 33.29848 
1 1 1   -2    1   23 o   97.050   11.461   59.938   12.483   0.0000   0.0000   59.938   12.483  ?   ?    97.050   11.461 0.000000 11.46051 
1 1 1   -2    1   24 o   96.503   10.365   59.412   11.268 -21.8068   83.999   60.900   11.371   51.827   26.351   97.756   10.320 -45.92898 28.29994 
1 1 1   -2    1   25 o   51.858   17.552   22.886   12.394 -37.1071   95.379   23.917   12.500   46.525   23.937   52.940   17.626 -6.415222 29.72678 
1 1 1   -2    2    1 o  318.941   5.4477  582.507   19.885   0.0000   0.0000  582.507   19.885  ?   ?   318.941   5.4477 0.000000 5.447669 
1 1 1   -2    2    2 o  251.273   2.6698  361.358   7.6775  413.976   11.509  319.167   10.306  268.922   3.7395  236.127   3.8136 32.79538 5.341086 
1 1 1   -2    2    3 o   70.715   0.8500   28.615   0.6879   21.641   0.9893   35.144   0.9572   61.496   1.4057   78.368   1.0673 -16.87215 1.764994 
1 1 1   -2    2    4 o  431.487   6.0709  1066.60   29.979  994.023   41.743  1143.91   43.083  416.290   8.7617  446.615   8.4290 -30.32437 12.15790 
1 1 1   -2    2    5 o  116.788   0.6678   78.050   0.8925   68.057   1.1158   95.804   1.4872  109.055   0.8940  129.389   1.0043 -20.33418 1.344609 
1 1 1   -2    2    6 o  122.467   0.7370   85.826   1.0330   97.015   1.3882   71.946   1.5462  130.204   0.9316  112.125   1.2049 18.07958 1.523082 
1 1 1   -2    2    7 o  320.643   4.1876  589.006   15.367  578.372   21.750  599.605   21.714  317.542   5.9848  323.333   5.8681 -5.791168 8.381681 
1 1 1   -2    2    8 o  487.319   7.3960  1365.43   41.249  1352.98   58.287  1377.93   58.382  483.911   10.525  488.388   10.445 -4.477142 14.82804 
1 1 1   -2    2    9 o  366.896   4.8367  772.036   20.309  840.967   29.820  712.407   27.736  382.500   6.8121  352.035   6.8842 30.46539 9.684941 
1 1 1   -2    2   10 o  135.220   1.9221  104.660   2.9745  107.929   5.3260  103.177   3.5858  137.273   3.3901  134.250   2.3339 3.023300 4.115822 
1 1 1   -2    2   11 o  104.021   2.2430   61.937   2.6703   69.582   6.5019   60.386   2.9287  110.181   5.1563  102.707   2.4916 7.473671 5.726711 
1 1 1   -2    2   12 o  132.997   1.7596  101.234   2.6782  105.971   63.475  101.225   2.6806  129.592   39.344  132.992   1.7612 -3.399063 39.38375 
1 1 1   -2    2   13 o  447.078   6.3284  1146.15   32.380  1209.84   46.997  1088.59   44.675  458.855   8.9495  435.251   8.9687 23.60315 12.67009 
1 1 1   -2    2   14 o   85.592   5.2985   42.149   5.1647   43.020   60.620   42.143   5.1835   97.745   37.912   85.584   5.3185 12.16135 38.28330 
1 1 1   -2    2   16 o  324.841   48.304  737.537  174.112  737.537  174.112   0.0000   0.0000  324.841   48.304  ?   ?  0.000000 48.30405 
1 1 1   -2    2   17 o  155.517   73.891  165.654  357.143   0.0000   0.0000  165.654  357.143  ?   ?   155.517   73.891 0.000000 73.89059 
1 1 1   -2    2   18 o   34.181   15.327  -5.0075   12.416   11.610   98.196  -5.2775   12.516   96.048   43.084   34.170   15.351 61.87820 45.73743 
1 1 1   -2    2   19 o   42.518   16.943   6.3609   12.393 -62.6211  101.532   7.4041   12.486   80.240   38.471   43.577   17.119 36.66284 42.10812 
1 1 1   -2    2   20 o   76.499   13.517   36.113   11.401   51.950  100.362   35.906   11.475   91.807   42.105   76.220   13.657 15.58636 44.26472 
1 1 1   -2    2   21 o   26.140   12.731 -19.3636   12.258   18.720   97.927 -19.9698   12.355   74.895   36.364   26.077   12.719 48.81796 38.52439 
1 1 1   -2    2   22 o  ?   ?  -51.8103   12.142   71.203   82.745 -54.5175   12.275   71.141   34.268  ?   ?  0.000000 34.26796 
1 1 1   -2    2   23 o   54.980   17.248   22.798   12.080 -61.4346   78.755   24.827   12.225   50.355   25.594   57.354   17.234 -6.998817 30.85541 
1 1 1   -2    2   24 o   49.530   15.751   18.809   10.044  -1.9376   85.965   19.097   10.114   50.083   25.572   49.860   15.800 0.2237740 30.05942 
1 1 1   -2    3    2 o  369.590   7.9168  783.000   33.486  783.000   33.486   0.0000   0.0000  369.590   7.9168  ?   ?  0.000000 7.916761 
1 1 1   -2    3    3 o   76.337   0.8624   33.347   0.7534   41.243   1.0384   24.570   1.0948   84.895   1.0688   65.525   1.4599 19.37000 1.809322 
1 1 1   -2    3    4 o  155.385   0.5316  138.162   0.9453  143.468   1.4730  134.447   1.2326  158.339   0.8129  153.281   0.7026 5.058289 1.074474 
1 1 1   -2    3    5 o   52.319   6.7692   15.958   3.9582   16.558   3.9891 -22.2834   31.846   53.322   6.6838   51.421   23.633 1.900620 24.55990 
1 1 1   -2    3    6 o   60.107   1.3878   20.676   0.9546   21.963   4.2046   20.606   0.9802   61.590   6.0429   60.005   1.4274 1.585598 6.209225 
1 1 1   -2    3    7 o  130.535   0.8508   97.510   1.2710   85.448   3.0148  100.117   1.4017  122.176   2.1561  132.268   0.9260 -10.09224 2.346559 
1 1 1   -2    3    8 o  134.056   1.0109  102.845   1.5509  135.536   5.6073  100.137   1.6138  153.825   3.1851  132.279   1.0660 21.54634 3.358782 
1 1 1   -2    3    9 o  213.022   2.3564  259.804   5.7447  241.030   10.068  268.866   6.9950  205.054   4.2904  216.680   2.8208 -11.62581 5.134604 
1 1 1   -2    3   10 o   13.921   6.9642 -12.9235   4.6488  -4.3730   8.9850 -16.0492   5.4324   28.837   12.976   14.704   7.3802 14.13373 14.92807 
1 1 1   -2    3   11 o   72.783   30.581   8.3611   43.155   12.092   44.896 -36.9579  156.479   75.580   31.431  116.542   53.117 -40.96198 61.72013 
1 1 1   -2    3   12 o  175.858   1.5161  176.990   3.0513  148.453   71.381  177.042   3.0540  151.550   40.414  175.884   1.5172 -24.33385 40.44281 
1 1 1   -2    3   13 o   54.043   8.7924   17.214   5.2511   10.217   50.304   17.291   5.2799   78.637   33.028   54.162   8.8217 24.47495 34.18560 
1 1 1   -2    3   14 o   88.998   4.7779   45.522   4.8487   65.294   65.643   45.413   4.8620  108.809   40.058   88.890   4.7971 19.91970 40.34426 
1 1 1   -2    3   15 o  177.651   3.0329  180.733   6.1663   92.427   84.910  181.201   6.1826  122.810   45.495  177.881   3.0370 -55.07124 45.59584 
1 1 1   -2    3   16 o  145.766   4.7854  121.873   7.9831   27.675   96.143  122.527   8.0108  102.814   44.479  146.156   4.7892 -43.34216 44.73614 
1 1 1   -2    3   17 o   55.824   15.773   18.905   10.523 -68.7347   89.888   20.123   10.595   78.140   37.110   57.465   15.676 20.67544 40.28518 
1 1 1   -2    3   18 o  131.227   7.1651   99.650   10.720   83.477  103.769   99.825   10.778  112.642   47.380  131.336   7.1979 -18.69386 47.92352 
1 1 1   -2    3   19 f   92.529   9.0590   50.340   9.4700  143.238  102.508   49.540   9.5107  121.745   48.658   91.752   9.1805 29.99288 49.51678 
1 1 1   -2    3   20 o   31.673   14.496  -6.2773   11.812 -21.2022   90.920  -6.0211   11.913   73.675   35.596   31.977   14.606 41.69842 38.47624 
1 1 1   -2    3   21 o   85.171   11.810   45.305   11.202   89.172   89.145   44.602   11.292   79.845   37.630   84.365   12.036 -4.520348 39.50763 
1 1 1   -2    3   22 o  121.342   5.5991   86.347   7.7755   61.979   90.642   86.528   7.8043   64.448   31.999  121.461   5.6143 -57.01283 32.48766 
1 1 1   -2    3   23 o  ?   ?  -95.5552   11.993   60.109   79.429 -99.1869   12.132   56.939   28.529  ?   ?  0.000000 28.52875 
1 1 1   -2    3   24 o   27.979   13.100  -4.2569   10.499 -24.4170   86.357  -3.9545   10.577   45.681   23.477   28.234   13.196 17.44714 26.93197 
1 1 1   -2    4    1 o  364.465   5.1626  760.717   21.534  767.384   30.579  754.158   30.329  365.914   7.3022  362.746   7.3056 3.167236 10.32928 
1 1 1   -2    4    2 o  424.293   6.0640  1031.41   29.446  1102.28   42.291  964.715   41.023  438.381   8.4294  410.078   8.7410 28.30298 12.14332 
1 1 1   -2    4    3 o  279.266   2.9648  446.431   9.4757  435.460   13.475  457.163   13.328  275.763   4.2696  282.558   4.1215 -6.795441 5.934343 
1 1 1   -2    4    4 o  136.054   1.0732  105.929   1.6710  105.948   1.6718   87.939   52.161  136.066   1.0736  119.308   35.542 16.75837 35.55814 
1 1 1   -2    4    5 o  149.504   0.8354  127.906   1.4293  142.688   60.260  127.897   1.4297  149.599   35.695  149.499   0.8356 0.9974670E-01 35.70440 
1 1 1   -2    4    6 o  144.639   0.9425  119.720   1.5602   98.942   55.755  119.736   1.5608  123.634   36.727  144.648   0.9428 -21.01396 36.73873 
1 1 1   -2    4    7 o  136.196   1.0936  106.157   1.7045  138.211   59.750  106.131   1.7052  143.927   36.284  136.180   1.0941 7.747116 36.30042 
1 1 1   -2    4    8 o  114.774   2.9279   75.446   3.8459   77.319   58.592   75.438   3.8542  110.002   38.134  114.767   2.9344 -4.765556 38.24671 
1 1 1   -2    4    9 o   70.313   6.7500   28.661   5.3649   8.7713   51.466   28.880   5.3943   77.487   33.014   70.581   6.7608 6.906036 33.69893 
1 1 1   -2    4   10 o  152.233   63.680  125.626  185.820   0.0000   0.0000  125.626  185.820  ?   ?   152.233   63.680 0.000000 63.67984 
1 1 1   -2    4   11 o   84.233   4.3793   40.758   4.2071   61.067   56.889   40.646   4.2187  104.474   37.457   84.116   4.3975 20.35873 37.71469 
1 1 1   -2    4   12 o  141.908   2.7294  115.284   4.4327  106.731   69.550  115.319   4.4417  130.006   41.459  141.929   2.7345 -11.92337 41.54861 
1 1 1   -2    4   13 o  468.966   52.942  1486.46  279.172  1486.46  279.172   0.0000   0.0000  468.966   52.942  ?   ?  0.000000 52.94223 
1 1 1   -2    4   14 o  101.352   5.8377   59.128   6.7426   39.398   76.263   59.283   6.7692  101.463   41.452  101.484   5.8531 -0.2181244E-01 41.86277 
1 1 1   -2    4   15 o   86.264   9.7224   43.500   9.4311   37.678   87.633   43.568   9.4862  103.289   43.498   86.323   9.7745 16.96659 44.58296 
1 1 1   -2    4   16 o   74.590   13.507   33.467   11.105   41.121   94.985   33.361   11.182  104.370   44.668   74.441   13.628 29.92996 46.70070 
1 1 1   -2    4   17 o  160.388   7.6624  148.481   14.065   15.088  109.727  150.709   14.182   99.527   45.013  161.586   7.6688 -62.05865 45.66164 
1 1 1   -2    4   18 o   82.308   14.245   41.285   12.933   62.602  108.041   40.976   13.026  104.449   46.117   81.933   14.418 22.51610 48.31793 
1 1 1   -2    4   19 o  153.877   6.0071  136.836   10.579  105.217  106.662  137.150   10.631  104.532   46.002  154.047   6.0302 -49.51527 46.39596 
1 1 1   -2    4   20 o   86.134   10.112   44.858   9.7786   50.678  101.907   44.804   9.8239   80.509   38.585   86.054   10.172 -5.544647 39.90294 
1 1 1   -2    4   21 o   64.904   32.716   9.5427  112.885   0.0000   0.0000   9.5427  112.885  ?   ?    64.904   32.716 0.000000 32.71596 
1 1 1   -2    4   22 o   57.375   13.303   22.641   8.5651  -6.2864   83.612   22.948   8.6104   53.804   27.243   57.777   13.298 -3.973091 30.31488 
1 1 1   -2    4   23 f   19.063   9.5988 -25.3303   9.5779   21.930   77.846 -26.0567   9.6512   49.818   25.334   18.996   9.5743 30.82188 27.08240 
1 1 1   -2    4   24 o   37.071   14.359   10.194   8.6874 -12.9298   87.095   10.426   8.7309   42.828   22.075   37.339   14.414 5.489201 26.36458 
1 1 1   -2    5    1 o   78.069   1.1054   34.877   0.9876   45.504   32.387   34.867   0.9881   88.534   28.297   78.058   1.1061 10.47671 28.31886 
1 1 1   -2    5    2 o  225.723   35.592  313.736   88.899  313.736   88.899   0.0000   0.0000  225.723   35.592  ?   ?  0.000000 35.59235 
1 1 1   -2    5    3 f   72.413   1.5385   30.009   1.2750   33.648   37.471   30.005   1.2757   82.376   30.275   72.407   1.5395 9.968132 30.31371 
1 1 1   -2    5    4 o  228.197   3.3222  298.188   8.6764  358.662   94.723  297.676   8.7130  238.943   35.736  228.000   3.3391 10.94254 35.89185 
1 1 1   -2    5    5 o  127.346   1.0987   92.807   1.6013  146.960   59.068   92.767   1.6019  150.593   34.947  127.318   1.0994 23.27485 34.96436 
1 1 1   -2    5    6 o   57.655   7.0831   19.397   4.5754  -5.2256   46.045   19.642   4.5981   68.490   30.180   58.026   7.0703 10.46450 30.99696 
1 1 1   -2    5    7 o  314.277   45.500  693.492  158.889  693.492  158.889   0.0000   0.0000  314.277   45.500  ?   ?  0.000000 45.49964 
1 1 1   -2    5    8 o  113.982   3.8685   74.448   5.0464   36.854   63.500   74.687   5.0624   93.898   38.025  114.164   3.8746 -20.26653 38.22154 
1 1 1   -2    5    9 o  121.182   57.263 -100.7846  208.944   0.0000   0.0000 -100.7846  208.944  ?   ?   121.182   57.263 0.000000 57.26318 
1 1 1   -2    5   10 o  139.986   1.9345  112.161   3.0992  145.452   78.234  112.109   3.1016  148.242   43.363  139.953   1.9364 8.289200 43.40592 
1 1 1   -2    5   11 o  116.164   3.3484   77.269   4.4515  118.285   75.772   77.127   4.4592  135.755   43.271  116.057   3.3573 19.69807 43.40133 
1 1 1   -2    5   12 f   18.723   9.2633 -16.8666   7.3462   19.652   64.818 -17.3418   7.3938   90.361   37.688   18.647   9.2377 71.71332 38.80358 
1 1 1   -2    5   13 o   70.713   9.9498   29.368   7.8294   86.025   83.028   28.860   7.8644  121.388   44.984   70.059   10.100 51.32875 46.10369 
1 1 1   -2    5   14 o   84.260   8.5892   41.313   8.1669   44.656   88.878   41.285   8.2016  106.438   44.240   84.225   8.6305 22.21310 45.07432 
1 1 1   -2    5   15 o   29.768   13.938 -11.5001   11.888 -33.8699   96.430 -11.1549   11.980   88.298   40.777   30.097   14.059 58.20130 43.13256 
1 1 1   -2    5   16 o   91.793   12.430   50.080   12.722 -31.2986  112.163   51.140   12.805   92.690   43.205   92.794   12.365 -0.1036987 44.93966 
1 1 1   -2    5   17 o  142.587   9.3119  118.583   15.112   13.875  124.625  120.146   15.224  100.085   46.268  143.525   9.3190 -43.43967 47.19721 
1 1 1   -2    5   18 o   61.500   17.555   23.869   12.965  -6.0457  114.997   24.255   13.049   88.979   42.175   61.963   17.584 27.01541 45.69398 
1 1 1   -2    5   19 o   52.471   16.665   17.372   11.247   19.564   98.728   17.344   11.321   81.068   38.612   52.451   16.726 28.61715 42.07934 
1 1 1   -2    5   21 o   31.155   14.570  -6.9436   12.925  -6.4491   91.298  -6.9538   13.057   57.233   28.919   31.312   14.644 25.92096 32.41539 
1 1 1   -2    5   22 o  ?   ?  -52.6245   12.510 -44.6465   78.175 -52.8341   12.674   47.158   24.103  ?   ?  0.000000 24.10339 
1 1 1   -2    5   23 o   39.468   14.405   11.760   8.4624   7.1715   87.542   11.804   8.5022   45.347   23.310   39.518   14.437 5.828129 27.41833 
1 1 1   -2    5   24 f   71.176   9.7736   34.603   7.7511  -7.6175   92.501   34.902   7.7785   39.593   20.509   71.498   9.7611 -31.90480 22.71318 
1 1 1   -2    6    1 o  311.181   5.7167  555.054   20.359   0.0000   0.0000  555.054   20.359  ?   ?   311.181   5.7167 0.000000 5.716689 
1 1 1   -2    6    2 o  195.961   1.6381  219.775   3.6737  176.882   70.342  219.893   3.6788  165.924   37.877  196.014   1.6399 -30.08917 37.91243 
1 1 1   -2    6    3 o   33.600   10.855   6.3202   4.7560   13.427   38.115   6.2078   4.7934   71.231   29.226   33.427   10.905 37.80391 31.19386 
1 1 1   -2    6    4 o  154.747   1.1615  137.044   2.0569  135.878   68.898  137.045   2.0579  142.141   40.430  154.747   1.1620 -12.60564 40.44682 
1 1 1   -2    6    5 o  176.637   2.7858  178.674   5.6315  179.874   80.081  178.668   5.6455  160.331   42.830  176.633   2.7927 -16.30217 42.92112 
1 1 1   -2    6    6 o  174.752   3.5188  174.977   7.0375  167.720   88.754  175.023   7.0597  151.661   46.617  174.774   3.5295 -23.11333 46.75058 
1 1 1   -2    6    7 o  194.262   3.3512  216.181   7.4506  121.781   98.750  216.721   7.4719  133.786   49.150  194.505   3.3566 -60.71851 49.26490 
1 1 1   -2    6    8 o  108.213   51.254 -106.7009  169.233   0.0000   0.0000 -106.7009  169.233  ?   ?   108.213   51.254 0.000000 51.25440 
1 1 1   -2    6    9 o  123.636   3.8042   87.558   5.3828  127.380   91.682   87.420   5.3921  139.635   47.734  123.538   3.8138 16.09705 47.88657 
1 1 1   -2    6   10 o   24.370   11.491  -9.3062   8.3330 -20.1199   70.002  -9.1507   8.3927   81.127   36.385   24.581   11.573 56.54558 38.18139 
1 1 1   -2    6   11 o  195.829   3.6004  219.622   8.0691   81.105  101.615  220.501   8.0946  125.274   48.947  196.220   3.6046 -70.94655 49.07920 
1 1 1   -2    6   12 o  147.248   4.3438  124.232   7.3201   52.491   97.641  124.637   7.3407  114.180   46.804  147.488   4.3490 -33.30767 47.00597 
1 1 1   -2    6   13 o  226.724   4.7301  294.711   12.273  248.666  131.828  295.114   12.327  180.624   57.023  226.878   4.7475 -46.25343 57.22021 
1 1 1   -2    6   14 o  128.214   61.182 -43.3397  250.325   0.0000   0.0000 -43.3397  250.325  ?   ?   128.214   61.182 0.000000 61.18195 
1 1 1   -2    6   15 o  121.210   8.9573   85.413   12.337 -70.2671  120.774   87.055   12.402   90.275   42.914  122.384   8.9162 -32.10889 43.83094 
1 1 1   -2    6   16 o   81.751   16.059   41.093   14.489   43.665  142.389   41.066   14.564  109.815   50.286   81.697   16.150 28.11872 52.81596 
1 1 1   -2    6   17 o  123.860   10.655   90.507   14.957   53.283  141.462   90.927   15.042  104.671   48.700  124.137   10.692 -19.46571 49.85969 
1 1 1   -2    6   18 o   82.858   13.289   42.196   12.176  154.086  127.348   41.164   12.232  110.486   49.348   81.708   13.556 28.77842 51.17558 
1 1 1   -2    6   20 o   94.659   14.198   59.401   14.906   1.9711   91.809   60.956   15.107   61.299   30.707   95.910   14.191 -34.61083 33.82797 
1 1 1   -2    6   21 o   24.841   11.888  -9.3664   9.5942   13.441   87.079  -9.6467   9.6529   53.398   27.117   24.801   11.883 28.59613 29.60696 
1 1 1   -2    6   22 o   72.216   12.832   37.017   10.217 -44.0199   88.975   38.099   10.285   44.672   22.991   73.427   12.699 -28.75569 26.26464 
1 1 1   -2    6   23 o   21.065   10.377 -13.0966   8.8860   31.462  100.055 -13.4508   8.9212   42.234   21.855   20.987   10.351 21.24714 24.18193 
1 1 1   -2    7    1 o   70.742   28.692   15.383   36.214   15.383   36.214   0.0000   0.0000   70.742   28.692  ?   ?  0.000000 28.69173 
1 1 1   -2    7    3 o   85.527   35.125   25.000   55.121   25.000   55.121   0.0000   0.0000   85.527   35.125  ?   ?  0.000000 35.12529 
1 1 1   -2    7    4 o   96.256   40.812   27.873   77.986   27.873   77.986   0.0000   0.0000   96.256   40.812  ?   ?  0.000000 40.81177 
1 1 1   -2    7    5 o  107.919   46.349   38.230  102.912   38.230  102.912   0.0000   0.0000  107.919   46.349  ?   ?  0.000000 46.34869 
1 1 1   -2    7    6 o  119.812   49.327   71.286  109.040   71.286  109.040   0.0000   0.0000  119.812   49.327  ?   ?  0.000000 49.32744 
1 1 1   -2    7    7 o  134.933   6.3018  104.505   9.7315   43.260  118.568  104.920   9.7644  117.307   50.047  135.200   6.3106 -17.89375 50.44365 
1 1 1   -2    7    8 o  162.452   5.1284  151.293   9.5346  170.410  127.356  151.185   9.5615  157.462   56.088  162.393   5.1447 -4.930862 56.32362 
1 1 1   -2    7    9 o   20.357   10.203 -29.1594   10.193   63.551   97.746 -30.1786   10.249  118.237   47.423   20.192   10.135 98.04481 48.49394 
1 1 1   -2    7   10 o   62.205   13.214   23.222   9.1164 -16.2929  103.382   23.532   9.1521   99.374   44.418   62.630   13.186 36.74403 46.33335 
1 1 1   -2    7   11 o  249.671   4.9072  357.295   14.022  183.534  137.800  359.113   14.095  162.340   58.287  250.304   4.9203 -87.96426 58.49475 
1 1 1   -2    7   12 o   53.058   16.711   16.327   11.328   24.767  117.660   16.248   11.380  111.884   48.798   52.988   16.757 58.89662 51.59504 
1 1 1   -2    7   14 f  131.559   9.4558  100.681   14.142   24.152  133.161  101.554   14.222  109.690   49.600  132.128   9.4683 -22.43813 50.49597 
1 1 1   -2    7   15 o   31.486   15.228 -25.6073   16.748 -98.3942  146.276 -24.6404   16.859   92.427   44.775   31.959   15.413 60.46840 47.35382 
1 1 1   -2    7   16 o   96.717   17.391   58.169   18.542  101.749  162.937   57.597   18.663  115.537   53.232   96.137   17.612 19.40044 56.06973 
1 1 1   -2    7   17 o   65.304   19.199   27.495   15.302   47.330  148.162   27.281   15.384   97.773   46.770   65.066   19.284 32.70735 50.58962 
1 1 1   -2    7   18 o  ?   ?  -101.8580   15.596   61.167   87.744 -107.1767   15.849   84.456   38.965  ?   ?  0.000000 38.96548 
1 1 1   -2    7   19 o   90.958   13.311   53.236   13.446   29.225   99.937   53.679   13.570   68.116   33.782   91.285   13.387 -23.16902 36.33793 
1 1 1   -2    7   20 o   41.618   17.865   8.2054   15.278   20.582   88.638   7.8265   15.510   56.539   28.559   41.508   17.911 15.03074 33.71101 
1 1 1   -2    7   21 o   93.789   7.7002   54.458   8.1922   48.552   91.513   54.506   8.2253   50.278   25.728   93.802   7.7308 -43.52365 26.86466 
1 1 1   -2    7   22 o   22.139   10.907 -14.2352   9.8179   20.602   91.286 -14.6429   9.8752   43.273   22.318   22.077   10.888 21.19624 24.83216 
1 1 1   -2    8    1 o   99.879   40.713   41.839   73.363   41.839   73.363   0.0000   0.0000   99.879   40.713  ?   ?  0.000000 40.71321 
1 1 1   -2    8    2 o  113.635   45.565   67.816   90.213   67.816   90.213   0.0000   0.0000  113.635   45.565  ?   ?  0.000000 45.56549 
1 1 1   -2    8    3 f  145.808   52.580  153.636  112.256  153.636  112.256   0.0000   0.0000  145.808   52.580  ?   ?  0.000000 52.57956 
1 1 1   -2    8    4 o  100.474   44.358   7.2002   99.934   7.2002   99.934   0.0000   0.0000  100.474   44.358  ?   ?  0.000000 44.35752 
1 1 1   -2    8    5 o  103.140   45.894  -1.1971  109.043  -1.1971  109.043   0.0000   0.0000  103.140   45.894  ?   ?  0.000000 45.89405 
1 1 1   -2    8    6 o  128.276   53.053   75.180  126.904   75.180  126.904   0.0000   0.0000  128.276   53.053  ?   ?  0.000000 53.05290 
1 1 1   -2    8    7 o  123.199   51.005   61.615  117.470   61.615  117.470   0.0000   0.0000  123.199   51.005  ?   ?  0.000000 51.00529 
1 1 1   -2    8    8 o   83.155   38.556 -55.7039   87.490 -55.7039   87.490   0.0000   0.0000   83.155   38.556  ?   ?  0.000000 38.55561 
1 1 1   -2    8    9 o  136.576   53.082  104.827  119.027  104.827  119.027   0.0000   0.0000  136.576   53.082  ?   ?  0.000000 53.08209 
1 1 1   -2    8   10 o  244.759   65.544  461.203  187.267  461.203  187.267   0.0000   0.0000  244.759   65.544  ?   ?  0.000000 65.54423 
1 1 1   -2    8   11 o  232.614   6.4891  310.697   17.275  321.424  188.594  310.606   17.348  195.905   68.387  232.577   6.5176 -36.67180 68.69732 
1 1 1   -2    8   13 o  190.109   8.1078  208.538   17.640 -10.0040  168.043  210.973   17.738  112.674   52.642  191.216   8.1056 -78.54173 53.26204 
1 1 1   -2    8   14 f   71.100   21.110   31.567   18.424 -21.2255  185.167   32.095   18.516  110.050   52.544   71.635   21.136 38.41485 56.63534 
1 1 1   -2    8   15 o  137.905   14.302  114.162   22.244 -22.9909  203.568  115.819   22.378  106.444   51.852  138.923   14.278 -32.47824 53.78171 
1 1 1   -2    8   16 o   52.530   21.048   11.325   19.234  -2.3746  176.589   11.489   19.349   97.424   47.638   52.739   21.118 44.68589 52.10944 
1 1 1   -2    8   17 o   62.041   21.045   25.165   17.820 -27.8063   96.851   27.021   18.129   74.100   36.021   63.832   21.226 10.26818 41.80963 
1 1 1   -2    8   18 o   92.568   16.396   57.136   16.734   6.2695   89.705   58.970   17.033   68.093   33.431   94.049   16.423 -25.95609 37.24723 
1 1 1   -2    8   19 o   62.163   21.216   32.204   18.110   11.079   87.745   33.144   18.509   58.295   29.315   62.808   21.448 -4.512688 36.32299 
1 1 1   -2    8   20 f  102.363   8.3733   65.306   9.7234 -22.7777   90.157   66.343   9.7804   48.364   24.805  103.195   8.3529 -54.83103 26.17348 
1 1 1   -2    8   21 o   57.077   16.305   27.762   11.181  -7.5454   92.958   28.281   11.262   43.346   22.362   57.611   16.332 -14.26466 27.69140 
1 1 1   -2    9    1 o  149.548   54.464  153.979  120.877  153.979  120.877   0.0000   0.0000  149.548   54.464  ?   ?  0.000000 54.46386 
1 1 1   -2    9    2 o  106.224   46.236   16.570  105.164   16.570  105.164   0.0000   0.0000  106.224   46.236  ?   ?  0.000000 46.23606 
1 1 1   -2    9    3 o  111.077   47.751   27.963  109.419   27.963  109.419   0.0000   0.0000  111.077   47.751  ?   ?  0.000000 47.75069 
1 1 1   -2    9    4 o  152.538   56.396  154.593  130.352  154.593  130.352   0.0000   0.0000  152.538   56.396  ?   ?  0.000000 56.39624 
1 1 1   -2    9    5 o  116.019   50.547   20.197  125.947   20.197  125.947   0.0000   0.0000  116.019   50.547  ?   ?  0.000000 50.54736 
1 1 1   -2    9    6 o  112.198   48.349   22.508  112.703   22.508  112.703   0.0000   0.0000  112.198   48.349  ?   ?  0.000000 48.34852 
1 1 1   -2    9    7 o  103.899   45.851  -3.2387  106.672  -3.2387  106.672   0.0000   0.0000  103.899   45.851  ?   ?  0.000000 45.85101 
1 1 1   -2    9    8 o  123.951   52.188   52.194  126.102   52.194  126.102   0.0000   0.0000  123.951   52.188  ?   ?  0.000000 52.18834 
1 1 1   -2    9    9 o  114.056   51.582 -18.5076  144.069 -18.5076  144.069   0.0000   0.0000  114.056   51.582  ?   ?  0.000000 51.58163 
1 1 1   -2    9   10 o  156.031   63.030  167.440  174.010  167.440  174.010   0.0000   0.0000  156.031   63.030  ?   ?  0.000000 63.02969 
1 1 1   -2    9   12 o  126.475   57.371   70.305  179.806   70.305  179.806   0.0000   0.0000  126.475   57.371  ?   ?  0.000000 57.37123 
1 1 1   -2    9   13 o  117.096   56.088   2.1123  214.658   2.1123  214.658   0.0000   0.0000  117.096   56.088  ?   ?  0.000000 56.08765 
1 1 1   -2    9   14 o   79.303   23.499   40.764   22.847  228.941  258.511   39.282   22.937  132.777   63.022   77.979   23.646 54.79857 67.31151 
1 1 1   -2    9   15 o  121.436   16.285   91.013   22.062 -40.4090  270.282   91.895   22.136  103.475   51.954  122.047   16.252 -18.57165 54.43694 
1 1 1   -2    9   16 o   62.977   21.011   25.851   17.759   87.830  184.897   25.274   17.842   95.946   47.280   62.444   21.059 33.50256 51.75826 
1 1 1   -2    9   17 o   30.361   14.902 -29.5350   17.778 -46.4048   84.534 -28.7544   18.185   62.975   31.204   31.056   15.207 31.91831 34.71221 
1 1 1   -2    9   18 o   35.774   16.897 -10.2941   18.155 -64.1544   84.225  -7.6698   18.592   53.967   27.327   37.213   17.426 16.75431 32.41044 
1 1 1   -2    9   19 o  127.574   12.217  109.095   17.619   43.832   89.786  111.709   17.968   53.700   27.298  128.932   12.327 -75.23228 29.95190 
1 1 1   -2    9   20 o   24.504   12.158 -20.2719   12.993 -31.6109   84.299 -19.9960   13.150   42.999   22.142   24.755   12.273 18.24399 25.31606 
1 1 1   -2    9   21 o   39.661   20.546   7.7250   93.593   7.7250   93.593   0.0000   0.0000   39.661   20.546  ?   ?  0.000000 20.54627 
1 1 1   -2   10    1 f  135.055   46.368  113.905   86.526  113.905   86.526   0.0000   0.0000  135.055   46.368  ?   ?  0.000000 46.36816 
1 1 1   -2   10    2 o  147.143   52.135  137.774  109.899  137.774  109.899   0.0000   0.0000  147.143   52.135  ?   ?  0.000000 52.13538 
1 1 1   -2   10    3 o  152.021   56.182  145.243  129.337  145.243  129.337   0.0000   0.0000  152.021   56.182  ?   ?  0.000000 56.18208 
1 1 1   -2   10    4 o  185.867   58.780  244.569  140.032  244.569  140.032   0.0000   0.0000  185.867   58.780  ?   ?  0.000000 58.78042 
1 1 1   -2   10    5 o  174.572   58.577  212.012  138.038  212.012  138.038   0.0000   0.0000  174.572   58.577  ?   ?  0.000000 58.57728 
1 1 1   -2   10    6 o  185.862   60.692  247.958  148.475  247.958  148.475   0.0000   0.0000  185.862   60.692  ?   ?  0.000000 60.69237 
1 1 1   -2   10    7 o  139.111   59.496   70.448  168.305   70.448  168.305   0.0000   0.0000  139.111   59.496  ?   ?  0.000000 59.49557 
1 1 1   -2   10    8 o  105.471   50.069 -121.2907  163.301 -121.2907  163.301   0.0000   0.0000  105.471   50.069  ?   ?  0.000000 50.06939 
1 1 1   -2   10    9 o  123.700   56.469  -1.9899  177.740  -1.9899  177.740   0.0000   0.0000  123.700   56.469  ?   ?  0.000000 56.46911 
1 1 1   -2   10   11 o  121.079   56.531   19.833  193.279   19.833  193.279   0.0000   0.0000  121.079   56.531  ?   ?  0.000000 56.53073 
1 1 1   -2   10   12 f  113.783   55.372 -55.5641  230.536 -55.5641  230.536   0.0000   0.0000  113.783   55.372  ?   ?  0.000000 55.37218 
1 1 1   -2   10   13 o  122.465   59.813  106.399  275.984  106.399  275.984   0.0000   0.0000  122.465   59.813  ?   ?  0.000000 59.81319 
1 1 1   -2   10   14 o  108.248   54.619   8.5975  319.022   8.5975  319.022   0.0000   0.0000  108.248   54.619  ?   ?  0.000000 54.61946 
1 1 1   -2   10   15 o  100.085   50.213  131.155  250.031  131.155  250.031   0.0000   0.0000  100.085   50.213  ?   ?  0.000000 50.21276 
1 1 1   -2   10   16 o   52.596   20.923   15.158   18.869 -50.1502   84.325   18.600   19.360   63.548   31.430   55.405   21.443 8.143585 38.04822 
1 1 1   -2   10   17 o   28.919   14.292 -30.1548   17.322 -31.1177   84.779 -30.1129   17.695   57.947   29.095   29.351   14.494 28.59637 32.50571 
1 1 1   -2   10   18 o   27.627   13.909 -44.7831   20.077   39.955   87.995 -49.4364   20.621   54.910   27.819   27.352   13.811 27.55821 31.05845 
1 1 1   -2   10   19 o   39.682   16.674   11.500   12.829 -42.4412   89.862   12.623   12.962   43.634   22.488   40.589   16.885 3.045044 28.12096 
1 1 1   -2   10   20 o   19.983   10.229 -50.4444   14.579   56.516   92.762 -53.1533   14.762   41.643   21.515   19.820   10.156 21.82350 23.79174 
1 1 1   -2   11    1 o  288.819   8.4211  479.005   27.835  351.509  106.423  488.367   28.839  235.675   40.943  291.601   8.6415 -55.92654 41.84470 
1 1 1   -2   11    2 o  134.794   17.593  107.315   26.493   71.130   92.010  110.587   27.664  120.722   46.740  136.736   18.125 -16.01418 50.13134 
1 1 1   -2   11    3 o  202.659   78.142  303.208  256.349  303.208  256.349   0.0000   0.0000  202.659   78.142  ?   ?  0.000000 78.14191 
1 1 1   -2   11    4 o  175.574   61.083  211.791  150.396  211.791  150.396   0.0000   0.0000  175.574   61.083  ?   ?  0.000000 61.08287 
1 1 1   -2   11    5 o  187.032   65.374  254.155  172.366  254.155  172.366   0.0000   0.0000  187.032   65.374  ?   ?  0.000000 65.37401 
1 1 1   -2   11    6 o  135.162   58.493   54.853  166.382   54.853  166.382   0.0000   0.0000  135.162   58.493  ?   ?  0.000000 58.49298 
1 1 1   -2   11    7 o  123.544   56.848 -30.6133  185.019 -30.6133  185.019   0.0000   0.0000  123.544   56.848  ?   ?  0.000000 56.84798 
1 1 1   -2   11    8 o  143.069   63.100   99.114  201.740   99.114  201.740   0.0000   0.0000  143.069   63.100  ?   ?  0.000000 63.10025 
1 1 1   -2   11   10 o  114.734   54.884 -45.4821  204.030 -45.4821  204.030   0.0000   0.0000  114.734   54.884  ?   ?  0.000000 54.88379 
1 1 1   -2   11   11 o  109.585   54.386 -166.0683  260.717 -166.0683  260.717   0.0000   0.0000  109.585   54.386  ?   ?  0.000000 54.38561 
1 1 1   -2   11   12 o  116.158   57.704   4.8638  296.294   4.8638  296.294   0.0000   0.0000  116.158   57.704  ?   ?  0.000000 57.70383 
1 1 1   -2   11   13 o  104.259   52.931 -98.5502  330.002 -98.5502  330.002   0.0000   0.0000  104.259   52.931  ?   ?  0.000000 52.93063 
1 1 1   -2   11   14 o   93.351   47.326 -20.7626  257.547 -20.7626  257.547   0.0000   0.0000   93.351   47.326  ?   ?  0.000000 47.32587 
1 1 1   -2   11   15 o   78.151   36.657   48.384   82.861   48.384   82.861   0.0000   0.0000   78.151   36.657  ?   ?  0.000000 36.65692 
1 1 1   -2   11   16 o   73.163   35.566   98.205   94.417   98.205   94.417   0.0000   0.0000   73.163   35.566  ?   ?  0.000000 35.56561 
1 1 1   -2   11   17 o   51.651   26.273 -18.4500   84.180 -18.4500   84.180   0.0000   0.0000   51.651   26.273  ?   ?  0.000000 26.27303 
1 1 1   -2   11   18 o   28.636   13.995 -14.8357   15.186 -81.8689   95.474 -13.0957   15.382   43.217   22.310   29.362   14.292 13.85505 26.49544 
1 1 1   -2   11   19 o   22.945   11.630 -36.5898   15.496 -14.1477  100.494 -37.1364   15.684   40.166   20.823   23.027   11.674 17.13977 23.87203 
1 1 1   -2   12    1 o  294.657   9.1400  498.818   30.822  677.576  266.491  496.394   31.030  298.363   77.388  293.929   9.2245 4.433380 77.93570 
1 1 1   -2   12    2 o  381.421   11.127  837.807   48.571  961.802  321.102  834.904   49.136  349.972   81.662  380.726   11.277 -30.75461 82.43700 
1 1 1   -2   12    3 o  144.899   57.862  109.390  144.813  109.390  144.813   0.0000   0.0000  144.899   57.862  ?   ?  0.000000 57.86172 
1 1 1   -2   12    4 o  449.692   9.9055  1164.24   50.979  515.912  177.039  1222.85   53.233  269.103   59.102  460.819   10.094 -191.7166 59.95751 
1 1 1   -2   12    5 o  357.116   12.542  737.919   51.259  402.622  175.614  769.146   53.593  228.634   64.379  364.495   12.847 -135.8607 65.64877 
1 1 1   -2   12    6 o  166.902   64.669  212.463  176.239  212.463  176.239   0.0000   0.0000  166.902   64.669  ?   ?  0.000000 64.66890 
1 1 1   -2   12    7 o  125.299   57.008   23.745  179.243   23.745  179.243   0.0000   0.0000  125.299   57.008  ?   ?  0.000000 57.00834 
1 1 1   -2   12    8 o  155.885   76.809  153.463  487.571  153.463  487.571   0.0000   0.0000  155.885   76.809  ?   ?  0.000000 76.80923 
1 1 1   -2   12    9 o  155.016   68.726  265.133  242.373  265.133  242.373   0.0000   0.0000  155.016   68.726  ?   ?  0.000000 68.72573 
1 1 1   -2   12   10 o  186.497   80.200  653.087  308.844  653.087  308.844   0.0000   0.0000  186.497   80.200  ?   ?  0.000000 80.19988 
1 1 1   -2   12   11 f  105.857   52.667 -90.8119  250.648 -90.8119  250.648   0.0000   0.0000  105.857   52.667  ?   ?  0.000000 52.66704 
1 1 1   -2   12   12 o  107.927   53.188   82.767  234.138   82.767  234.138   0.0000   0.0000  107.927   53.188  ?   ?  0.000000 53.18822 
1 1 1   -2   12   13 o   84.203   41.986 -52.6063  163.004 -52.6063  163.004   0.0000   0.0000   84.203   41.986  ?   ?  0.000000 41.98635 
1 1 1   -2   12   14 f   73.223   35.176   19.771   85.811   19.771   85.811   0.0000   0.0000   73.223   35.176  ?   ?  0.000000 35.17575 
1 1 1   -2   12   15 o   59.755   29.670 -10.4904   77.967 -10.4904   77.967   0.0000   0.0000   59.755   29.670  ?   ?  0.000000 29.67013 
1 1 1   -2   12   16 o   51.322   26.051 -20.9925   79.719 -20.9925   79.719   0.0000   0.0000   51.322   26.051  ?   ?  0.000000 26.05138 
1 1 1   -2   12   17 o   43.734   22.537 -62.6025   90.042 -62.6025   90.042   0.0000   0.0000   43.734   22.537  ?   ?  0.000000 22.53732 
1 1 1   -2   12   18 o   40.009   20.733 -24.9465   96.938 -24.9465   96.938   0.0000   0.0000   40.009   20.733  ?   ?  0.000000 20.73269 
1 1 1   -2   13    1 o  281.553   8.4250  455.424   27.148  384.991  293.204  456.033   27.265  217.076   83.607  281.737   8.4559 -64.66153 84.03360 
1 1 1   -2   13    3 o  309.933   11.006  554.365   39.040  688.604  319.544  552.331   39.335  264.973   89.123  309.339   11.111 -44.36566 89.81297 
1 1 1   -2   13    4 o  202.684   16.634  241.803   38.245   86.218  148.703  252.824   39.577  134.449   56.644  207.209   16.835 -72.76054 59.09251 
1 1 1   -2   13    5 o  204.194   18.247  247.710   42.193 -28.9738  154.834  269.905   43.853  112.194   51.762  213.251   18.141 -101.0572 54.84906 
1 1 1   -2   13    6 o  245.366   17.198  356.997   47.988  195.821  179.161  369.454   49.808  155.129   63.473  249.446   17.559 -94.31689 65.85729 
1 1 1   -2   13    7 o  128.128   33.903  111.165   50.487 -261.4789  388.022  117.582   50.919  127.330   63.688  131.948   33.623 -4.617409 72.01861 
1 1 1   -2   13    8 o   79.816   32.816   25.490   48.178  175.535  238.044   19.081   49.196  140.244   64.514   77.683   32.647 62.56078 72.30366 
1 1 1   -2   13    9 o  118.206   57.430   23.715  245.287   23.715  245.287   0.0000   0.0000  118.206   57.430  ?   ?  0.000000 57.42986 
1 1 1   -2   13   10 o  107.929   52.757   11.773  216.047   11.773  216.047   0.0000   0.0000  107.929   52.757  ?   ?  0.000000 52.75743 
1 1 1   -2   13   11 o  112.028   51.424  144.409  150.145  144.409  150.145   0.0000   0.0000  112.028   51.424  ?   ?  0.000000 51.42371 
1 1 1   -2   13   12 o   92.589   44.045   79.246  127.658   79.246  127.658   0.0000   0.0000   92.589   44.045  ?   ?  0.000000 44.04542 
1 1 1   -2   13   13 o   70.709   34.494   5.7016   91.026   5.7016   91.026   0.0000   0.0000   70.709   34.494  ?   ?  0.000000 34.49445 
1 1 1   -2   13   14 o   62.008   30.567   15.329   77.513   15.329   77.513   0.0000   0.0000   62.008   30.567  ?   ?  0.000000 30.56711 
1 1 1   -2   13   15 o   49.755   25.274 -32.7650   75.984 -32.7650   75.984   0.0000   0.0000   49.755   25.274  ?   ?  0.000000 25.27381 
1 1 1   -2   13   16 f   44.627   22.907 -21.1002   78.657 -21.1002   78.657   0.0000   0.0000   44.627   22.907  ?   ?  0.000000 22.90700 
1 1 1   -2   13   17 o   42.260   21.769   51.377   82.517   51.377   82.517   0.0000   0.0000   42.260   21.769  ?   ?  0.000000 21.76855 
1 1 1   -2   14    1 f  247.525   8.3653  352.388   23.697  406.988  258.231  351.925   23.798  212.544   79.219  247.355   8.4065 -34.81166 79.66385 
1 1 1   -2   14    2 o   42.635   19.802 -19.1296   23.227 -226.6201  322.971 -18.0509   23.287  133.655   65.151   43.123   19.958 90.53203 68.13984 
1 1 1   -2   14    3 o  201.253   10.754  234.848   24.681  227.880  345.712  234.884   24.744  171.307   78.412  201.262   10.782 -29.95558 79.14943 
1 1 1   -2   14    4 o  175.917   14.644  182.140   29.214 -141.5037  349.380  184.419   29.317  136.177   66.676  177.034   14.600 -40.85754 68.25592 
1 1 1   -2   14    5 o   60.403   26.663  -5.0443   36.094 -170.6875  409.951  -3.7502   36.234  136.063   67.640   61.025   26.835 75.03850 72.76881 
1 1 1   -2   14    6 o   77.192   30.768   26.567   40.878   1.2120  441.828   26.786   41.054  139.606   69.534   77.390   30.838 62.21625 76.06560 
1 1 1   -2   14    7 o  198.794   16.479  237.154   37.153  142.807  221.191  239.893   37.688  132.562   61.408  199.863   16.628 -67.30096 63.61904 
1 1 1   -2   14    8 o  198.882   10.548  231.631   23.922  220.770  183.024  231.820   24.129  137.327   60.351  198.924   10.637 -61.59790 61.28162 
1 1 1   -2   14    9 o   89.747   24.146   53.975   25.344 -46.8268  170.324   56.258   25.630   95.362   46.663   91.634   24.113 3.728088 52.52450 
1 1 1   -2   14   10 o   93.819   45.193   34.107  143.938   34.107  143.938   0.0000   0.0000   93.819   45.193  ?   ?  0.000000 45.19304 
1 1 1   -2   14   11 o  124.532   11.469   93.797   16.163 -23.1112   94.305   97.335   16.405   72.789   35.421  126.905   11.418 -54.11635 37.21563 
1 1 1   -2   14   12 o   73.629   36.138   39.831  104.565   39.831  104.565   0.0000   0.0000   73.629   36.138  ?   ?  0.000000 36.13824 
1 1 1   -2   14   13 o   95.353   13.912   60.305   14.735   23.609   81.785   61.536   14.980   61.572   30.541   96.241   14.012 -34.66950 33.60180 
1 1 1   -2   14   14 o  ?   ?  -56.8372   14.861  -2.6287   76.819 -58.9447   15.147   51.169   25.931  ?   ?  0.000000 25.93095 
1 1 1   -2   14   15 o   37.304   16.760   6.6345   14.920   1.0155   83.013   6.8221   15.167   45.339   23.286   37.524   16.875 7.814697 28.75772 
1 1 1   -2   14   16 o   31.610   15.297  -4.4081   16.959 -97.6370   83.580  -0.4047   17.320   37.255   19.304   33.135   15.887 4.119869 25.00058 
1 1 1   -2   15    1 o   31.024   15.280 -40.0349   19.231 -97.2059  230.820 -39.6352   19.298  123.410   58.851   31.211   15.360 92.19889 60.82220 
1 1 1   -2   15    2 o  113.735   19.191   78.634   24.090  -9.4870  280.134   79.290   24.180  137.737   65.442  114.225   19.176 23.51243 68.19400 
1 1 1   -2   15    3 o   37.589   18.487 -54.8444   27.812  132.747  374.554 -55.8844   27.889  152.651   73.374   37.455   18.439 115.1958 75.65491 
1 1 1   -2   15    4 o   75.942   26.471   33.737   28.252   62.696  398.679   33.591   28.323  142.830   70.196   75.860   26.501 66.97026 75.03204 
1 1 1   -2   15    5 o  109.995   17.891   74.088   21.747 -93.5220  225.048   75.668   21.850  111.064   54.193  111.237   17.761 -0.1724396 57.02947 
1 1 1   -2   15    6 o   70.771   22.506   31.223   20.507  104.743  214.200   30.543   20.601  123.787   58.336   70.166   22.584 53.62118 62.55502 
1 1 1   -2   15    7 o   36.034   17.362 -29.0730   21.278   66.343  140.429 -31.3151   21.527  107.390   49.456   35.674   17.256 71.71561 52.38018 
1 1 1   -2   15    8 o   37.493   18.142 -33.1872   23.838 -18.8218  132.475 -33.6679   24.233   89.151   43.048   37.793   18.288 51.35779 46.77159 
1 1 1   -2   15    9 o   45.762   19.833   2.0856   19.185   33.678  102.435   0.9372   19.531   85.824   40.414   45.451   19.851 40.37276 45.02584 
1 1 1   -2   15   10 o   32.402   15.474 -17.1197   16.080 -48.4848   76.117 -15.6546   16.451   62.431   30.681   33.430   15.876 29.00089 34.54516 
1 1 1   -2   15   12 o   42.368   18.404   7.0623   16.595 -26.9423   86.501   8.3617   16.909   55.187   27.916   43.365   18.707 11.82201 33.60460 
1 1 1   -2   15   13 o   31.900   15.394 -12.6408   16.878 -25.3817   87.431 -12.1476   17.202   49.022   25.090   32.357   15.596 16.66439 29.54217 
1 1 1   -2   15   14 o  115.621   12.254   94.239   15.967   35.767   91.427   96.079   16.217   45.937   23.624  116.596   12.340 -70.65981 26.65311 
1 1 1   -2   15   15 o   32.817   15.938  -2.8322   18.846   1.6929   89.102  -3.0441   19.283   39.715   20.558   32.944   16.028 6.770721 26.06776 
1 1 1   -2   16    1 o  251.336   6.1043  363.035   17.558  395.397  158.245  362.631   17.668  214.245   61.386  251.189   6.1458 -36.94366 61.69319 
1 1 1   -2   16    2 f   39.397   17.412  -3.8278   15.438  102.964  154.775  -4.9009   15.515  128.456   55.998   38.872   17.303 89.58380 58.61066 
1 1 1   -2   16    3 o  233.746   7.9814  315.575   21.351  227.001  171.041  316.977   21.519  150.636   61.871  234.252   8.0269 -83.61655 62.38923 
1 1 1   -2   16    5 o  163.788   11.832  158.527   22.029   30.916  163.765  160.878   22.231  106.084   50.296  164.995   11.852 -58.91109 51.67371 
1 1 1   -2   16    6 o  196.262   9.4408  225.145   21.205  157.763  180.496  226.088   21.353  116.016   54.317  196.652   9.4878 -80.63561 55.13928 
1 1 1   -2   16    7 o   43.517   18.973   0.3694   17.772 -48.3274   74.829   3.2804   18.295   66.775   32.270   45.809   19.604 20.96571 37.75807 
1 1 1   -2   16    8 o  121.288   11.991   89.617   16.427 -49.0120   65.506   98.919   16.969   59.965   29.255  127.625   11.750 -67.65971 31.52645 
1 1 1   -2   16    9 o  ?   ?  -66.9159   17.723 -19.4797  118.835 -67.9950   17.923   69.754   34.942  ?   ?  0.000000 34.94181 
1 1 1   -2   16   10 o   65.413   32.479   38.100   93.414   38.100   93.414   0.0000   0.0000   65.413   32.479  ?   ?  0.000000 32.47895 
1 1 1   -2   16   11 o   30.283   14.804 -20.7939   17.017  -4.8907   83.800 -21.4780   17.379   54.029   27.347   30.462   14.906 23.56714 31.14562 
1 1 1   -2   16   12 o   51.252   26.468   72.020  136.920   72.020  136.920   0.0000   0.0000   51.252   26.468  ?   ?  0.000000 26.46774 
1 1 1   -2   16   13 o  ?   ?  -107.3023   20.184   0.9499   96.193 -112.2879   20.643   43.474   22.441  ?   ?  0.000000 22.44069 
1 1 1   -2   16   14 o   46.871   20.491   33.333   20.857 -51.9543   99.657   37.239   21.329   38.010   19.730   48.623   20.993 -10.61210 28.80895 
1 1 1   -2   17    1 o  102.055   11.753   61.640   13.477   13.290  126.408   62.195   13.554  102.451   47.085  102.517   11.766 -0.6578064E-01 48.53309 
1 1 1   -2   17    2 o  114.717   10.985   77.590   14.245   29.845  124.210   78.226   14.340  102.200   46.861  115.181   11.013 -12.98125 48.13739 
1 1 1   -2   17    4 o   80.132   19.408   41.592   17.610   62.296  114.518   41.091   17.822   98.863   45.207   79.538   19.685 19.32516 49.30707 
1 1 1   -2   17    5 o  146.229   10.506  127.064   17.464   97.537  115.508  127.755   17.667   99.333   45.414  146.578   10.603 -47.24562 46.63559 
1 1 1   -2   17    6 o   59.185   21.229   22.429   18.275 -22.2980  121.402   23.465   18.485   77.116   38.060   60.154   21.375 16.96129 43.65127 
1 1 1   -2   17    7 o   85.260   20.479   51.665   19.732   32.576  124.724   52.155   19.984   75.912   37.665   85.532   20.650 -9.619560 42.95378 
1 1 1   -2   17    8 o  101.858   17.894   72.415   20.099 -41.1972  131.186   75.146   20.339   64.229   32.684  103.961   17.731 -39.73151 37.18318 
1 1 1   -2   17    9 o   50.178   25.268 -49.2832   66.405 -49.2832   66.405   0.0000   0.0000   50.178   25.268  ?   ?  0.000000 25.26775 
1 1 1   -2   17   10 o   49.320   20.364   19.987   18.653   21.692   76.961   19.881   19.226   52.929   26.721   49.261   20.534 3.668018 33.69996 
1 1 1   -2   17   11 o   69.951   22.378   51.852   20.251   6.2260   82.801   54.754   20.885   46.702   23.940   71.479   22.711 -24.77640 32.99820 
1 1 1   -2   17   12 o   37.235   17.657   5.5588   20.200   45.481   98.517   3.8068   20.638   43.483   22.456   36.774   17.553 6.709602 28.50216 
1 1 1   -2   17   13 o   96.977   21.437  105.525   23.159   12.999  158.121  107.553   23.411   38.494   20.040   97.795   21.503 -59.30104 29.39364 
1 1 1   -2   18    1 o  193.698   5.3808  216.246   11.928  110.119  128.472  217.168   11.980  108.356   48.883  194.108   5.3927 -85.75181 49.17996 
1 1 1   -2   18    2 o   79.918   39.197 -58.0327  122.335 -58.0327  122.335   0.0000   0.0000   79.918   39.197  ?   ?  0.000000 39.19717 
1 1 1   -2   18    3 o   38.589   17.083  -1.9151   14.922   53.825  127.220  -2.6927   15.026   89.351   42.899   38.253   17.028 51.09843 46.15450 
1 1 1   -2   18    4 o  123.386   11.246   92.292   15.706   77.941  107.890   92.603   15.875   86.269   40.879  123.527   11.357 -37.25867 42.42715 
1 1 1   -2   18    5 o  ?   ?  -87.9728   17.743   69.134  106.794 -92.4328   17.994   78.483   38.076  ?   ?  0.000000 38.07622 
1 1 1   -2   18    6 o   68.289   21.755   36.203   19.154   18.456  109.002   36.769   19.457   67.026   33.559   68.667   21.931 -1.641251 40.08958 
1 1 1   -2   18    7 o   26.332   13.350 -60.2581   20.495   1.2570  102.622 -62.8135   20.916   59.767   30.253   26.371   13.382 33.39606 33.08056 
1 1 1   -2   18    8 o   31.881   15.823 -32.9547   22.082 -25.0285  129.783 -33.1910   22.409   54.317   27.945   32.104   15.935 22.21323 32.16886 
1 1 1   -2   18    9 o   86.440   21.846   69.369   21.621   14.896   75.851   74.186   22.557   49.518   25.164   88.924   22.226 -39.40568 33.57372 
1 1 1   -2   18   10 o  117.978   16.682  112.693   21.896   7.1013   83.593  120.471   22.688   44.870   23.063  121.951   16.694 -77.08171 28.47083 
1 1 1   -2   18   11 o  124.239   16.561  132.035   22.961 -49.3949   96.160  143.005   23.645   39.631   20.540  130.066   16.238 -90.43506 26.18346 
1 1 1   -2   18   12 o   26.848   13.744 -55.1431   26.390  -5.0266  154.229 -56.6546   26.785   37.168   19.352   26.887   13.770 10.28176 23.75134 
1 1 1   -2   19    1 o   97.605   45.245  154.034  120.385  154.034  120.385   0.0000   0.0000   97.605   45.245  ?   ?  0.000000 45.24533 
1 1 1   -2   19    2 o  196.573   5.0616  223.799   11.387   41.958  129.146  225.223   11.432   78.120   38.683  197.196   5.0654 -119.0762 39.01340 
1 1 1   -2   19    3 o   57.503   17.444   22.763   12.481   28.484  124.866   22.706   12.544   72.135   36.088   57.417   17.504 14.71798 40.10851 
1 1 1   -2   19    4 o   26.881   13.312 -29.3036   15.311   25.238  123.549 -30.1543   15.430   66.950   33.807   26.810   13.293 40.14008 36.32604 
1 1 1   -2   19    5 o   38.968   17.520   0.8588   16.341  -9.5690  120.235   1.0550   16.494   60.123   30.658   39.203   17.617 20.91928 35.35881 
1 1 1   -2   19    6 o   47.194   19.791   15.013   18.017   66.162  111.674   13.646   18.256   59.073   30.069   46.383   19.710 12.68981 35.95321 
1 1 1   -2   19    7 o   93.194   18.707   69.867   19.259   34.485  121.546   70.778   19.506   52.644   27.082   93.581   18.864 -40.93745 33.00435 
1 1 1   -2   19    8 o   80.982   23.332   69.209   22.804 -12.5124  126.204   71.968   23.186   47.079   24.373   82.623   23.438 -35.54459 33.81333 
1 1 1   -2   19    9 o   43.493   19.953   19.537   22.561   15.640   81.678   19.859   23.475   43.533   22.385   43.572   20.121 -0.3908157E-01 30.09899 
1 1 1   -2   19   10 o   32.200   16.032 -12.8029   23.395   78.427   88.764 -19.6131   24.252   41.604   21.479   31.327   15.706 10.27677 26.60873 
1 1 1   -2   19   11 o   63.718   25.110   89.968   26.939  -8.2095  156.409   92.970   27.348   35.760   18.622   64.476   25.334 -28.71568 31.44148 
1 1 1   -2   20    1 o   88.475   7.9269   46.835   7.9413   88.511  113.147   46.629   7.9610   74.359   36.708   88.258   7.9675 -13.89899 37.56241 
1 1 1   -2   20    2 o  124.351   7.2064   91.955   10.212  105.454  130.423   91.871   10.243   70.356   35.426  124.277   7.2332 -53.92018 36.15730 
1 1 1   -2   20    3 o  105.198   9.2421   68.061   11.014   81.116  141.780   67.982   11.047   64.029   32.704  105.106   9.2793 -41.07767 33.99527 
1 1 1   -2   20    4 o   44.666   18.286   12.697   14.881 -15.2732  138.406   13.024   14.968   56.232   28.926   44.951   18.364 11.28115 34.26330 
1 1 1   -2   20    6 o   38.015   17.615   2.4533   18.219 -67.7844  154.715   3.4411   18.347   48.080   24.949   38.514   17.786 9.566006 30.63960 
1 1 1   -2   20    7 o  147.769   10.812  147.238   18.158   24.978  127.052  149.788   18.347   45.731   23.699  149.003   10.833 -103.2717 26.05754 
1 1 1   -2   20    8 o   22.833   11.708 -67.0263   19.945   86.711  122.959 -71.1808   20.213   42.964   22.292   22.618   11.610 20.34599 25.13436 
1 1 1   -2   20    9 o   30.440   15.369 -23.2029   25.496 -47.2517  139.443 -22.3711   25.933   37.329   19.429   30.721   15.510 6.607616 24.86053 
1 1 1   -2   21    1 o  106.256   5.7483   66.512   6.9642   91.017  102.593   66.399   6.9803   65.848   32.908  106.155   5.7672 -40.30631 33.40921 
1 1 1   -2   21    2 o   24.477   11.905 -14.4166   10.617 -68.3191  118.985 -13.9840   10.659   53.738   27.614   24.711   11.998 29.02721 30.10812 
1 1 1   -2   21    3 o   53.757   27.736   5.8812  143.761   5.8812  143.761   0.0000   0.0000   53.757   27.736  ?   ?  0.000000 27.73608 
1 1 1   -2   21    5 o   31.249   14.964  -7.2119   15.257   32.435  163.142  -7.5617   15.324   46.975   24.400   31.177   14.947 15.79753 28.61406 
1 1 1   -2   21    6 o  ?   ?  -86.7527   19.257 -30.8494  145.500 -87.7494   19.428   42.426   22.054  ?   ?  0.000000 22.05438 
1 1 1   -2   21    7 o   29.632   14.725 -15.1693   19.349   17.515  163.610 -15.6329   19.486   39.464   20.544   29.608   14.724 9.855743 25.27489 
1 1 1   -2   22    1 o   55.320   14.392   22.113   9.1984 -19.2472   85.087   22.602   9.2526   50.561   25.783   55.964   14.372 -5.403118 29.51769 
1 1 1   -2   22    2 o   48.968   14.797   18.106   8.9936   32.815  108.090   18.003   9.0249   50.774   26.095   48.796   14.840 1.978264 30.01956 
1 1 1   -2   22    3 f   46.574   16.395   18.059   10.850   2.7862  126.834   18.172   10.890   46.668   24.169   46.682   16.425 -0.1398849E-01 29.22184 
1 1 1   -1  -23    1 o   64.106   8.2654   24.697   5.9227   36.004   6.3757 -46.4954   15.998   77.972   7.2270   24.320   12.266 53.65188 14.23702 
1 1 1   -1  -23    2 o   44.978   11.221   12.722   5.7569   29.897   6.2655 -80.3567   14.586   70.854   7.8591  ?   ?  0.000000 7.859110 
1 1 1   -1  -23    3 o  173.260   2.2011  172.145   4.3645  179.804   4.7134  126.082   11.559  177.050   2.3262  146.908   6.8752 30.14221 7.258030 
1 1 1   -1  -23    4 o  169.446   2.2688  164.650   4.3998  174.646   4.9423  126.468   9.6589  174.479   2.4751  147.663   5.7156 26.81578 6.228456 
1 1 1   -1  -23    5 o   92.169   4.8556   49.197   5.1038   55.002   6.1191   35.926   9.2520   97.306   5.5175   76.832   10.822 20.47378 12.14717 
1 1 1   -1  -23    6 o   46.503   14.815   13.403   8.8832   39.635   80.298   13.078   8.9380   80.403   37.159   46.069   14.880 34.33458 40.02747 
1 1 1   -1  -23    7 o   94.430   3.9449   51.318   4.2633   48.995   4.8376   59.395   9.0213   92.176   4.5858  100.440   7.9122 -8.264236 9.145034 
1 1 1   -1  -22    1 o   62.810   7.8377   23.464   5.5113   29.763   5.9690 -12.9535   14.352   70.960   7.4618   31.879   15.047 39.08062 16.79549 
1 1 1   -1  -22    2 o  163.607   2.3033  153.475   4.3128  153.622   4.6135  152.458   12.144  163.662   2.4631  161.927   6.5532 1.735611 7.000789 
1 1 1   -1  -22    3 o  120.142   2.7969   82.822   3.8457   95.023   4.1829   16.169   9.7768  128.681   2.8403   50.657   15.455 78.02454 15.71376 
1 1 1   -1  -22    4 o   19.655   9.2888  -6.0399   5.5010   3.4644   6.6429 -26.7795   9.8129   31.244   12.419   20.023   10.032 11.22011 15.96458 
1 1 1   -1  -22    5 o  176.787   2.0519  179.079   4.1515  191.296   5.0888  154.766   7.1787  182.668   2.4342  164.080   3.8229 18.58844 4.532075 
1 1 1   -1  -22    6 o   89.633   5.1799   46.498   5.2910   46.467   5.3102   50.709   62.278   89.599   5.2009   85.539   36.377 4.060295 36.74708 
1 1 1   -1  -22    7 o   95.197   2.7432   51.973   2.9887   38.532   3.5737   83.249   5.4513   81.884   3.8134  120.339   3.9582 -38.45470 5.496332 
1 1 1   -1  -22    8 f   41.495   9.4156   10.489   4.3688   11.087   5.9180   9.7728   6.4766   42.506   11.765   40.406   12.622 2.099598 17.25487 
1 1 1   -1  -22    9 o   23.344   9.9534   0.1270   4.6846  -2.0650   7.0047   1.9009   6.3011   26.248   11.658   28.865   11.868 -2.617214 16.63577 
1 1 1   -1  -22   10 f  184.059   1.8335  194.046   3.8623  192.359   6.2816  195.071   4.8974  183.110   2.9975  184.491   2.3195 -1.381470 3.790125 
1 1 1   -1  -21    1 o  172.953   6.6878  173.413   13.238   0.0000   0.0000  173.413   13.238  ?   ?   172.953   6.6878 0.000000 6.687781 
1 1 1   -1  -21    2 o   68.967   6.5294   27.773   5.0923   39.202   5.9038  -5.4389   10.064   82.082   6.3337   29.557   13.471 52.52435 14.88595 
1 1 1   -1  -21    3 o   18.697   8.9340  -7.0973   5.3759   2.4467   6.6360 -25.3213   9.1698   30.163   12.264   19.369   9.7032 10.79353 15.63855 
1 1 1   -1  -21    4 o  147.295   2.4354  124.334   4.1053  124.213   4.1128  157.198   67.875  147.223   2.4410  135.831   40.562 11.39163 40.63500 
1 1 1   -1  -21    5 f  109.962   3.0494   69.350   3.8376   87.710   4.8778   39.526   6.2168  123.625   3.4476   82.406   6.6485 41.21960 7.489244 
1 1 1   -1  -21    6 f   14.472   7.1660 -10.1902   4.4297  -0.0727   6.2563 -20.3611   6.2728   26.672   11.441   15.145   7.6437 11.52787 13.75924 
1 1 1   -1  -21    7 o  123.511   1.1052   87.318   1.5622  126.926   2.8315   69.985   1.8731  148.884   1.6618  110.562   1.4803 38.32236 2.225492 
1 1 1   -1  -21    8 o   87.477   2.5539   43.856   2.5568   73.427   4.3732   28.500   3.1515  113.124   3.3779   70.335   3.9309 42.78931 5.182898 
1 1 1   -1  -21    9 o  211.390   1.9714  255.937   4.7692  250.135   7.5306  259.823   6.1627  208.831   3.1509  212.926   2.5290 -4.094376 4.040273 
1 1 1   -1  -21   10 o  192.140   1.7503  211.406   3.8487  239.029   6.5812  197.049   4.7446  204.190   2.8163  185.458   2.2354 18.73167 3.595608 
1 1 1   -1  -21   11 o   48.070   7.6788   13.729   4.0823   11.103   6.1791   15.762   5.4380   42.714   12.093   51.126   9.6478 -8.411766 15.47021 
1 1 1   -1  -21   12 f   33.311   10.007   6.5804   4.1222   12.253   7.4756   4.1018   4.9414   44.936   13.471   29.607   10.974 15.32912 17.37479 
1 1 1   -1  -20    1 o  127.078   6.5614   93.396   9.5100  138.194  105.870   93.031   9.5486  125.141   49.630  126.821   6.6017 -1.679787 50.06727 
1 1 1   -1  -20    2 o  202.692   3.3075  235.550   7.6725  235.259   7.7065  268.324   81.807  202.564   3.3243  191.019   38.746 11.54518 38.88852 
1 1 1   -1  -20    3 o   69.368   5.6377   27.865   4.4369   25.950   5.2162   32.876   8.4380   66.716   6.9329   74.490   10.163 -7.773888 12.30266 
1 1 1   -1  -20    4 o  119.987   2.3833   82.461   3.2727   94.887   4.0552   59.254   5.5421  128.689   2.7534  101.564   4.7680 27.12466 5.505957 
1 1 1   -1  -20    5 o  116.383   2.1689   77.570   2.8888   76.730   4.0239   78.465   4.1499  115.707   3.0387  117.004   3.0991 -1.297073 4.340301 
1 1 1   -1  -20    6 o   28.543   9.3819   4.5398   3.5457   14.569   5.2239  -4.0273   4.8282   49.252   9.6128   19.582   9.0717 29.66954 13.21746 
1 1 1   -1  -20    7 o   52.161   4.6503   15.751   2.7469   1.2927   3.8289   31.086   3.9432   23.001   9.3292   73.411   4.7184 -50.40984 10.45452 
1 1 1   -1  -20    8 o  108.624   1.1462   67.534   1.4249   81.303   2.9635   63.393   1.6250  119.146   2.1733  105.236   1.3493 13.91013 2.558097 
1 1 1   -1  -20    9 o  126.601   1.0480   91.735   1.5185  100.206   3.1055   89.073   1.7407  132.279   2.0514  124.746   1.2193 7.532524 2.386365 
1 1 1   -1  -20   10 f  170.276   0.9395  165.939   1.8308  146.000   4.1516  170.753   2.0399  159.651   2.2722  172.725   1.0320 -13.07347 2.495535 
1 1 1   -1  -20   11 o  210.777   31.604  308.096   73.886  308.096   73.886   0.0000   0.0000  210.777   31.604  ?   ?  0.000000 31.60387 
1 1 1   -1  -20   12 o  110.583   1.2423   69.998   1.5723   36.671   40.190   70.049   1.5735   79.407   30.850  110.624   1.2428 -31.21661 30.87495 
1 1 1   -1  -20   13 o   82.567   2.0444   39.046   1.9318   15.808   5.5735   42.219   2.0595   51.207   9.8682   85.854   2.0961 -34.64702 10.08834 
1 1 1   -1  -20   14 o  163.405   3.4340  153.199   6.4220  153.803   6.4465   74.203   73.703  163.726   3.4404  100.139   40.812 63.58742 40.95679 
1 1 1   -1  -19    1 o   99.261   2.3981   56.417   2.7242   60.322   2.9114   28.944   7.7223  102.636   2.4786   70.054   9.9084 32.58182 10.21372 
1 1 1   -1  -19    2 o  254.086   5.6334  370.716   16.381   0.0000   0.0000  370.716   16.381  ?   ?   254.086   5.6334 0.000000 5.633425 
1 1 1   -1  -19    3 o  109.373   2.0730   68.483   2.5948   74.225   2.9635   49.619   5.3718  113.860   2.2743   92.854   5.0742 21.00580 5.560544 
1 1 1   -1  -19    4 o  142.756   1.3311  116.638   2.1747  153.277   3.4874   93.326   2.7817  163.634   1.8622  127.684   1.9036 35.95073 2.663014 
1 1 1   -1  -19    5 o   66.930   4.3579   25.794   3.3199   15.305   4.8355   35.147   4.5661   50.827   8.6209   78.093   5.1376 -27.26538 10.03570 
1 1 1   -1  -19    6 f  140.073   0.8461  112.282   1.3563  108.517   2.0087  115.437   1.8388  137.697   1.2746  142.023   1.1313 -4.325211 1.704289 
1 1 1   -1  -19    7 o   96.970   1.2543   53.817   1.3920   72.298   2.8327   47.934   1.5983  112.371   2.2027   91.512   1.5261 20.85949 2.679724 
1 1 1   -1  -19    8 o  130.358   0.9299   97.250   1.3873  100.265   2.4426   95.814   1.6856  132.348   1.6126  129.389   1.1383 2.959839 1.973925 
1 1 1   -1  -19    9 o  159.423   0.9171  145.452   1.6733  153.699   50.954  145.443   1.6742  152.626   30.240  159.418   0.9176 -6.792282 30.25431 
1 1 1   -1  -19   10 f  145.452   0.8015  121.074   1.3343  128.234   2.5517  118.380   1.5653  149.673   1.4897  143.822   0.9510 5.851242 1.767345 
1 1 1   -1  -19   11 o   84.781   4.1363   41.245   4.0133   41.037   4.0203  100.773   68.057   84.566   4.1540  116.630   41.059 -32.06419 41.26861 
1 1 1   -1  -19   12 o  209.723   3.2013  252.137   7.6837  252.211   7.7161  243.429   83.905  209.752   3.2144  178.444   41.816 31.30795 41.93929 
1 1 1   -1  -19   13 o  111.718   1.5665   71.451   2.0028   25.329   4.8136   81.108   2.2025   65.968   6.4586  119.026   1.6169 -53.05777 6.657955 
1 1 1   -1  -19   14 o  148.615   0.8403  126.401   1.4291  140.514   5.0513  125.174   1.4900  156.582   2.8188  147.890   0.8803 8.691513 2.953093 
1 1 1   -1  -19   15 o   90.813   1.1926   47.206   1.2395   18.195   6.1503   48.434   1.2655   54.985   10.147   91.987   1.2020 -37.00237 10.21838 
1 1 1   -1  -19   16 o   70.113   2.5139   28.169   2.0171   54.489   5.4931   24.067   2.1687   97.192   4.9548   64.790   2.9247 32.40207 5.753640 
1 1 1   -1  -18    1 f  419.026   6.1876  1007.92   29.673  1062.43   42.097  954.090   41.832  429.588   8.5626  406.972   8.9815 22.61536 12.40909 
1 1 1   -1  -18    2 o  259.631   3.5698  386.113   10.607  445.048   15.210  330.321   14.799  278.633   4.7699  239.988   5.3883 38.64465 7.196223 
1 1 1   -1  -18    3 o  380.232   5.6263  829.276   24.483  842.892   34.624  815.659   34.625  382.899   7.9013  376.633   8.0329 6.265839 11.26756 
1 1 1   -1  -18    4 o  235.619   2.6713  317.846   7.2034  348.675   10.537  290.798   9.8699  246.720   3.7318  225.309   3.8277 21.41112 5.345814 
1 1 1   -1  -18    5 o  125.047   1.0854   89.486   1.5533   96.954   3.5279   87.690   1.7300  130.139   2.3687  123.785   1.2212 6.354683 2.664930 
1 1 1   -1  -18    6 o  137.976   1.0273  108.945   1.6222   99.107   47.803  108.956   1.6231  124.418   33.023  137.983   1.0278 -13.56479 33.03876 
1 1 1   -1  -18    7 o  131.598   0.9796   99.106   1.4753   92.466   2.9470  101.327   1.7043  127.098   2.0260  133.063   1.1191 -5.964943 2.314549 
1 1 1   -1  -18    8 o   96.647   3.6940   53.511   4.0859   53.598   4.0973   38.084   54.620   96.726   3.7014   91.333   35.829 5.392555 36.02011 
1 1 1   -1  -18    9 o   23.820   10.686  -2.7790   6.0433  -2.2407   6.0902 -37.3008   48.771   24.417   10.856   61.076   28.476 -36.65868 30.47516 
1 1 1   -1  -18   10 o  145.841   1.5026  121.739   2.5080  121.739   2.5080   0.0000   0.0000  145.841   1.5026  ?   ?  0.000000 1.502620 
1 1 1   -1  -18   11 o  103.013   1.1664   60.733   1.3752   48.865   3.8036   62.518   1.4749   92.337   3.5993  104.515   1.2331 -12.17757 3.804696 
1 1 1   -1  -18   12 f   88.618   1.2801   44.947   1.2983   27.487   4.4368   46.582   1.3577   68.926   5.6750   90.214   1.3150 -21.28826 5.825321 
1 1 1   -1  -18   13 o  124.042   0.9145   88.057   1.2982   76.657   5.1992   88.815   1.3407  115.606   3.9297  124.575   0.9404 -8.968628 4.040634 
1 1 1   -1  -18   14 o  178.326   0.8926  181.994   1.8217  144.157   53.728  182.038   1.8227  143.683   33.321  178.348   0.8930 -34.66464 33.33275 
1 1 1   -1  -18   15 o  237.623   3.6625  323.891   9.9601  323.891   9.9601   0.0000   0.0000  237.623   3.6625  ?   ?  0.000000 3.662505 
1 1 1   -1  -18   16 o   71.336   3.0850   29.174   2.5186   21.841   38.915   29.205   2.5239   71.870   29.515   71.374   3.0898 0.4959946 29.67583 
1 1 1   -1  -18   17 o  186.052   0.8735  198.110   1.8600  222.789   6.0438  195.528   1.9548  197.166   2.6784  184.834   0.9241 12.33209 2.833368 
1 1 1   -1  -17    1 o  177.297   1.0939  179.890   2.2196  180.097   2.3269  177.799   7.3954  177.399   1.1461  176.193   3.6675 1.205444 3.842427 
1 1 1   -1  -17    2 o  191.491   1.7945  209.871   3.9327  201.870   4.5689  232.750   7.7261  187.798   2.1258  201.609   3.3485 -13.81041 3.966320 
1 1 1   -1  -17    3 o  242.642   3.7784  337.187   10.492  337.187   10.492   0.0000   0.0000  242.642   3.7784  ?   ?  0.000000 3.778441 
1 1 1   -1  -17    4 o  121.093   1.2589   83.917   1.7446   76.122   50.152   83.926   1.7457  111.352   35.173  121.100   1.2596 -9.748077 35.19589 
1 1 1   -1  -17    5 o  147.059   0.7991  123.755   1.3449  141.697   2.1803  112.736   1.7087  157.354   1.2107  140.357   1.0637 16.99699 1.611634 
1 1 1   -1  -17    6 o  139.470   1.1569  111.318   1.8466  111.318   1.8466   0.0000   0.0000  139.470   1.1569  ?   ?  0.000000 1.156912 
1 1 1   -1  -17    7 o   94.196   1.1883   50.777   1.2810   68.499   4.0399   48.796   1.3507  109.377   3.2273   92.340   1.2781 17.03773 3.471209 
1 1 1   -1  -17    8 o   67.403   1.5334   26.001   1.1829   61.629   3.6201   21.742   1.2516  103.750   3.0489   61.635   1.7743 42.11445 3.527587 
1 1 1   -1  -17    9 o  267.502   3.0755  409.719   9.4155  457.990   14.598  375.330   12.321  282.723   4.5115  255.963   4.2061 26.76028 6.168039 
1 1 1   -1  -17   10 o  164.803   1.6351  155.446   3.0840  155.446   3.0840   0.0000   0.0000  164.803   1.6351  ?   ?  0.000000 1.635120 
1 1 1   -1  -17   11 o  190.042   1.3523  206.697   2.9412  213.749   5.3361  203.619   3.5250  193.225   2.4130  188.616   1.6330 4.609558 2.913661 
1 1 1   -1  -17   12 o   11.841   5.8888  -7.8371   3.1211   5.9120   5.8834 -13.2218   3.6819   34.136   12.066   11.210   5.6804 22.92618 13.33650 
1 1 1   -1  -17   13 o  189.456   0.7881  205.406   1.7089  230.358   5.8371  203.067   1.7872  200.564   2.5430  188.373   0.8290 12.19145 2.674712 
1 1 1   -1  -17   14 o  118.138   1.8567   79.901   2.5104   79.901   2.5104   0.0000   0.0000  118.138   1.8567  ?   ?  0.000000 1.856736 
1 1 1   -1  -17   15 o   39.724   6.8722   9.3522   3.0112   22.344   5.3863   3.4457   3.6317   61.719   7.7997   26.416   9.4649 35.30268 12.26452 
1 1 1   -1  -17   16 o  238.001   3.4834  324.819   9.4881  340.395   80.573  324.600   9.5546  223.206   32.495  237.917   3.5091 -14.71060 32.68421 
1 1 1   -1  -17   17 o  299.148   3.7690  513.459   12.903  579.352   19.372  460.910   17.300  317.336   5.3340  283.044   5.3405 34.29227 7.548072 
1 1 1   -1  -17   18 o  157.458   0.9663  141.900   1.7413  117.049   4.6611  145.931   1.8772  142.900   2.8501  159.677   1.0272 -16.77722 3.029566 
1 1 1   -1  -16    1 o  176.614   0.8719  178.498   1.7623  174.764   1.8537  213.555   5.6799  174.756   0.9269  193.149   2.5695 -18.39322 2.731561 
1 1 1   -1  -16    2 o  100.877   1.4676   58.237   1.6943   74.773   46.073   58.215   1.6954  110.420   33.519  100.858   1.4688 9.561882 33.55122 
1 1 1   -1  -16    3 o   84.962   1.3132   41.309   1.2769   47.315   1.4197   15.895   2.9207   90.927   1.3643   52.443   4.9239 38.48467 5.109460 
1 1 1   -1  -16    4 o  297.658   5.4805  507.729   18.670  507.092   18.949  528.886  109.196  297.464   5.5661  294.858   32.921 2.605774 33.38811 
1 1 1   -1  -16    5 o  236.616   2.5609  320.474   6.9348  305.061   9.8703  335.500   9.7455  230.816   3.7365  242.066   3.5178 -11.25075 5.131896 
1 1 1   -1  -16    6 o  148.048   0.6831  125.425   1.1574  127.026   1.8258  124.349   1.4965  148.988   1.0708  147.411   0.8871 1.577087 1.390490 
1 1 1   -1  -16    7 o  360.305   7.0432  744.610   29.043  744.610   29.043   0.0000   0.0000  360.305   7.0432  ?   ?  0.000000 7.043159 
1 1 1   -1  -16    8 o  397.231   5.6872  904.346   25.855  929.848   36.896  879.743   36.240  402.483   8.0101  391.477   8.0889 11.00604 11.38384 
1 1 1   -1  -16    9 o  335.221   6.2392  644.291   23.936  644.291   23.936   0.0000   0.0000  335.221   6.2392  ?   ?  0.000000 6.239180 
1 1 1   -1  -16   10 o  254.013   2.8196  369.371   8.1969  406.790   12.536  341.424   10.834  266.505   4.1101  244.168   3.8770 22.33694 5.650108 
1 1 1   -1  -16   11 o  148.810   0.6790  126.720   1.1565  107.382   1.8580  138.950   1.4776  136.982   1.1852  155.825   0.8285 -18.84259 1.446076 
1 1 1   -1  -16   12 o  169.509   0.7558  164.427   1.4663  145.370   2.9302  170.793   1.6936  159.373   1.6065  172.759   0.8566 -13.38588 1.820608 
1 1 1   -1  -16   13 o   97.091   1.1635   53.949   1.2928   40.952   4.4258   55.161   1.3518   84.397   4.5994   98.176   1.2031 -13.77902 4.754176 
1 1 1   -1  -16   14 o  142.352   0.7184  115.963   1.1704  127.232   1.9937  110.037   1.4458  149.102   1.1683  138.665   0.9110 10.43733 1.481554 
1 1 1   -1  -16   15 o  188.122   0.8750  202.531   1.8838  176.675   60.826  202.555   1.8847  162.155   33.869  188.134   0.8753 -25.97894 33.88013 
1 1 1   -1  -16   16 o  154.475   0.8737  136.563   1.5447  149.334   3.5129  133.502   1.7199  161.502   1.9006  152.731   0.9840 8.770584 2.140177 
1 1 1   -1  -16   17 o  163.505   0.8582  152.998   1.6059  132.768   3.9608  156.979   1.7568  152.255   2.2731  165.617   0.9269 -13.36221 2.454786 
1 1 1   -1  -16   18 o   34.900   9.3502   7.3289   3.8099   14.825   7.3564   4.5811   4.4537   49.233   12.901   29.796   10.502 19.43650 16.63486 
1 1 1   -1  -16   19 o   61.011   4.7540   21.530   3.2933   34.068   6.2187   16.644   3.8823   76.413   7.1958   53.308   6.4980 23.10402 9.695589 
1 1 1   -1  -15    1 o  389.682   5.5188  870.068   24.612  851.981   34.567  888.665   35.052  385.356   7.8379  393.572   7.7820 -8.216034 11.04500 
1 1 1   -1  -15    2 o  436.995   6.6324  1094.73   33.170  1042.56   47.065  1146.22   46.755  426.025   9.6531  446.790   9.1438 -20.76520 13.29628 
1 1 1   -1  -15    3 o   87.278   1.1071   43.591   1.1059   45.441   1.3743   40.192   1.8627   89.109   1.3476   83.802   1.9422 5.307617 2.363929 
1 1 1   -1  -15    4 o  299.307   4.0012  512.954   13.706  515.186   19.561  510.802   19.210  299.859   5.6999  298.586   5.6215 1.273285 8.005654 
1 1 1   -1  -15    5 o  162.997   0.6101  152.032   1.1381  176.082   1.7969  135.922   1.4707  175.415   0.8951  154.118   0.8338 21.29651 1.223290 
1 1 1   -1  -15    6 o  247.103   2.6955  349.504   7.6227  341.495   10.980  356.956   10.591  244.216   3.9284  249.691   3.7063 -5.475571 5.400826 
1 1 1   -1  -15    7 o  244.864   2.4069  343.179   6.7449  352.652   10.088  335.521   9.0705  248.186   3.5516  242.092   3.2738 6.093964 4.830307 
1 1 1   -1  -15    8 o  237.798   3.6765  323.764   10.006  323.764   10.006   0.0000   0.0000  237.798   3.6765  ?   ?  0.000000 3.676499 
1 1 1   -1  -15    9 o  444.962   6.2612  1134.86   31.884  1270.71   46.324  1012.56   43.952  470.493   8.6030  419.905   9.1460 50.58780 12.55631 
1 1 1   -1  -15   10 o  433.487   6.0737  1077.06   30.132  1120.85   43.107  1035.21   42.135  441.858   8.5244  424.620   8.6705 17.23807 12.15913 
1 1 1   -1  -15   11 o  263.066   3.0488  396.180   9.1791  358.951   12.944  433.840   13.019  250.335   4.5180  275.235   4.1330 -24.89984 6.123252 
1 1 1   -1  -15   12 o  329.677   4.4536  622.587   16.803  626.825   23.739  618.332   23.788  330.627   6.2736  328.374   6.3299 2.253510 8.912142 
1 1 1   -1  -15   13 o  157.134   0.6853  141.294   1.2324  149.734   1.9403  135.586   1.5956  161.757   1.0481  153.926   0.9057 7.830170 1.385249 
1 1 1   -1  -15   14 o  264.818   4.4739  401.904   13.559  364.462   91.560  402.744   13.710  240.118   34.292  265.090   4.5191 -24.97165 34.58885 
1 1 1   -1  -15   15 o  165.413   0.7680  156.578   1.4538  167.563   2.5613  151.357   1.7658  171.107   1.3080  162.629   0.9488 8.478363 1.615833 
1 1 1   -1  -15   16 o   74.413   2.9082   31.719   2.4767   23.883   5.0562   34.192   2.8409   64.035   7.0141   77.251   3.2133 -13.21649 7.715118 
1 1 1   -1  -15   17 o   25.704   8.9327   3.4342   3.2160  -7.3270   5.5562   8.8557   3.9437   19.101   9.1150   38.345   9.1197 -19.24345 12.89388 
1 1 1   -1  -15   18 o  133.088   1.0377  101.375   1.5806   65.855   4.1300  107.470   1.7109  107.172   3.3672  137.030   1.0910 -29.85764 3.539508 
1 1 1   -1  -15   19 o  208.609   2.0904  249.233   4.9908  201.273   7.5759  286.004   6.6336  187.317   3.5340  223.417   2.5944 -36.09953 4.384037 
1 1 1   -1  -15   20 o   64.739   4.1262   24.170   3.0412   48.317   7.0726   18.693   3.3685   91.168   6.8281   56.743   5.2465 34.42504 8.610986 
1 1 1   -1  -14    1 o  447.709   6.6980  1148.82   34.319  1175.72   48.718  1122.32   48.354  452.570   9.4059  442.152   9.5557 10.41763 13.40830 
1 1 1   -1  -14    2 o  838.619   13.728  4050.16  131.755  3988.00  186.172  4112.52  186.487  829.415   19.613  842.413   19.343 -12.99811 27.54677 
1 1 1   -1  -14    3 o  336.506   4.5195  648.402   17.405  640.034   24.608  656.779   24.622  334.213   6.4337  338.562   6.3545 -4.349487 9.042777 
1 1 1   -1  -14    4 o  152.805   0.6748  133.614   1.1801  148.980   1.7652  121.196   1.5869  161.352   0.9559  145.530   0.9528 15.82120 1.349674 
1 1 1   -1  -14    5 o  150.503   0.5974  129.617   1.0290  126.982   1.5866  131.529   1.3519  148.964   0.9306  151.608   0.7791 -2.644608 1.213740 
1 1 1   -1  -14    6 o  304.429   4.0766  530.612   14.203  512.783   20.055  548.553   20.117  299.184   5.8570  309.453   5.6804 -10.26944 8.159155 
1 1 1   -1  -14    7 o  246.097   2.6419  346.645   7.4408  340.468   10.600  352.646   10.447  243.863   3.7980  248.190   3.6781 -4.326843 5.287125 
1 1 1   -1  -14    8 o  313.384   3.7056  562.255   13.290  603.824   19.442  525.792   18.209  324.682   5.2322  302.976   5.2515 21.70602 7.413127 
1 1 1   -1  -14    9 o  343.938   36.556  717.423  141.685   0.0000   0.0000  717.423  141.685  ?   ?   343.938   36.556 0.000000 36.55563 
1 1 1   -1  -14   10 o  192.125   0.9573  211.229   2.1049  207.109   4.0996  212.703   2.4529  190.233   1.8830  192.794   1.1117 -2.560532 2.186687 
1 1 1   -1  -14   11 o  296.124   3.7249  502.072   12.624  515.584   18.202  489.549   17.522  299.994   5.3015  292.326   5.2376 7.668304 7.452403 
1 1 1   -1  -14   12 o  271.434   4.9930  422.067   15.510  422.067   15.510   0.0000   0.0000  271.434   4.9930  ?   ?  0.000000 4.992959 
1 1 1   -1  -14   13 o   64.079   2.6923   23.505   1.9744   17.115   2.6158   31.964   3.0098   54.501   4.2269   74.716   3.5199 -20.21545 5.500556 
1 1 1   -1  -14   14 o  522.158   8.0797  1566.08   48.283  1692.79   68.998  1444.49   67.589  541.955   11.124  500.409   11.802 41.54578 16.21838 
1 1 1   -1  -14   15 o  424.702   6.4431  1035.26   31.317  1061.33   45.025  1010.82   43.588  429.357   9.1629  419.035   9.0890 10.32245 12.90614 
1 1 1   -1  -14   16 o  113.965   1.1068   74.329   1.4436   43.904   3.0465   83.138   1.6393   87.554   3.0404  120.527   1.1884 -32.97385 3.264420 
1 1 1   -1  -14   17 o  154.098   0.9086  135.897   1.6023   94.665   3.0075  152.240   1.8934  128.587   2.0437  163.099   1.0144 -34.51192 2.281563 
1 1 1   -1  -14   18 o  128.020   1.0752   93.800   1.5753   91.054   3.4943   94.500   1.7648  126.086   2.4215  128.494   1.2001 -2.408226 2.702587 
1 1 1   -1  -14   19 f  170.530   0.9866  166.435   1.9255  195.975   6.9403  163.972   2.0041  184.879   3.2801  169.262   1.0346 15.61757 3.439428 
1 1 1   -1  -14   20 o  107.896   2.3405   66.692   2.8901   74.861   6.5832   64.742   3.2166  114.076   5.0425  106.290   2.6443 7.786301 5.693740 
1 1 1   -1  -14   21 o   99.768   3.2329   57.102   3.6914   35.171   7.1913   64.947   4.3013   77.350   8.2510  106.376   3.5331 -29.02569 8.975604 
1 1 1   -1  -13    1 o  474.444   7.0250  1290.36   38.145  1325.67   54.177  1255.66   53.715  480.478   9.8524  467.586   10.038 12.89151 14.06509 
1 1 1   -1  -13    2 o  587.712   9.2067  1982.17   61.925  1999.58   87.785  1964.94   87.367  589.446   13.013  584.304   13.065 5.141174 18.43995 
1 1 1   -1  -13    3 o  153.381   0.5825  134.622   1.0224  128.510   1.4741  140.289   1.4193  149.858   0.8595  156.575   0.7921 -6.717590 1.168831 
1 1 1   -1  -13    4 o  424.073   5.9925  1030.20   29.083  1071.54   41.541  990.454   40.731  432.272   8.3970  415.577   8.5640 16.69467 11.99381 
1 1 1   -1  -13    5 o  436.602   6.4451  1092.10   32.204  1006.48   44.919  1182.66   46.195  418.857   9.3705  454.097   8.8889 -35.23962 12.91586 
1 1 1   -1  -13    6 o  125.585   0.6723   90.250   0.9662   90.141   1.4513   90.337   1.2949  125.508   1.0104  125.644   0.9005 -0.1362915 1.353480 
1 1 1   -1  -13    7 o   87.682   0.7547   43.994   0.7574   30.439   1.1832   53.402   0.9858   72.933   1.4176   96.602   0.8916 -23.66981 1.674672 
1 1 1   -1  -13    8 o  145.397   0.7590  120.973   1.2630  119.708   38.986  120.974   1.2637  141.333   25.018  145.398   0.7594 -4.065094 25.02976 
1 1 1   -1  -13    9 o  323.857   6.1898  600.911   22.942  638.483  121.888  599.531   23.360  326.855   33.038  323.477   6.3099 3.377594 33.63494 
1 1 1   -1  -13   10 o  311.120   5.7351  554.523   20.420   0.0000   0.0000  554.523   20.420  ?   ?   311.120   5.7351 0.000000 5.735086 
1 1 1   -1  -13   11 o  200.998   1.0059  231.188   2.3138  185.520   55.115  231.269   2.3159  175.405   28.428  201.033   1.0066 -25.62755 28.44632 
1 1 1   -1  -13   12 o  343.023   6.4692  674.433   25.396  651.413  128.255  675.373   25.910  328.069   34.685  343.251   6.5955 -15.18237 35.30696 
1 1 1   -1  -13   13 f  231.242   2.9260  306.102   7.7435  275.026   71.566  306.470   7.7892  213.196   30.174  231.381   2.9415 -18.18544 30.31676 
1 1 1   -1  -13   14 o  364.450   5.0906  761.016   21.233  796.436   30.300  726.843   29.762  372.612   7.1054  355.935   7.3062 16.67654 10.19151 
1 1 1   -1  -13   15 o  283.984   3.3098  461.774   10.757  474.625   15.393  449.509   15.038  287.818   4.6733  280.098   4.6913 7.719940 6.621761 
1 1 1   -1  -13   16 o   63.897   3.4993   23.454   2.5492  -4.0012   4.4446   36.914   3.1119   18.617   8.6521   80.283   3.3869 -61.66602 9.291401 
1 1 1   -1  -13   17 o  171.971   0.9135  169.245   1.7980  155.214   3.9473  172.919   2.0197  164.660   2.0947  173.826   1.0152 -9.166565 2.327738 
1 1 1   -1  -13   18 o  115.737   1.5650   76.675   2.0730   79.834   5.7038   76.194   2.2251  117.977   4.2244  115.371   1.6852 2.605980 4.548175 
1 1 1   -1  -13   19 o   81.123   4.4639   37.897   4.1284 -12.1626   6.9084   65.704   5.1489   19.658   9.5705  106.997   4.2048 -87.33966 10.45349 
1 1 1   -1  -13   20 o   93.365   3.7339   50.019   3.9897   50.770   8.1296   49.780   4.5791   93.345   7.6781   93.100   4.2976 0.2444992 8.798986 
1 1 1   -1  -13   21 f   45.990   12.689   12.944   6.8964   11.716   6.9393  111.333   62.119   43.976   12.929  116.847   39.295 -72.87061 41.36729 
1 1 1   -1  -13   22 o   89.390   4.3884   45.961   4.4894   95.226   7.5793   19.334   5.5721  128.544   5.1521   56.904   8.8434 71.64000 10.23470 
1 1 1   -1  -12    1 o  191.795   0.9314  210.503   2.0445  197.013   2.7787  226.427   3.0189  185.544   1.3086  198.913   1.3261 -13.36897 1.863055 
1 1 1   -1  -12    2 o  320.905   4.2743  589.718   15.698  572.841   22.097  606.913   22.304  316.157   6.1071  325.433   5.9886 -9.276306 8.553352 
1 1 1   -1  -12    3 o  633.020   9.6676  2301.00   70.038  2343.54   99.419  2259.09   98.684  637.752   13.621  626.108   13.772 11.64453 19.37030 
1 1 1   -1  -12    4 o  447.567   6.5258  1147.94   33.427  1097.42   46.990  1199.68   47.560  437.267   9.3899  457.230   9.0888 -19.96283 13.06815 
1 1 1   -1  -12    5 o  437.196   8.7634  1096.38   43.848  1028.57  188.258  1100.27   45.088  411.890   40.459  437.943   8.9959 -26.05328 41.44714 
1 1 1   -1  -12    6 o  162.098   0.5399  150.358   1.0015  147.141   1.5191  152.831   1.3320  160.353   0.8278  163.425   0.7122 -3.071808 1.091981 
1 1 1   -1  -12    7 o  135.550   0.8593  105.142   1.3331  105.123   1.3337  126.286   43.909  135.538   0.8598  144.802   27.502 -9.264526 27.51525 
1 1 1   -1  -12    8 o  249.702   3.5656  356.909   10.190  357.317   10.280  334.105   76.926  249.843   3.5953  237.363   28.915 12.48041 29.13806 
1 1 1   -1  -12    9 o   50.785   4.7265   14.895   2.7155   14.936   2.7212   5.1499   42.183   50.854   4.7297   71.870   30.218 -21.01583 30.58618 
1 1 1   -1  -12   10 o   52.849   3.9379   16.079   2.3647   16.079   2.3647   0.0000   0.0000   52.849   3.9379  ?   ?  0.000000 3.937886 
1 1 1   -1  -12   11 o  365.725   37.274  807.574  153.833   0.0000   0.0000  807.574  153.833  ?   ?   365.725   37.274 0.000000 37.27431 
1 1 1   -1  -12   12 o  347.057   24.759  707.900   97.697  627.195  131.296  808.019  146.237  321.719   36.294  366.091   35.343 -44.37271 50.65939 
1 1 1   -1  -12   13 o  320.061   6.3521  587.120   23.268  694.013  133.278  583.760   23.630  338.672   34.885  319.135   6.4699 19.53735 35.47996 
1 1 1   -1  -12   14 o  343.944   6.7595  678.286   26.607  709.986  139.748  677.094   27.103  340.886   36.383  343.628   6.8918 -2.742096 37.03016 
1 1 1   -1  -12   15 o  512.411   7.1297  1506.28   41.811  1554.35   59.654  1459.88   58.617  519.878   10.026  503.796   10.167 16.08215 14.27887 
1 1 1   -1  -12   16 o  624.190   10.205  2243.49   72.900  2248.88  103.153  2238.11  103.039  622.975   14.468  621.472   14.487 1.503479 20.47449 
1 1 1   -1  -12   17 f  249.552   3.1084  356.636   8.8777  349.863   12.787  362.939   12.335  247.065   4.5223  251.661   4.2828 -4.595673 6.228422 
1 1 1   -1  -12   18 o  193.847   3.6102  215.332   8.0093  214.719   8.0418  290.712   89.139  193.569   3.6301  206.689   39.116 -13.11955 39.28427 
1 1 1   -1  -12   19 o   43.936   10.043   11.648   4.9399   24.300   8.1531   4.3099   6.2094   63.592   11.631   32.107   12.215 31.48435 16.86686 
1 1 1   -1  -12   20 o  108.485   3.1845   67.472   3.9537  121.046   7.4910   46.785   4.6549  145.167   4.5089   90.251   4.5067 54.91691 6.375042 
1 1 1   -1  -12   21 o   20.683   9.6117  -4.7235   5.4844 -51.3196   9.5820   17.979   6.6884  ?   ?    54.385   11.121 0.000000 11.12101 
1 1 1   -1  -12   22 o   51.475   14.946   16.432   9.3245   16.166   9.4118   30.566   68.630   51.112   15.066   83.154   36.733 -32.04190 39.70224 
1 1 1   -1  -11    1 f  403.233   5.8882  932.371   27.173  1007.34   39.011  861.718   37.872  418.732   8.1405  387.207   8.5462 31.52533 11.80276 
1 1 1   -1  -11    2 o  333.390   6.1687  637.362   23.537  622.223  119.300  637.975   24.009  318.772   33.188  333.536   6.2897 -14.76440 33.77858 
1 1 1   -1  -11    3 o  400.454   5.7787  919.171   26.484  944.818   37.739  894.286   37.174  405.672   8.1287  394.658   8.2305 11.01373 11.56793 
1 1 1   -1  -11    4 o  197.202   1.9024  222.565   4.2935  222.179   4.3028  312.072   65.506  197.030   1.9082  229.043   25.419 -32.01315 25.49020 
1 1 1   -1  -11    5 o  205.299   1.4166  241.198   3.3284  263.132   5.4874  228.432   4.1864  214.418   2.2362  199.787   1.8309 14.63094 2.890133 
1 1 1   -1  -11    6 o  166.863   0.5325  159.327   1.0168  156.767   1.4946  161.534   1.3874  165.516   0.7890  168.013   0.7216 -2.497757 1.069201 
1 1 1   -1  -11    7 o  266.895   3.0304  407.728   9.2564  423.798   13.390  393.020   12.810  272.066   4.3004  262.001   4.2722 10.06448 6.061782 
1 1 1   -1  -11    8 o  238.354   2.3505  325.147   6.4118  299.731   8.7557  354.537   9.4153  228.831   3.3433  248.875   3.3056 -20.04407 4.701616 
1 1 1   -1  -11    9 o  184.303   0.5489  194.374   1.1578  174.341   1.5789  217.678   1.7029  174.547   0.7904  195.038   0.7629 -20.49153 1.098494 
1 1 1   -1  -11   10 o  109.653   0.6314   68.804   0.7924   65.065   1.1707   71.965   1.0764  106.631   0.9593  112.143   0.8387 -5.511642 1.274235 
1 1 1   -1  -11   11 o  397.322   8.3574  905.167   38.003  954.795  177.799  902.791   38.902  397.884   39.571  396.780   8.5668 1.104584 40.48755 
1 1 1   -1  -11   12 o  317.199   33.986  603.490  121.455   0.0000   0.0000  603.490  121.455  ?   ?   317.199   33.986 0.000000 33.98613 
1 1 1   -1  -11   13 o  344.864   6.8024  681.711   26.848  680.341   27.374  716.297  137.561  344.505   6.9430  344.413   35.403 0.9197998E-01 36.07783 
1 1 1   -1  -11   14 f  112.068   1.1011   71.871   1.4123   22.370   56.173   71.902   1.4127   87.883   35.702  112.092   1.1012 -24.20911 35.71896 
1 1 1   -1  -11   15 o  418.185   6.3462  1002.55   30.372  958.226   42.481  1048.90   43.441  408.442   9.0880  427.366   8.8818 -18.92340 12.70737 
1 1 1   -1  -11   16 o  146.158   2.1762  122.271   3.6402  122.225   3.6456  137.890   66.953  146.130   2.1798  146.729   39.147 -0.5986328 39.20728 
1 1 1   -1  -11   17 o  449.962   10.225  1166.58   52.653   0.0000   0.0000  1166.58   52.653  ?   ?   449.962   10.225 0.000000 10.22473 
1 1 1   -1  -11   18 o  317.723   5.6989  579.359   20.722   0.0000   0.0000  579.359   20.722  ?   ?   317.723   5.6989 0.000000 5.698923 
1 1 1   -1  -11   19 o  106.854   2.3416   65.382   2.8636   77.776   6.6013   62.509   3.1782  116.402   4.9553  104.470   2.6582 11.93199 5.623265 
1 1 1   -1  -11   20 o  102.975   3.5631   60.810   4.1991   89.761   7.9131   49.462   4.9542  124.917   5.5351   92.681   4.6859 32.23670 7.252232 
1 1 1   -1  -11   21 o   89.493   4.7642   46.182   4.8619   47.600   9.4690   45.674   5.6658   89.912   9.3384   88.870   5.5993 1.041817 10.88843 
1 1 1   -1  -11   22 o  152.152   5.1389  133.357   8.9484  133.303   8.9898  139.224   93.350  152.116   5.1639  118.174   46.687 33.94205 46.97141 
1 1 1   -1  -11   23 o   80.284   7.6640   37.859   6.9562   82.874   73.363   37.450   6.9877   96.946   40.236   79.824   7.7465 17.12267 40.97509 
1 1 1   -1  -10    1 o  156.131   0.5332  139.494   0.9528  126.733   1.2638  156.300   1.4503  148.817   0.7420  165.267   0.7668 -16.44983 1.067047 
1 1 1   -1  -10    2 o  375.910   7.5977  811.946   32.686  810.317   33.434  847.145  155.405  375.495   7.7801  365.265   37.719 10.23038 38.51273 
1 1 1   -1  -10    3 f  377.688   4.9017  817.594   21.188  786.396   29.735  849.769   30.197  370.097   7.0204  384.750   6.8579 -14.65277 9.814108 
1 1 1   -1  -10    4 o  253.151   2.6501  366.872   7.6779  370.019   11.027  363.911   10.697  254.176   3.7908  252.075   3.7079 2.101761 5.302702 
1 1 1   -1  -10    5 o  258.588   2.9462  382.814   8.7190  404.748   12.659  363.017   12.026  265.831   4.1610  251.754   4.1741 14.07738 5.893787 
1 1 1   -1  -10    6 o  199.035   0.6187  226.691   1.4094  231.679   2.8710  225.107   1.6177  201.208   1.2468  198.338   0.7127 2.869568 1.436101 
1 1 1   -1  -10    7 o  224.490   1.7284  288.409   4.4405  275.721   6.2427  301.403   6.3177  219.483   2.4853  229.479   2.4056 -9.996017 3.458808 
1 1 1   -1  -10    8 o  243.070   2.2878  338.145   6.3642  330.495   9.0185  345.734   8.9823  240.283   3.2795  245.763   3.1935 -5.479492 4.577560 
1 1 1   -1  -10    9 o  353.613   5.1189  716.057   20.716  778.956   29.830  657.466   28.790  368.693   7.0695  338.698   7.4274 29.99469 10.25403 
1 1 1   -1  -10   10 o  410.451   6.0552  964.964   28.444  897.268   39.635  1036.85   40.842  395.582   8.7548  425.274   8.3916 -29.69174 12.12709 
1 1 1   -1  -10   11 o   78.419   0.8295   35.190   0.7444   36.913   1.1136   33.798   1.0010   80.316   1.2115   76.851   1.1381 3.464386 1.662244 
1 1 1   -1  -10   12 o  334.219   4.3467  639.542   16.626  685.611   23.916  596.457   23.129  345.959   6.0405  322.669   6.2632 23.28952 8.701437 
1 1 1   -1  -10   13 o  413.253   7.8244  979.254   37.005  987.054   38.001  836.242  162.725  414.875   8.0035  371.222   38.879 43.65326 39.69403 
1 1 1   -1  -10   14 o  258.767   4.2474  383.430   12.579  383.430   12.579   0.0000   0.0000  258.767   4.2474  ?   ?  0.000000 4.247418 
1 1 1   -1  -10   15 o  535.977   10.940  1652.31   67.104  1449.08  274.341  1665.25   69.206  475.260   51.249  537.994   11.240 -62.73444 52.46745 
1 1 1   -1  -10   16 o  465.873   6.8501  1244.83   36.523  1249.52   51.757  1240.18   51.545  466.208   9.7005  464.462   9.6971 1.745270 13.71614 
1 1 1   -1  -10   17 f  621.806   13.306  2235.57   94.689   0.0000   0.0000  2235.57   94.689  ?   ?   621.806   13.306 0.000000 13.30592 
1 1 1   -1  -10   18 o  270.581   3.6330  419.373   11.250  418.841   16.585  419.827   15.312  270.248   5.3623  270.611   4.9441 -0.3626404 7.293755 
1 1 1   -1  -10   19 o  164.219   1.5269  154.356   2.8697  117.429   6.7335  162.551   3.1722  143.121   4.1109  168.518   1.6448 -25.39702 4.427776 
1 1 1   -1  -10   20 o  202.503   2.2916  234.846   5.3109  221.054   10.784  239.263   6.1022  196.196   4.8027  204.373   2.6090 -8.177521 5.465551 
1 1 1   -1  -10   21 o  141.339   2.7133  114.484   4.3889   61.719   8.3472  134.644   5.1596  103.083   7.1191  153.258   2.9417 -50.17560 7.702963 
1 1 1   -1  -10   22 o  119.446   6.6955   82.811   9.1159   82.811   9.1159   0.0000   0.0000  119.446   6.6955  ?   ?  0.000000 6.695507 
1 1 1   -1  -10   23 o  107.540   4.4928   66.578   5.5295   36.277   10.785   77.384   6.4404   76.917   12.694  115.881   4.8563 -38.96391 13.59157 
1 1 1   -1   -9    1 o  223.005   1.6580  284.623   4.2314  259.339   5.5618  319.368   6.5200  212.854   2.2832  236.203   2.4119 -23.34923 3.321169 
1 1 1   -1   -9    2 o   80.382   0.7034   36.974   0.6471   26.243   0.8826   49.451   0.9517   67.718   1.1388   92.959   0.8945 -25.24078 1.448113 
1 1 1   -1   -9    3 o  207.658   0.9454  246.768   2.2468  244.015   3.3179  249.100   3.0535  206.489   1.4040  208.632   1.2788 -2.142548 1.899130 
1 1 1   -1   -9    4 o  178.781   0.4901  182.901   1.0028  182.513   1.4550  183.252   1.3841  178.589   0.7119  178.951   0.6758 -0.3613434 0.9816017 
1 1 1   -1   -9    5 o  223.034   1.6077  284.698   4.1038  295.015   6.1370  276.354   5.5192  227.017   2.3621  219.725   2.1948 7.291626 3.224410 
1 1 1   -1   -9    6 o  193.878   0.5111  215.097   1.1341  205.842   1.5802  224.925   1.6284  189.660   0.7280  198.257   0.7177 -8.596848 1.022310 
1 1 1   -1   -9    7 o  254.753   3.5056  371.601   10.221  371.601   10.221   0.0000   0.0000  254.753   3.5056  ?   ?  0.000000 3.505614 
1 1 1   -1   -9    8 o  237.037   2.1213  321.572   5.7546  327.585   8.3178  316.051   7.9700  239.220   3.0382  234.973   2.9637 4.246994 4.244314 
1 1 1   -1   -9    9 o  159.253   0.6778  145.127   1.2354  145.127   1.2354   0.0000   0.0000  159.253   0.6778  ?   ?  0.000000 0.6778364 
1 1 1   -1   -9   10 o  467.771   10.225  1255.91   54.739  1255.91   54.739   0.0000   0.0000  467.771   10.225  ?   ?  0.000000 10.22500 
1 1 1   -1   -9   11 o  775.829   11.576  3456.76  102.779  3769.52  147.051  3158.05  143.710  808.880   15.885  740.019   16.969 68.86078 23.24362 
1 1 1   -1   -9   12 o  357.721   6.9315  733.211   28.377  733.402   28.987  728.819  139.066  357.757   7.0797  349.385   35.262 8.371857 35.96523 
1 1 1   -1   -9   13 f  299.480   5.4508  513.690   18.682  513.266   18.888  532.846  126.869  299.354   5.5132  296.440   38.291 2.913635 38.68538 
1 1 1   -1   -9   14 o  212.670   1.8031  258.839   4.3886  247.400   6.7187  267.352   5.7960  207.899   2.8238  216.130   2.3432 -8.230621 3.669407 
1 1 1   -1   -9   15 f  394.790   5.8364  893.127   26.370  815.035   36.847  975.119   37.756  376.833   8.5438  412.259   8.0023 -35.42581 11.70613 
1 1 1   -1   -9   16 o  161.919   0.9254  150.030   1.7148  185.506   6.5848  147.449   1.7761  180.007   3.1963  160.519   0.9668 19.48776 3.339359 
1 1 1   -1   -9   17 o  329.710   4.6351  622.799   17.490  653.724   25.435  595.060   24.089  337.592   6.5832  322.094   6.5349 15.49783 9.275943 
1 1 1   -1   -9   18 o  507.760   7.8658  1481.60   45.709  1512.84   65.255  1451.52   64.045  511.993   11.137  501.501   11.159 10.49173 15.76523 
1 1 1   -1   -9   19 o  169.671   1.5604  164.773   3.0300  144.880   9.0762  167.268   3.2144  158.930   4.9900  170.949   1.6430 -12.01956 5.253533 
1 1 1   -1   -9   20 o  182.319   2.3172  190.352   4.8349  141.605   10.480  203.532   5.4495  156.939   5.8349  188.512   2.5259 -31.57327 6.358146 
1 1 1   -1   -9   21 o   97.539   10.435   56.180   11.468   56.396   11.566   43.593   88.256   97.706   10.508   95.992   42.054 1.714027 43.34697 
1 1 1   -1   -9   22 o  205.507   3.2352  242.302   7.6090  178.642   87.405  242.788   7.6380  135.512   46.599  205.711   3.2443 -70.19925 46.71144 
1 1 1   -1   -9   23 o   38.159   11.921   8.6827   5.7770 -42.4559   11.902   24.443   6.6075   19.892   10.094   63.915   9.3064 -44.02245 13.72954 
1 1 1   -1   -9   24 o  101.973   4.9986   60.048   5.8335   19.595   11.146   75.311   6.8461   55.167   16.428  114.148   5.2406 -58.98119 17.24396 
1 1 1   -1   -8    1 o  423.487   5.9339  1027.77   28.759  1046.00   40.844  1009.83   40.502  426.915   8.3597  419.457   8.4370 7.457550 11.87721 
1 1 1   -1   -8    2 o  406.835   5.5660  948.407   25.915  874.527   36.075  1027.19   37.253  390.375   8.0747  423.134   7.6929 -32.75998 11.15261 
1 1 1   -1   -8    3 o  350.343   4.8733  703.143   19.539  672.408   27.410  734.898   27.861  342.396   6.9949  357.975   6.8006 -15.57944 9.755905 
1 1 1   -1   -8    4 o  387.404   4.7981  859.833   21.273  853.013   30.054  866.681   30.116  385.631   6.8097  388.714   6.7696 -3.082764 9.602073 
1 1 1   -1   -8    5 o  181.395   0.4862  188.288   1.0094  179.722   1.4268  196.873   1.4282  177.219   0.7035  185.482   0.6728 -8.263672 0.9734313 
1 1 1   -1   -8    6 o  237.074   3.2597  321.834   8.8442  321.834   8.8442   0.0000   0.0000  237.074   3.2597  ?   ?  0.000000 3.259675 
1 1 1   -1   -8    7 o  120.582   0.6846   83.205   0.9448   45.256   26.454   83.253   0.9454   86.261   25.211  120.618   0.6849 -34.35639 25.21999 
1 1 1   -1   -8    8 o  152.028   0.4665  132.258   0.8117  124.079   1.0950  142.230   1.2092  147.252   0.6498  157.654   0.6702 -10.40265 0.9334474 
1 1 1   -1   -8    9 o  166.750   0.4993  159.113   0.9529  169.182   1.3905  150.197   1.3084  171.945   0.7066  162.010   0.7056 9.934479 0.9986025 
1 1 1   -1   -8   10 o  273.171   3.3212  427.172   10.383  453.187   14.974  403.082   14.410  281.314   4.6511  265.303   4.7459 16.01093 6.645030 
1 1 1   -1   -8   11 o  666.661   10.227  2551.11   78.025  2402.54  109.449  2704.65  111.261  645.857   14.807  685.445   14.183 -39.58765 20.50408 
1 1 1   -1   -8   12 o  384.135   5.2877  845.033   23.246  826.511   32.673  864.021   33.081  379.752   7.5178  388.279   7.4445 -8.527527 10.58007 
1 1 1   -1   -8   13 o  262.473   4.7047  394.473   14.132  393.137   14.246  477.131  112.050  262.027   4.7507  281.667   35.552 -19.64008 35.86760 
1 1 1   -1   -8   14 o  238.239   3.3063  324.903   9.0147  316.695   75.191  325.023   9.0802  230.295   29.184  238.282   3.3297 -7.986832 29.37289 
1 1 1   -1   -8   15 o  445.414   6.4013  1137.11   32.631  1199.80   46.895  1078.28   45.435  457.167   8.9630  433.366   9.1608 23.80032 12.81622 
1 1 1   -1   -8   16 o  375.928   5.4689  809.796   23.529  823.383   33.610  796.738   32.949  378.806   7.7528  372.630   7.7263 6.175995 10.94538 
1 1 1   -1   -8   17 o  313.619   4.3492  563.394   15.610  539.674   22.543  585.246   21.637  306.762   6.4212  319.505   5.9173 -12.74289 8.731873 
1 1 1   -1   -8   18 o  323.444   4.6438  599.481   17.190  619.452   25.418  582.649   23.335  328.531   6.7604  318.672   6.3983 9.859497 9.308160 
1 1 1   -1   -8   19 o  133.535   1.5644  102.059   2.3907   68.250   10.158  104.041   2.4598  108.590   8.2353  134.825   1.5942 -26.23537 8.388165 
1 1 1   -1   -8   20 o   77.426   4.9719   34.551   4.3823   21.102   11.094   37.038   4.7703   58.815   16.039   80.146   5.2294 -21.33059 16.86979 
1 1 1   -1   -8   21 o  121.404   44.285  119.034   79.964  119.034   79.964   0.0000   0.0000  121.404   44.285  ?   ?  0.000000 44.28522 
1 1 1   -1   -8   22 o  201.715   2.6510  233.239   6.1199  137.321   11.457  271.531   7.2392  154.109   6.4962  217.607   2.9068 -63.49777 7.116929 
1 1 1   -1   -8   23 o  144.295   3.4267  119.574   5.6588   96.953   12.785  125.086   6.3106  128.385   8.7534  147.533   3.7375 -19.14774 9.517900 
1 1 1   -1   -8   24 o   46.379   12.365   13.468   6.6826   37.619   11.968   2.5276   8.0552   77.319   14.043   32.298   13.363 45.02082 19.38464 
1 1 1   -1   -7    1 o  106.804   0.5323   65.276   0.6506   64.008   0.9118   66.591   0.9287  105.762   0.7533  107.874   0.7522 -2.112808 1.064562 
1 1 1   -1   -7    2 o  290.746   3.2683  483.889   10.875  468.183   15.243  500.172   15.520  285.938   4.6580  295.548   4.5886 -9.610291 6.538513 
1 1 1   -1   -7    3 o  300.284   3.4543  516.193   11.871  498.590   16.631  534.476   16.950  295.057   4.9252  305.494   4.8480 -10.43771 6.910852 
1 1 1   -1   -7    4 o  236.927   2.0654  321.268   5.6004  317.519   7.9142  325.028   7.9261  235.521   2.9362  238.290   2.9064 -2.769333 4.131374 
1 1 1   -1   -7    5 o  115.977   0.4715   76.969   0.6258   68.863   0.9083   84.294   0.8635  109.700   0.7235  121.370   0.6216 -11.66993 0.9538955 
1 1 1   -1   -7    6 o  235.574   1.9981  317.625   5.3869  296.342   7.2855  343.294   8.0011  227.521   2.7979  244.881   2.8549 -17.35941 3.997401 
1 1 1   -1   -7    7 o  304.343   3.7941  530.501   13.215  517.687   18.560  543.677   18.820  300.507   5.3967  307.964   5.3398 -7.456970 7.591965 
1 1 1   -1   -7    8 o  194.387   0.5600  216.227   1.2458  265.337   2.3771  197.628   1.4628  215.329   0.9646  185.838   0.6878 29.49088 1.184695 
1 1 1   -1   -7    9 o  174.794   0.5121  174.835   1.0245  156.430   1.3630  198.731   1.5532  165.337   0.7203  186.356   0.7282 -21.01871 1.024315 
1 1 1   -1   -7   10 o  116.434   0.5880   77.577   0.7835   67.312   1.1524   86.399   1.0684  108.457   0.9284  122.876   0.7597 -14.41902 1.199655 
1 1 1   -1   -7   11 o  237.232   2.1255  322.095   5.7707  330.210   8.3885  314.803   7.9511  240.183   3.0517  234.515   2.9625 5.667969 4.253168 
1 1 1   -1   -7   12 o  286.306   3.4300  469.226   11.239  430.668   15.563  511.253   16.248  274.237   4.9586  298.804   4.7513 -24.56680 6.867514 
1 1 1   -1   -7   13 o  219.488   2.7335  275.731   6.8663  275.738   6.8893  274.781   84.173  219.491   2.7426  212.577   35.876 6.914307 35.98041 
1 1 1   -1   -7   14 o  225.859   3.0191  291.991   7.8040  305.577   73.355  291.836   7.8485  226.377   28.979  225.799   3.0372 0.5784760 29.13760 
1 1 1   -1   -7   15 o  125.555   0.8536   90.209   1.2266   71.196   1.8774  104.368   1.6201  111.539   1.4707  135.049   1.0482 -23.50982 1.806072 
1 1 1   -1   -7   16 o  372.929   5.3558  796.872   22.859  773.558   32.518  819.647   32.139  367.173   7.7384  377.993   7.4294 -10.82025 10.72749 
1 1 1   -1   -7   17 o  163.252   1.0373  152.514   1.9380  223.326   9.7704  149.614   1.9773  197.456   4.3236  161.692   1.0685 35.76419 4.453657 
1 1 1   -1   -7   18 o  440.689   10.140  1118.56   51.141   0.0000   0.0000  1118.56   51.141  ?   ?   440.689   10.140 0.000000 10.14005 
1 1 1   -1   -7   19 o  131.969   2.2461   99.699   3.3924  162.318   14.141   95.875   3.4944  168.055   7.3522  129.411   2.3594 38.64432 7.721548 
1 1 1   -1   -7   20 o  173.760   8.3205  174.156   16.546  174.156   16.546   0.0000   0.0000  173.760   8.3205  ?   ?  0.000000 8.320489 
1 1 1   -1   -7   21 o  237.734   3.1818  323.975   8.6569   96.114   80.641  326.632   8.7072  113.464   43.806  238.706   3.1873 -125.2420 43.92150 
1 1 1   -1   -7   22 o   60.861   10.932   22.421   7.3343   23.266   16.784   22.221   8.1539   61.317   20.425   60.220   12.248 1.097431 23.81574 
1 1 1   -1   -7   23 o   94.380   5.2905   51.580   5.6914   37.137   12.648   55.247   6.3731   76.809   14.927   97.589   5.7314 -20.78067 15.98906 
1 1 1   -1   -7   24 o   59.432   10.514   21.618   6.8895   60.551   11.832   1.6474   8.4742  100.295   10.462   32.051   13.514 68.24316 17.09042 
1 1 1   -1   -7   25 o   99.559   6.4995   58.100   7.3649   83.241   13.908   48.302   8.6822  117.165   10.483   89.953   8.5358 27.21155 13.51849 
1 1 1   -1   -6    1 o  247.463   2.5781  350.478   7.3014  392.571   10.877  315.953   9.8507  261.881   3.6291  234.939   3.6637 26.94232 5.156830 
1 1 1   -1   -6    2 o  343.501   4.6490  675.556   18.276  613.520   25.285  743.418   26.446  327.250   6.7514  360.252   6.4144 -33.00183 9.312672 
1 1 1   -1   -6    3 o  653.604   10.229  2451.41   76.513  2174.19  104.410  2772.95  112.447  614.587   14.844  694.260   14.152 -79.67285 20.50961 
1 1 1   -1   -6    4 o  257.428   3.9045  379.381   11.503  379.381   11.503   0.0000   0.0000  257.428   3.9045  ?   ?  0.000000 3.904470 
1 1 1   -1   -6    5 o  273.643   2.8773  428.610   9.0109  395.999   12.357  465.641   13.168  262.987   4.1057  285.179   4.0347 -22.19193 5.756336 
1 1 1   -1   -6    6 o  193.035   0.4925  213.228   1.0880  202.532   1.4420  227.365   1.6577  188.130   0.6697  199.330   0.7267 -11.19965 0.9882315 
1 1 1   -1   -6    7 o  228.329   3.1379  298.479   8.1997  297.532   8.2502  375.206   74.251  227.965   3.1623  250.313   26.313 -22.34758 26.50229 
1 1 1   -1   -6    8 o   81.602   0.6417   38.105   0.5993   32.512   0.8483   43.675   0.8467   75.375   0.9834   87.362   0.8469 -11.98708 1.297809 
1 1 1   -1   -6    9 o  211.484   1.4159  255.965   3.4269  252.240   4.8172  259.781   4.8762  209.926   2.0051  213.041   1.9999 -3.114990 2.831989 
1 1 1   -1   -6   10 o  228.831   2.0145  299.704   5.2757  259.949   6.9418  354.064   8.1174  213.092   2.8465  248.692   2.8521 -35.60062 4.029481 
1 1 1   -1   -6   11 o  263.617   3.0111  397.810   9.0845  352.075   12.392  450.941   13.357  247.950   4.3670  280.623   4.1589 -32.67232 6.030533 
1 1 1   -1   -6   12 o  352.791   4.9165  712.788   19.851  685.347   27.880  741.001   28.270  345.784   7.0451  359.565   6.8699 -13.78076 9.840198 
1 1 1   -1   -6   13 o  186.231   0.9218  198.466   1.9646  198.498   1.9654  159.543   67.904  186.247   0.9221  160.469   37.628 25.77748 37.63893 
1 1 1   -1   -6   14 o  652.338   14.194  2450.68  105.965  2752.85  455.210  2433.37  108.958  653.424   61.599  649.894   14.649 3.529602 63.31709 
1 1 1   -1   -6   15 o  329.774   4.6057  622.795   17.382  574.000   24.632  671.201   24.533  316.443   6.8015  342.234   6.2638 -25.79092 9.246356 
1 1 1   -1   -6   16 o  238.596   3.0680  325.896   8.3775  296.065   12.704  348.852   11.144  227.339   4.8827  246.822   3.9452 -19.48238 6.277317 
1 1 1   -1   -6   17 o   88.694   3.6360   45.046   3.6907   42.485   9.0850   45.553   4.0390   85.448   9.4482   89.185   3.9572 -3.737114 10.24346 
1 1 1   -1   -6   18 o  159.201   1.8336  145.062   3.3408  187.479   19.213  143.739   3.3925  180.268   9.3450  158.473   1.8705 21.79517 9.530332 
1 1 1   -1   -6   19 o   73.693   5.8815   31.358   4.9191   72.769   19.787   28.630   5.0785  110.555   16.112   70.334   6.3785 40.22082 17.32904 
1 1 1   -1   -6   20 o  169.757   3.1076  165.075   6.0373  193.335   78.628  164.907   6.0552  165.891   41.514  169.670   3.1184 -3.778778 41.63132 
1 1 1   -1   -6   21 o   71.444   8.5484   29.968   6.8508 -13.2675   16.625   38.811   7.5188   35.976   16.724   81.510   8.1701 -45.53400 18.61287 
1 1 1   -1   -6   22 o  330.233   7.9829  633.744   30.170  633.744   30.170   0.0000   0.0000  330.233   7.9829  ?   ?  0.000000 7.982866 
1 1 1   -1   -6   23 o   79.611   6.6000   37.024   5.9591   66.352   11.822   27.034   6.8998  105.586   9.8988   67.238   9.2085 38.34780 13.51974 
1 1 1   -1   -6   24 o   76.365   9.6322   35.097   8.2309  -7.1108   56.280   36.019   8.3203   63.572   29.942   77.387   9.6007 -13.81483 31.44342 
1 1 1   -1   -6   25 o   76.505   38.460   37.423  150.445   0.0000   0.0000   37.423  150.445  ?   ?    76.505   38.460 0.000000 38.45996 
1 1 1   -1   -5    1 o  320.951   5.6718  589.879   20.833  559.905  107.416  591.050   21.236  308.034   30.886  321.265   5.7759 -13.23138 31.42142 
1 1 1   -1   -5    2 o  802.390   18.062  3711.65  165.867  3770.09  634.342  3707.36  171.846  763.662   73.489  801.703   18.730 -38.04041 75.83778 
1 1 1   -1   -5    3 f  199.687   0.6801  228.178   1.5543   0.0000   0.0000  228.178   1.5543  ?   ?   199.687   0.6801 0.000000 0.6801375 
1 1 1   -1   -5    4 o  305.332   4.8637  533.792   16.996  451.933   91.135  536.741   17.299  276.637   29.228  306.172   4.9369 -29.53540 29.64231 
1 1 1   -1   -5    5 f  463.467   9.9670  1232.64   52.866  1324.55  229.024  1227.46   54.334  467.093   43.337  462.454   10.266 4.639435 44.53594 
1 1 1   -1   -5    6 o  561.551   8.2241  1808.71   52.854  1807.59   74.704  1809.84   74.790  560.714   11.641  561.060   11.648 -0.3463135 16.46769 
1 1 1   -1   -5    7 o  229.058   1.6956  300.273   4.4449  284.208   6.0174  319.564   6.5942  222.834   2.3595  236.286   2.4385 -13.45221 3.393197 
1 1 1   -1   -5    8 o  105.488   0.5593   63.677   0.6752   64.168   0.9737   63.223   0.9370  105.893   0.8035  105.110   0.7790 0.7827072 1.119091 
1 1 1   -1   -5    9 o  328.923   4.3479  619.897   16.367  593.681   22.895  647.300   23.407  321.674   6.2190  335.905   6.0888 -14.23077 8.703428 
1 1 1   -1   -5   10 f   61.424   1.0262   21.591   0.7214   19.865   1.0824   22.970   0.9675   58.915   1.6053   63.354   1.3344 -4.439514 2.087534 
1 1 1   -1   -5   11 o  350.190   4.5982  702.463   18.428  699.056   26.088  705.856   26.035  349.157   6.5287  350.856   6.4837 -1.698914 9.201272 
1 1 1   -1   -5   12 o  343.093   4.5514  674.125   17.871  635.123   25.200  713.586   25.348  332.871   6.6149  352.864   6.2768 -19.99255 9.118902 
1 1 1   -1   -5   13 o  291.978   4.6807  488.188   15.641  409.663  111.086  489.776   15.798  258.738   38.704  292.451   4.7202 -33.71219 38.99037 
1 1 1   -1   -5   14 o  144.949   0.8866  120.229   1.4708  147.462   3.2103  112.994   1.6547  160.522   1.7475  140.519   1.0289 20.00275 2.027900 
1 1 1   -1   -5   15 o  110.483   1.2528   69.853   1.5841   52.338   4.2436   72.688   1.7075   95.610   3.8782  112.703   1.3238 -17.09231 4.097929 
1 1 1   -1   -5   16 o  314.079   4.4450  564.983   15.978  599.682   23.380  534.579   21.885  323.432   6.3163  305.376   6.2621 18.05573 8.894378 
1 1 1   -1   -5   17 o  111.710   2.6285   71.435   3.3604  161.580   13.570   65.546   3.4685  167.811   7.0657  107.003   2.8323 60.80842 7.612231 
1 1 1   -1   -5   18 o  121.547   3.6075   84.611   5.0182  138.609   17.545   79.800   5.2370  154.827   9.9546  118.034   3.8769 36.79317 10.68294 
1 1 1   -1   -5   19 o  336.786   71.665  923.869  267.740   0.0000   0.0000  923.869  267.740  ?   ?   336.786   71.665 0.000000 71.66535 
1 1 1   -1   -5   20 o  118.557   4.4219   80.600   5.9998   95.149   17.649   78.700   6.3798  127.363   12.260  117.131   4.7592 10.23154 13.15131 
1 1 1   -1   -5   21 o   80.488   7.5947   37.741   6.9131  -7.1341   16.581   47.184   7.6057   38.894   17.552   90.100   7.4425 -51.20656 19.06517 
1 1 1   -1   -5   22 o  128.089   4.9754   94.456   7.2935  107.534   19.464   92.319   7.8667  133.845   12.865  126.559   5.4313 7.286873 13.96453 
1 1 1   -1   -5   23 o   58.850   13.918   21.884   9.2265 -35.4227   56.734   23.441   9.3510   59.806   28.696   60.999   13.727 -1.192917 31.81010 
1 1 1   -1   -5   24 o  111.868   7.6619   73.726   9.7502   2.4328   68.073   75.219   9.8518   68.353   32.413  112.999   7.6633 -44.64611 33.30672 
1 1 1   -1   -5   25 o   82.346   10.523   41.628   9.6900   19.162   68.453   42.088   9.7886   67.504   32.152   82.779   10.574 -15.27413 33.84596 
1 1 1   -1   -4    1 o  380.488   6.3107  829.165   27.480  840.958   28.220  613.087  120.798  383.177   6.4352  321.719   33.290 61.45767 33.90620 
1 1 1   -1   -4    2 o  188.216   0.6190  202.715   1.3333  202.860   1.3344  111.839   33.419  188.284   0.6193  137.401   21.994 50.88240 22.00299 
1 1 1   -1   -4    3 o  435.003   9.0005  1084.78   44.808  1083.57   46.036  1106.48  195.325  434.739   9.2527  430.370   40.119 4.368988 41.17227 
1 1 1   -1   -4    4 o  809.649   17.407  3777.47  161.294  3802.77  167.568  3458.41  594.987  812.150   18.028  732.503   71.901 79.64716 74.12666 
1 1 1   -1   -4    5 o  220.307   24.565  285.276   60.882  285.276   60.882   0.0000   0.0000  220.307   24.565  ?   ?  0.000000 24.56546 
1 1 1   -1   -4    6 o  545.110   8.6290  1704.14   53.832  1787.11   76.560  1622.99   75.708  557.646   11.996  531.336   12.450 26.31018 17.28918 
1 1 1   -1   -4    7 o  427.681   5.5560  1047.90   27.194  1143.33   39.236  959.670   37.725  446.493   7.6785  409.015   8.0592 37.47772 11.13148 
1 1 1   -1   -4    8 o  173.957   0.7850  173.168   1.5628  173.168   1.5628   0.0000   0.0000  173.957   0.7850  ?   ?  0.000000 0.7849799 
1 1 1   -1   -4    9 o  218.049   1.5945  272.113   3.9791  245.602   5.2769  307.055   6.0581  207.139   2.2260  231.606   2.2856 -24.46684 3.190418 
1 1 1   -1   -4   10 o  163.865   0.7833  153.660   1.4690   0.0000   0.0000  153.660   1.4690  ?   ?   163.865   0.7833 0.000000 0.7833297 
1 1 1   -1   -4   11 o   81.918   1.1169   38.403   1.0471   25.107   2.3793   41.597   1.1661   66.219   3.1395   85.256   1.1951 -19.03706 3.359277 
1 1 1   -1   -4   12 o  535.974   11.124  1652.73   68.232  1661.41   70.309  1512.31  282.802  537.298   11.434  484.637   51.790 52.66104 53.03701 
1 1 1   -1   -4   13 o  190.722   1.5974  208.167   3.4867  245.977   75.430  208.086   3.4904  200.640   34.068  190.685   1.5994 9.954666 34.10541 
1 1 1   -1   -4   14 o  299.811   4.0130  514.641   13.769  536.693   19.864  494.243   19.104  306.083   5.6705  293.728   5.6832 12.35492 8.028257 
1 1 1   -1   -4   15 o  142.857   1.1738  116.786   1.9191  165.790   8.5881  114.211   1.9688  170.152   4.4102  141.272   1.2177 28.87946 4.575255 
1 1 1   -1   -4   16 o  464.820   7.2447  1239.33   38.539  1315.63   55.425  1167.91   53.625  478.364   10.124  450.651   10.397 27.71274 14.51206 
1 1 1   -1   -4   17 o  263.081   3.7428  396.358   11.269  535.771   20.046  331.951   13.626  305.707   5.7297  240.688   4.9465 65.01891 7.569532 
1 1 1   -1   -4   18 o  170.614   8.0598  167.293   15.737  169.012   15.800 -47.9631  176.800  171.489   8.0506  120.558   55.510 50.93109 56.09070 
1 1 1   -1   -4   19 o  291.353   6.1654  487.265   20.558  557.813  135.972  485.614   20.797  289.966   42.213  290.847   6.2479 -0.8805542 42.67246 
1 1 1   -1   -4   20 o  262.556   3.9466  395.138   11.859  407.978   21.637  389.625   14.178  266.282   7.0999  260.618   4.7535 5.664093 8.544265 
1 1 1   -1   -4   21 o   96.413   8.3990   54.199   9.1749  -8.2282   58.482   55.775   9.2899   72.860   32.915   97.819   8.3793 -24.95856 33.96515 
1 1 1   -1   -4   22 o   83.598   10.332   41.630   9.6749 -70.2831   63.820   44.263   9.7880   59.826   29.119   86.308   10.100 -26.48124 30.82083 
1 1 1   -1   -4   23 o   96.175   9.5305   55.119   10.352   1.9508   65.036   56.501   10.486   70.230   32.791   97.384   9.5304 -27.15361 34.14749 
1 1 1   -1   -4   24 o   85.461   42.320  115.752  154.621   0.0000   0.0000  115.752  154.621  ?   ?    85.461   42.320 0.000000 42.32001 
1 1 1   -1   -4   25 f  ?   ?  -42.2355   11.009   5.2414   67.408 -43.5365   11.159   63.517   30.679  ?   ?  0.000000 30.67895 
1 1 1   -1   -3    1 o  230.028   1.3861  302.794   3.6489  299.570   5.1026  306.169   5.2201  228.795   1.9487  231.301   1.9720 -2.505844 2.772382 
1 1 1   -1   -3    2 o  180.437   0.5919  186.305   1.2223   0.0000   0.0000  186.305   1.2223  ?   ?   180.437   0.5919 0.000000 0.5919111 
1 1 1   -1   -3    3 o  478.756   6.7103  1312.92   36.767  1341.29   52.343  1285.28   51.656  483.659   9.4562  473.446   9.5336 10.21350 13.42792 
1 1 1   -1   -3    4 o  566.266   10.740  1839.69   69.601  1871.01   72.213  1430.10  261.139  571.022   11.050  485.613   47.600 85.40915 48.86542 
1 1 1   -1   -3    5 o  432.861   8.8265  1074.17   43.726  1062.39  189.497  1074.83   44.938  421.331   39.769  432.971   9.0690 -11.64066 40.79034 
1 1 1   -1   -3    6 o  306.507   5.6273  538.050   19.739  538.050   19.739   0.0000   0.0000  306.507   5.6273  ?   ?  0.000000 5.627261 
1 1 1   -1   -3    7 o  238.716   2.5805  326.161   7.0498  309.320   9.9655  343.032   9.9745  232.441   3.7462  244.786   3.5604 -12.34492 5.168220 
1 1 1   -1   -3    8 o  259.696   3.0212  386.084   8.9792  426.019   13.239  352.069   12.219  272.741   4.2415  247.939   4.3062 24.80238 6.044295 
1 1 1   -1   -3    9 o  183.839   0.5331  193.398   1.1216  186.938   1.5510  200.482   1.6240  180.741   0.7498  187.174   0.7581 -6.432739 1.066300 
1 1 1   -1   -3   10 o  200.353   1.1711  229.723   2.6854  240.407   4.4194  223.470   3.3812  204.942   1.8842  197.601   1.4951 7.341309 2.405352 
1 1 1   -1   -3   11 o  303.013   3.9593  525.960   13.730  540.198   19.724  512.573   19.125  306.922   5.6153  298.975   5.5894 7.947693 7.922942 
1 1 1   -1   -3   12 f  420.667   8.9093  1016.64   42.892  1076.59  206.844  1013.94   43.845  412.079   44.570  420.069   9.1202 -7.990021 45.49325 
1 1 1   -1   -3   13 o  343.205   4.8653  674.674   19.110  699.403   27.473  651.494   26.599  349.270   6.8731  337.093   6.8946 12.17661 9.735271 
1 1 1   -1   -3   14 o  210.976   2.3380  254.755   5.6453  258.286   9.8884  253.048   6.8759  212.390   4.0681  210.257   2.8575 2.132263 4.971390 
1 1 1   -1   -3   15 o  341.205   4.4628  666.708   17.427  697.890   25.475  639.282   23.892  348.952   6.3791  333.989   6.2506 14.96310 8.930987 
1 1 1   -1   -3   16 o  302.604   4.2508  524.433   14.721  504.357   21.346  542.642   20.329  296.605   6.2884  307.701   5.7727 -11.09662 8.536295 
1 1 1   -1   -3   17 o   68.136   8.4352   27.079   6.4371   67.032   14.312   16.946   7.2072  107.151   11.870   53.148   12.118 54.00372 16.96305 
1 1 1   -1   -3   18 o  136.818   3.9552  107.233   6.1931   79.537   70.671  107.448   6.2170  116.046   41.734  136.954   3.9665 -20.90846 41.92185 
1 1 1   -1   -3   19 o  286.087   4.7583  469.259   15.579  660.875   33.274  415.458   17.631  338.765   8.5825  269.070   5.7256 69.69467 10.31707 
1 1 1   -1   -3   20 o  196.130   4.1038  220.538   9.2115  177.396   91.822  220.977   9.2582  154.185   47.420  196.323   4.1206 -42.13852 47.59848 
1 1 1   -1   -3   21 o  122.037   43.201  115.504   75.444  115.504   75.444   0.0000   0.0000  122.037   43.201  ?   ?  0.000000 43.20113 
1 1 1   -1   -3   22 o  137.653   5.0434  109.150   7.9452   83.251   72.583  109.464   7.9932  100.362   40.649  137.846   5.0667 -37.48494 40.96386 
1 1 1   -1   -3   23 o   80.469   39.917 -14.4416  139.808   0.0000   0.0000 -14.4416  139.808  ?   ?    80.469   39.917 0.000000 39.91703 
1 1 1   -1   -3   24 o  100.924   7.4571   60.194   8.5522   60.377   67.259   60.191   8.6222   78.065   35.280  100.895   7.5211 -22.82952 36.07270 
1 1 1   -1   -3   25 o   95.780   7.2332   54.483   7.8702   41.935   64.968   54.669   7.9286   68.235   32.148   95.924   7.2765 -27.68893 32.96082 
1 1 1   -1   -2    1 o  861.303   12.577  4260.37  123.972  3723.04  171.797  4844.19  179.074  803.413   18.684  917.035   17.063 -113.6219 25.30304 
1 1 1   -1   -2    2 o  136.898   0.3580  107.241   0.5609  114.259   0.8573  101.989   0.7417  141.306   0.5301  133.503   0.4854 7.802277 0.7188048 
1 1 1   -1   -2    3 o  252.808   2.5311  365.774   7.3232  379.669   10.522  352.722   10.198  257.546   3.5699  248.238   3.5897 9.308289 5.062666 
1 1 1   -1   -2    4 o  241.283   3.1718  333.214   8.7586  333.214   8.7586   0.0000   0.0000  241.283   3.1718  ?   ?  0.000000 3.171831 
1 1 1   -1   -2    5 o  426.703   8.1960  1043.55   40.025  912.909  188.374  1049.72   40.960  388.890   43.047  427.949   8.3631 -39.05972 43.85177 
1 1 1   -1   -2    6 o  328.349   4.2404  617.226   15.935  602.707   22.412  632.065   22.659  324.385   6.0371  332.196   5.9601 -7.810547 8.483471 
1 1 1   -1   -2    7 o  291.933   4.9619  488.070   16.578  488.070   16.578   0.0000   0.0000  291.933   4.9619  ?   ?  0.000000 4.961854 
1 1 1   -1   -2    8 o  372.687   4.8770  795.616   20.801  830.642   29.748  762.106   29.098  380.614   6.8293  364.558   6.9741 16.05582 9.761074 
1 1 1   -1   -2    9 o  209.162   1.2847  250.366   3.0752  276.946   5.1845  235.938   3.8197  219.967   2.0594  203.039   1.6438 16.92819 2.635018 
1 1 1   -1   -2   10 o  302.739   3.6293  524.985   12.575  536.844   17.937  513.525   17.633  305.984   5.1221  299.262   5.1485 6.722626 7.262454 
1 1 1   -1   -2   11 o  333.959   5.6982  639.758   21.779  642.109   22.069  552.200  134.658  334.563   5.7638  290.427   41.710 44.13620 42.10674 
1 1 1   -1   -2   12 o  318.258   4.1577  580.146   15.144  611.646   22.154  552.518   20.748  326.624   5.9265  310.444   5.8397 16.18015 8.320193 
1 1 1   -1   -2   13 o  276.929   3.3446  439.056   10.600  449.356   15.840  430.702   14.265  280.076   4.9418  274.224   4.5455 5.852173 6.714331 
1 1 1   -1   -2   14 o  342.857   4.8824  673.293   19.158  719.122   27.862  632.196   26.384  354.170   6.8739  332.069   6.9426 22.10107 9.769837 
1 1 1   -1   -2   15 o  379.418   5.7629  824.890   25.024  810.838   35.613  838.595   35.170  375.901   8.2782  382.311   8.0382 -6.410248 11.53864 
1 1 1   -1   -2   16 o  253.393   4.6744  367.814   13.556   0.0000   0.0000  367.814   13.556  ?   ?   253.393   4.6744 0.000000 4.674392 
1 1 1   -1   -2   17 o   74.522   19.834   33.692   17.214   34.818   17.273 -129.0194  207.674   75.709   19.734  120.661   57.039 -44.95222 60.35645 
1 1 1   -1   -2   18 o  164.555   76.295   80.571  342.548   0.0000   0.0000   80.571  342.548  ?   ?   164.555   76.295 0.000000 76.29509 
1 1 1   -1   -2   19 o  156.559   74.360   67.188  361.078   0.0000   0.0000   67.188  361.078  ?   ?   156.559   74.360 0.000000 74.35967 
1 1 1   -1   -2   20 o  149.397   71.559  141.922  349.419   0.0000   0.0000  141.922  349.419  ?   ?   149.397   71.559 0.000000 71.55933 
1 1 1   -1   -2   21 o   79.958   38.667 -86.4656  107.910   0.0000   0.0000 -86.4656  107.910  ?   ?    79.958   38.667 0.000000 38.66739 
1 1 1   -1   -2   22 o   83.981   41.859 -105.5038  161.340   0.0000   0.0000 -105.5038  161.340  ?   ?    83.981   41.859 0.000000 41.85929 
1 1 1   -1   -2   23 o   85.117   13.600   45.428   12.802   0.0000   0.0000   45.428   12.802  ?   ?    85.117   13.600 0.000000 13.60022 
1 1 1   -1   -2   24 o   34.938   15.294   0.3429   11.652   25.895   73.592  -0.3141   11.801   68.938   32.973   34.667   15.277 34.27151 36.34016 
1 1 1   -1   -2   25 o  112.192   6.9043   74.633   8.8220   18.871   70.580   75.518   8.8917   62.442   30.442  112.849   6.9181 -50.40696 31.21844 
1 1 1   -1   -1    1 o  137.904   0.3312  108.823   0.5227  111.010   0.7545  106.804   0.7249  139.283   0.4733  136.618   0.4636 2.664352 0.6625431 
1 1 1   -1   -1    2 o  877.911   14.100  4430.64  141.667  4441.67  200.456  4419.64  200.238  876.979   19.972  874.791   20.001 2.188049 28.26533 
1 1 1   -1   -1    3 o  204.386   0.5347  239.041   1.2506  246.683   2.2310  235.540   1.5102  207.626   0.9389  202.883   0.6504 4.742569 1.142188 
1 1 1   -1   -1    4 o  208.882   2.0525  249.698   4.9067  249.485   4.9158  306.680   80.489  208.793   2.0572  226.756   31.897 -17.96260 31.96374 
1 1 1   -1   -1    5 o  622.670   9.0406  2222.99   64.425  2172.78   90.761  2273.99   91.464  614.972   12.896  629.168   12.702 -14.19623 18.10115 
1 1 1   -1   -1    6 o  182.702   0.5267  191.012   1.1014  190.394   1.5967  191.572   1.5212  182.406   0.7649  182.969   0.7265 -0.5632019 1.054880 
1 1 1   -1   -1    7 o  132.135   0.5553   99.910   0.8397  105.044   1.2931   96.166   1.1043  135.486   0.8339  129.635   0.7443 5.851181 1.117781 
1 1 1   -1   -1    8 o  196.521   1.0169  221.006   2.2871  221.006   2.2871   0.0000   0.0000  196.521   1.0169  ?   ?  0.000000 1.016896 
1 1 1   -1   -1    9 o  199.621   2.0473  228.082   4.6771  228.130   4.6850  213.939   80.453  199.642   2.0505  181.910   39.755 17.73268 39.80777 
1 1 1   -1   -1   10 o   83.730   4.0267   40.169   3.8586   40.057   3.8685   61.839   53.875   83.613   4.0427  102.724   36.492 -19.11147 36.71504 
1 1 1   -1   -1   11 o  265.658   4.3920  404.470   13.353  392.325  106.178  404.665   13.460  245.246   39.146  265.719   4.4261 -20.47295 39.39575 
1 1 1   -1   -1   12 o   52.737   6.5839   16.203   3.8872 -11.3746   6.5380   31.282   4.8345   19.299   9.3761   73.637   5.7831 -54.33857 11.01620 
1 1 1   -1   -1   13 o  510.169   8.1386  1494.05   47.518  1535.88   67.487  1452.92   66.919  516.476   11.417  502.271   11.642 14.20523 16.30599 
1 1 1   -1   -1   14 o  497.301   7.5606  1418.59   43.030  1518.79   61.797  1324.28   59.953  513.986   10.505  479.858   10.917 34.12827 15.15078 
1 1 1   -1   -1   15 o  114.228   2.8059   74.689   3.6680  105.835   12.946   71.971   3.8248  135.531   8.3877  112.127   2.9806 23.40421 8.901538 
1 1 1   -1   -1   16 o  197.975   72.816  284.201  216.827   0.0000   0.0000  284.201  216.827  ?   ?   197.975   72.816 0.000000 72.81580 
1 1 1   -1   -1   17 o   90.704   7.0467   47.515   7.2575  143.538   77.166   46.658   7.2898  147.323   43.058   89.865   7.1471 57.45821 43.64701 
1 1 1   -1   -1   18 o  177.488   4.6098  180.572   9.3637  215.078  103.717  180.288   9.4021  173.989   49.646  177.348   4.6323 -3.358673 49.86138 
1 1 1   -1   -1   19 o   25.478   12.398 -20.1809   11.552 -41.6343   85.154 -19.7787   11.660   82.429   38.155   25.815   12.537 56.61418 40.16218 
1 1 1   -1   -1   20 o  159.456   6.0948  146.199   11.122  155.994  103.239  146.084   11.187  140.820   50.463  159.388   6.1331 -18.56839 50.83421 
1 1 1   -1   -1   21 o  129.310   7.1254   96.907   10.504   30.993   88.827   97.842   10.578   93.042   41.410  129.930   7.1413 -36.88876 42.02099 
1 1 1   -1   -1   22 o   90.357   10.530   48.874   10.685  118.753  101.578   48.092   10.744  104.769   45.521   89.562   10.694 15.20631 46.76065 
1 1 1   -1   -1   23 o   79.968   12.841   40.054   11.354   60.313   80.965   39.647   11.467   80.568   37.262   79.434   13.069 1.134819 39.48765 
1 1 1   -1   -1   24 o   51.068   17.313   17.600   12.059   24.316   72.991   17.411   12.227   66.339   32.013   50.866   17.432 15.47271 36.45139 
1 1 1   -1   -1   25 o  ?   ?  -51.0030   12.285 -63.9334   70.703 -50.6004   12.475   51.147   25.795  ?   ?  0.000000 25.79545 
1 1 1   -1    0    1 o  233.482   1.7844  311.967   4.7681  333.957   7.0831  293.745   6.4478  241.562   2.5621  226.553   2.4868 15.00871 3.570515 
1 1 1   -1    0    2 o  262.382   2.6323  394.010   7.9043  445.680   11.804  352.011   10.642  279.034   3.6965  247.983   3.7499 31.05116 5.265498 
1 1 1   -1    0    3 o  394.845   8.3821  893.611   37.877  888.102   38.637  1029.58  191.954  393.611   8.5770  414.161   41.038 -20.55023 41.92464 
1 1 1   -1    0    4 o  192.295   0.6667  211.597   1.4672  177.616   63.804  211.615   1.4676  171.059   33.790  192.303   0.6669 -21.24413 33.79685 
1 1 1   -1    0    5 o  430.372   6.1067  1060.86   30.078  1052.61   42.444  1069.18   42.630  428.496   8.6551  431.859   8.6253 -3.362976 12.21909 
1 1 1   -1    0    6 o  283.128   5.2416  459.051   16.984  459.051   16.984   0.0000   0.0000  283.128   5.2416  ?   ?  0.000000 5.241579 
1 1 1   -1    0    7 o  221.080   3.0174  279.769   7.6345  279.769   7.6345   0.0000   0.0000  221.080   3.0174  ?   ?  0.000000 3.017417 
1 1 1   -1    0    8 o  180.568   0.5859  186.576   1.2108  170.388   1.6600  204.979   1.7699  172.555   0.8406  189.262   0.8171 -16.70726 1.172287 
1 1 1   -1    0   10 o  165.267   0.8854  156.303   1.6747  163.844   66.117  156.298   1.6753  157.509   37.261  165.264   0.8857 -7.755310 37.27153 
1 1 1   -1    0   11 o  405.508   5.9643  943.771   27.679  1003.06   39.951  889.042   38.385  417.450   8.3623  392.961   8.5351 24.48895 11.94891 
1 1 1   -1    0   12 o  143.888   1.0059  118.480   1.6565  149.832   7.9006  117.039   1.6942  161.722   4.2687  143.010   1.0351 18.71198 4.392403 
1 1 1   -1    0   13 o  234.833   3.7380  315.787   10.046  385.957  101.164  315.088   10.096  249.373   36.530  234.572   3.7608 14.80038 36.72329 
1 1 1   -1    0   14 o  391.341   44.490  963.330  195.716  963.330  195.716   0.0000   0.0000  391.341   44.490  ?   ?  0.000000 44.48996 
1 1 1   -1    0   15 o  193.942   72.879  255.413  219.429   0.0000   0.0000  255.413  219.429  ?   ?   193.942   72.879 0.000000 72.87933 
1 1 1   -1    0   16 o  405.457   8.5016  944.599   39.450  974.842  200.238  943.378   40.238  388.275   45.953  405.160   8.6779 -16.88522 46.76542 
1 1 1   -1    0   17 o  154.979   3.9319  137.593   6.9739  168.081   86.202  137.392   6.9968  157.390   45.368  154.865   3.9478 2.525223 45.53989 
1 1 1   -1    0   18 o  150.077   4.8045  129.144   8.2519  165.919   94.659  128.862   8.2835  152.954   48.323  149.911   4.8281 3.042572 48.56390 
1 1 1   -1    0   19 o  127.817   7.0960   94.284   10.339  109.714  102.222   94.125   10.393  127.887   49.335  127.702   7.1395 0.1849289 49.84906 
1 1 1   -1    0   20 o   80.807   12.429   39.018   11.126   15.701   93.160   39.355   11.206   94.953   42.323   81.154   12.464 13.79900 44.12019 
1 1 1   -1    0   21 o   95.457   39.799   58.587   72.244   13.264   85.419  172.466  135.400   86.329   39.307  126.402   53.694 -40.07316 66.54394 
1 1 1   -1    0   22 o  124.990   6.9401   91.128   9.8884   33.696  100.233   91.692   9.9368   84.260   39.768  125.373   6.9526 -41.11366 40.37166 
1 1 1   -1    0   23 o   31.029   14.010  -3.3887   10.577   7.5400   80.186  -3.5822   10.670   68.562   33.199   31.045   14.039 37.51749 36.04510 
1 1 1   -1    0   24 o   22.328   11.131 -26.1951   11.431   28.237   79.095 -27.3562   11.552   64.696   31.687   22.200   11.087 42.49651 33.57082 
1 1 1   -1    0   25 o   27.713   12.951  -6.2467   10.181   18.883   82.415  -6.6361   10.260   58.060   29.086   27.621   12.937 30.43961 31.83367 
1 1 1   -1    1    1 o  718.757   15.309  2972.52  125.927  2972.52  125.927   0.0000   0.0000  718.757   15.309  ?   ?  0.000000 15.30873 
1 1 1   -1    1    2 o  430.931   6.0613  1063.57   29.893  1119.33   42.729  1010.12   41.836  441.900   8.4488  419.766   8.7085 22.13367 12.13349 
1 1 1   -1    1    3 o  232.669   2.9284  309.838   7.7976   0.0000   0.0000  309.838   7.7976  ?   ?   232.669   2.9284 0.000000 2.928379 
1 1 1   -1    1    4 o  110.813   0.4431   70.267   0.5620   75.936   0.8732   66.257   0.7343  115.196   0.6623  107.605   0.5963 7.591133 0.8911817 
1 1 1   -1    1    5 o  429.694   6.1185  1057.57   30.088  1069.66   42.685  1045.62   42.419  431.937   8.6350  427.052   8.6792 4.885406 12.24302 
1 1 1   -1    1    6 o  350.300   4.4864  702.594   17.986  737.182   25.856  670.166   25.036  358.717   6.2981  342.017   6.3961 16.69983 8.976480 
1 1 1   -1    1    7 o  186.165   0.5475  198.321   1.1665  203.562   1.8407  194.803   1.5080  188.607   0.8528  184.506   0.7142 4.101334 1.112304 
1 1 1   -1    1    8 o  122.697   0.7225   86.148   1.0146   88.787   1.8090   84.938   1.2254  124.559   1.2690  121.831   0.8789 2.727882 1.543640 
1 1 1   -1    1    9 o  128.122   0.9606   93.939   1.4086  140.891   5.0898   90.044   1.4659  156.869   2.8351  125.438   1.0211 31.43083 3.013368 
1 1 1   -1    1   11 o  314.657   43.010  662.827  150.827  662.827  150.827   0.0000   0.0000  314.657   43.010  ?   ?  0.000000 43.00989 
1 1 1   -1    1   12 o  167.959   1.8921  161.464   3.6369  142.085   71.144  161.515   3.6417  147.379   40.793  167.986   1.8942 -20.60672 40.83709 
1 1 1   -1    1   13 o   22.300   10.058  -2.8780   5.4350   54.737   51.379  -3.5300   5.4657  100.005   35.624   21.796   9.9315 78.20871 36.98291 
1 1 1   -1    1   14 o  252.006   41.673  401.326  115.989  401.326  115.989   0.0000   0.0000  252.006   41.673  ?   ?  0.000000 41.67343 
1 1 1   -1    1   15 o  218.938   3.7415  274.486   9.3748  295.848   95.832  274.280   9.4200  215.898   40.266  218.855   3.7609 -2.956604 40.44156 
1 1 1   -1    1   16 o  254.161   4.6886  370.159   13.638  411.020  117.824  369.604   13.730  251.798   42.393  253.968   4.7239 -2.170639 42.65540 
1 1 1   -1    1   17 o  184.118   4.1626  194.249   8.7711  280.276   97.846  193.552   8.8066  203.928   43.264  183.786   4.1869 20.14244 43.46648 
1 1 1   -1    1   18 o  178.329   4.4270  182.321   9.0351  194.012  104.671  182.233   9.0690  161.695   50.778  178.285   4.4447 -16.58960 50.97256 
1 1 1   -1    1   19 o   34.776   15.053  -1.0278   11.025   33.481   92.966  -1.5200   11.103  101.428   43.809   34.528   15.026 66.90084 46.31420 
1 1 1   -1    1   20 o  117.673   58.472 -98.7666  305.048   0.0000   0.0000 -98.7666  305.048  ?   ?   117.673   58.472 0.000000 58.47227 
1 1 1   -1    1   21 o   45.198   15.768   11.431   10.026   1.4955   81.289   11.584   10.103   80.526   37.276   45.442   15.830 35.08382 40.49789 
1 1 1   -1    1   22 o   23.019   11.341 -21.0999   10.619   26.297   85.153 -21.8486   10.703   77.832   36.710   22.913   11.307 54.91850 38.41209 
1 1 1   -1    1   23 o   28.430   12.851  -3.0519   8.9295 -21.9443   79.686  -2.8117   8.9861   62.027   30.655   28.695   12.939 33.33199 33.27334 
1 1 1   -1    1   24 o  102.003   7.1382   62.126   8.2805   54.378   82.494   62.205   8.3225   64.797   31.863  102.048   7.1716 -37.25121 32.65995 
1 1 1   -1    2    1 o  311.815   4.1978  556.601   14.980  597.785   21.556  518.132   20.833  323.081   5.8298  300.778   6.0522 22.30362 8.403338 
1 1 1   -1    2    2 o  129.601   0.6217   96.114   0.9221   96.117   0.9223   88.879   43.098  129.603   0.6218  120.940   30.996 8.662865 31.00178 
1 1 1   -1    2    3 o  407.815   5.6532  952.446   26.385  1021.50   37.942  887.784   36.716  422.185   7.8527  393.561   8.1516 28.62402 11.31871 
1 1 1   -1    2    4 o  255.205   2.4124  372.744   7.0458  404.670   10.592  347.405   9.4362  265.888   3.4808  246.361   3.3468 19.52725 4.828798 
1 1 1   -1    2    5 o   84.888   0.9205   41.235   0.8942   11.118   29.097   41.263   0.8947   64.062   25.810   84.917   0.9206 -20.85506 25.82687 
1 1 1   -1    2    6 o  187.738   34.536  215.335   71.469  215.335   71.469   0.0000   0.0000  187.738   34.536  ?   ?  0.000000 34.53633 
1 1 1   -1    2    7 o  141.195   34.581  124.378   55.435  124.378   55.435   0.0000   0.0000  141.195   34.581  ?   ?  0.000000 34.58060 
1 1 1   -1    2    8 o   69.612   30.535  -6.9167   46.659   0.0000   0.0000  -6.9167   46.659  ?   ?    69.612   30.535 0.000000 30.53504 
1 1 1   -1    2    9 o   16.280   7.8047  -5.9860   4.1761 -10.5753   35.263  -5.9207   4.2057   58.347   26.020   16.413   7.8589 41.93314 27.18130 
1 1 1   -1    2   10 o  153.898   1.1603  135.547   2.0437  195.836   74.345  135.502   2.0444  170.189   39.005  153.872   1.1610 16.31650 39.02234 
1 1 1   -1    2   12 f  108.075   1.4767   66.846   1.8265  156.287   70.432   66.786   1.8271  154.763   39.602  108.026   1.4779 46.73685 39.62958 
1 1 1   -1    2   13 o  111.120   2.0021   70.672   2.5460   79.290   69.155   70.660   2.5478  117.147   41.373  111.111   2.0036 6.036377 41.42134 
1 1 1   -1    2   14 o  152.245   2.3266  132.671   4.0538  200.333   84.635  132.515   4.0584  175.997   42.499  152.156   2.3306 23.84142 42.56305 
1 1 1   -1    2   15 o   53.939   10.670   17.335   6.3533  -1.7217   61.021   17.544   6.3880   81.307   35.305   54.270   10.665 27.03619 36.88050 
1 1 1   -1    2   16 o   43.308   12.637   11.057   6.6516   82.135   73.617   10.471   6.6789  117.784   42.563   42.349   12.741 75.43518 44.42935 
1 1 1   -1    2   17 o  258.504   4.6458  383.117   13.744  260.224  118.670  384.789   13.838  187.218   52.994  259.064   4.6672 -71.84659 53.19928 
1 1 1   -1    2   18 o  259.963   5.2504  387.874   15.621  247.671  131.554  389.879   15.732  174.062   57.144  260.630   5.2743 -86.56885 57.38650 
1 1 1   -1    2   20 o  111.677   11.012   73.642   13.892 -74.1999  106.475   76.202   14.011   80.446   38.781  113.651   10.906 -33.20586 40.28531 
1 1 1   -1    2   21 o   62.052   18.717   24.791   14.399 -18.7060   92.350   25.875   14.578   77.620   37.073   63.268   18.776 14.35260 41.55669 
1 1 1   -1    2   22 o   88.169   11.642   47.886   11.460   18.521   89.980   48.370   11.554   73.625   35.533   88.600   11.680 -14.97496 37.40304 
1 1 1   -1    2   23 o  131.740   3.9025  100.320   5.8838   69.664   91.021  100.448   5.8962   70.529   34.425  131.823   3.9082 -61.29432 34.64655 
1 1 1   -1    2   24 o   28.885   12.714   0.1303   8.1510   50.795   88.331  -0.3048   8.1859   60.539   30.296   28.583   12.653 31.95601 32.83239 
1 1 1   -1    2   25 o   30.616   12.936   3.2757   7.7922   0.0000   0.0000   3.2757   7.7922  ?   ?    30.616   12.936 0.000000 12.93622 
1 1 1   -1    3    1 o  179.516   32.911  194.760   65.122   0.0000   0.0000  194.760   65.122  ?   ?   179.516   32.911 0.000000 32.91058 
1 1 1   -1    3    2 o  194.614   33.108  228.281   71.100  228.281   71.100   0.0000   0.0000  194.614   33.108  ?   ?  0.000000 33.10799 
1 1 1   -1    3    3 o  119.087   23.663   85.113   31.113  101.780   43.784   68.112   44.221  129.366   30.134  107.370   32.889 21.99580 44.60647 
1 1 1   -1    3    4 o  387.082   28.623  880.993  125.902  996.303  183.580  778.596  172.996  406.801   39.947  357.722   43.126 49.07819 58.78434 
1 1 1   -1    3    5 o  120.859   1.0329   83.588   1.4286   58.264   42.078   83.617   1.4295  100.302   32.275  120.881   1.0333 -20.57900 32.29165 
1 1 1   -1    3    6 o  173.368   0.8973  171.997   1.7803  116.268   53.555  172.059   1.7813  136.924   34.260  173.400   0.8976 -36.47552 34.27153 
1 1 1   -1    3    7 o  173.000   40.948  192.181   79.814   0.0000   0.0000  192.181   79.814  ?   ?   173.000   40.948 0.000000 40.94800 
1 1 1   -1    3    8 o  165.454   1.0355  156.658   1.9608  104.190   64.742  156.707   1.9617  127.272   39.930  165.479   1.0358 -38.20689 39.94377 
1 1 1   -1    3    9 o  157.628   1.3943  142.203   2.5152  117.259   75.884  142.231   2.5166  131.529   43.411  157.643   1.3949 -26.11406 43.43300 
1 1 1   -1    3   10 o  137.619   3.3036  108.492   5.2032   71.858   87.223  108.623   5.2125  113.772   45.071  137.702   3.3075 -23.92977 45.19234 
1 1 1   -1    3   11 o  200.693   3.5248  230.706   8.0959  221.182  108.220  230.760   8.1187  175.872   50.873  200.715   3.5343 -24.84392 50.99580 
1 1 1   -1    3   12 o  166.214   3.1753  158.190   6.0402   0.0000   0.0000  158.190   6.0402  ?   ?   166.214   3.1753 0.000000 3.175305 
1 1 1   -1    3   13 o  297.969   4.7884  508.698   16.329  301.874  122.799  512.421   16.475  211.173   51.315  299.055   4.8138 -87.88187 51.54057 
1 1 1   -1    3   14 o  284.360   4.4817  463.216   14.585  241.984  120.019  466.532   14.694  188.108   53.311  285.375   4.4991 -97.26744 53.50087 
1 1 1   -1    3   15 o  151.046   3.3791  130.647   5.8413  135.115  100.178  130.632   5.8513  144.503   49.876  151.037   3.3851 -6.534332 49.99105 
1 1 1   -1    3   16 o  179.649   3.8955  184.905   8.0092  161.148  108.817  185.035   8.0310  151.587   52.002  179.712   3.9048 -28.12462 52.14814 
1 1 1   -1    3   17 o   93.089   9.4260   50.526   9.9037   52.503  106.061   50.508   9.9471  112.799   47.697   93.064   9.4713 19.73490 48.62830 
1 1 1   -1    3   19 o   46.602   18.422   8.0884   14.542   60.268  128.936   7.4161   14.635  111.581   49.759   46.133   18.403 65.44838 53.05282 
1 1 1   -1    3   20 o  119.661   8.3938   83.600   11.422   66.245  115.055   83.773   11.479  102.722   46.309  119.775   8.4278 -17.05330 47.06921 
1 1 1   -1    3   21 o   98.597   10.185   58.177   11.327   57.721  102.044   58.182   11.397   87.874   41.044   98.573   10.253 -10.69879 42.30510 
1 1 1   -1    3   22 o   31.170   14.797 -13.0660   14.260   36.773   86.881 -14.4458   14.456   71.633   34.654   30.871   14.723 40.76152 37.65235 
1 1 1   -1    3   23 o   49.494   13.673   16.621   8.0019   29.203   87.797   16.516   8.0353   61.607   30.734   49.315   13.731 12.29121 33.66196 
1 1 1   -1    3   24 o  129.102   7.2149  100.683   10.617   77.542   96.571  100.966   10.682   58.192   29.443  129.250   7.2508 -71.05807 30.32283 
1 1 1   -1    3   25 f   52.568   15.232   21.530   9.6944 -34.2722   89.922   22.186   9.7512   45.948   23.619   53.412   15.216 -7.463818 28.09636 
1 1 1   -1    4    1 o  353.834   39.717  752.639  158.055  752.639  158.055   0.0000   0.0000  353.834   39.717  ?   ?  0.000000 39.71696 
1 1 1   -1    4    2 o  291.666   37.017  511.168  120.779  511.168  120.779   0.0000   0.0000  291.666   37.017  ?   ?  0.000000 37.01683 
1 1 1   -1    4    3 f  165.388   33.875  166.932   61.961  166.932   61.961   0.0000   0.0000  165.388   33.875  ?   ?  0.000000 33.87486 
1 1 1   -1    4    4 o   72.157   27.298   22.361   30.902   22.361   30.902   0.0000   0.0000   72.157   27.298  ?   ?  0.000000 27.29764 
1 1 1   -1    4    5 f  167.945   24.171  168.042   45.120  164.355   64.605  171.553   63.043  162.767   35.667  166.805   34.173 -4.037399 49.39590 
1 1 1   -1    4    6 o  279.951   38.045  486.263  118.737   0.0000   0.0000  486.263  118.737  ?   ?   279.951   38.045 0.000000 38.04548 
1 1 1   -1    4    7 o  104.733   36.976   62.898   55.233   62.898   55.233   0.0000   0.0000  104.733   36.976  ?   ?  0.000000 36.97612 
1 1 1   -1    4    8 o   70.375   31.346 -11.1951   51.003 -11.1951   51.003   0.0000   0.0000   70.375   31.346  ?   ?  0.000000 31.34574 
1 1 1   -1    4    9 o   64.157   31.301 -114.6876   75.013 -114.6876   75.013   0.0000   0.0000   64.157   31.301  ?   ?  0.000000 31.30129 
1 1 1   -1    4   10 f  132.727   52.236  112.630  116.443  112.630  116.443   0.0000   0.0000  132.727   52.236  ?   ?  0.000000 52.23561 
1 1 1   -1    4   11 o   30.188   13.262  -2.2228   8.8323   14.369  109.635  -2.3312   8.8611  107.876   47.076   30.154   13.265 77.72179 48.90876 
1 1 1   -1    4   13 o  269.499   5.3962  416.297   16.643   0.0000   0.0000  416.297   16.643  ?   ?   269.499   5.3962 0.000000 5.396202 
1 1 1   -1    4   14 o  152.088   5.0336  132.561   8.7614   21.329  114.479  133.216   8.7872  113.096   48.732  152.463   5.0360 -39.36708 48.99132 
1 1 1   -1    4   15 o   42.821   14.268   10.087   8.1901   21.209  105.156   10.020   8.2150  107.897   46.598   42.746   14.290 65.15068 48.73978 
1 1 1   -1    4   16 o  213.439   4.5458  261.184   11.104  104.807  124.888  262.430   11.148  132.246   53.406  213.947   4.5530 -81.70107 53.59944 
1 1 1   -1    4   17 o   64.480   17.073   25.455   12.798   63.499  129.824   25.082   12.860  119.118   51.609   64.026   17.189 55.09158 54.39640 
1 1 1   -1    4   18 o  248.237   6.0832  354.476   17.282   49.101  172.490  357.572   17.370  119.032   54.815  249.318   6.0875 -130.2862 55.15239 
1 1 1   -1    4   19 o   66.394   16.915   27.546   12.889 -90.9644  149.566   28.433   12.938   91.295   44.466   67.464   16.816 23.83134 47.53972 
1 1 1   -1    4   20 o   42.714   16.818   7.4899   12.077   15.463   95.726   7.3610   12.174   85.476   39.866   42.698   16.863 42.77789 43.28591 
1 1 1   -1    4   21 o   70.580   15.868   32.581   12.506   0.2168   96.310   33.136   12.613   73.456   35.756   71.184   15.885 2.271339 39.12623 
1 1 1   -1    4   22 o   26.693   13.339 -37.9679   16.841 -128.4901   78.015 -33.5435   17.248   49.960   25.401   28.162   13.978 21.79806 28.99343 
1 1 1   -1    4   23 o   85.343   8.6715   44.924   8.3519   15.956   88.348   45.185   8.3895   56.348   28.469   85.583   8.6858 -29.23505 29.76437 
1 1 1   -1    4   24 o   16.830   8.5791 -34.3670   9.3536   46.514   90.606 -35.2383   9.4039   52.132   26.586  ?   ?  0.000000 26.58575 
1 1 1   -1    4   25 o   73.859   9.8236   36.224   8.0977   52.559   99.738   36.116   8.1245   45.850   23.633   73.688   9.8830 -27.83796 25.61582 
1 1 1   -1    5    2 o  130.837   32.142  104.785   47.780  104.785   47.780   0.0000   0.0000  130.837   32.142  ?   ?  0.000000 32.14157 
1 1 1   -1    5    3 o  107.365   31.560   69.423   41.351   69.423   41.351   0.0000   0.0000  107.365   31.560  ?   ?  0.000000 31.55983 
1 1 1   -1    5    4 o   75.487   28.721   24.442   34.331   24.442   34.331   0.0000   0.0000   75.487   28.721  ?   ?  0.000000 28.72081 
1 1 1   -1    5    6 o  117.131   41.277   81.194   68.797   81.194   68.797   0.0000   0.0000  117.131   41.277  ?   ?  0.000000 41.27658 
1 1 1   -1    5    7 o  137.476   42.143  127.039   72.590  127.039   72.590   0.0000   0.0000  137.476   42.143  ?   ?  0.000000 42.14293 
1 1 1   -1    5    8 o   82.558   37.126 -13.2121   73.415 -13.2121   73.415   0.0000   0.0000   82.558   37.126  ?   ?  0.000000 37.12589 
1 1 1   -1    5    9 o   98.369   44.348  -5.8046  105.535  -5.8046  105.535   0.0000   0.0000   98.369   44.348  ?   ?  0.000000 44.34832 
1 1 1   -1    5   10 o  135.534   54.582  108.004  130.059  108.004  130.059   0.0000   0.0000  135.534   54.582  ?   ?  0.000000 54.58203 
1 1 1   -1    5   12 o  144.319   52.801  129.443  113.798  129.443  113.798   0.0000   0.0000  144.319   52.801  ?   ?  0.000000 52.80143 
1 1 1   -1    5   13 o   97.483   46.415 -133.6642  142.415 -133.6642  142.415   0.0000   0.0000   97.483   46.415  ?   ?  0.000000 46.41521 
1 1 1   -1    5   15 o  292.743   5.9800  491.895   20.035  166.143  185.233  495.751   20.153  155.680   64.216  293.887   5.9918 -138.2066 64.49503 
1 1 1   -1    5   16 o  ?   ?  -150.2194   18.281  112.361  160.374 -153.6761   18.401  135.812   58.080  ?   ?  0.000000 58.08045 
1 1 1   -1    5   17 o   84.558   18.100   44.161   16.987   60.771  191.690   44.029   17.054  125.421   57.768   84.404   18.191 41.01699 60.56441 
1 1 1   -1    5   18 o   74.545   18.961   34.950   16.214  276.443  187.089   33.122   16.276  152.779   63.902   72.555   19.274 80.22403 66.74502 
1 1 1   -1    5   19 o  ?   ?  -60.8303   14.204   53.259  142.337 -61.9778   14.275  103.020   48.233  ?   ?  0.000000 48.23321 
1 1 1   -1    5   20 o   59.396   18.095   22.908   13.410  -3.9262   84.657   23.598   13.581   75.191   35.797   60.195   18.182 14.99587 40.14980 
1 1 1   -1    5   21 o   70.457   16.362   33.514   12.940  -8.6072   94.498   34.319   13.063   67.058   33.185   71.326   16.352 -4.268066 36.99501 
1 1 1   -1    5   23 o   39.902   15.698   10.380   10.513  -1.6464   86.909   10.559   10.591   51.133   26.073   40.111   15.764 11.02192 30.46798 
1 1 1   -1    5   24 o   73.098   11.109   36.286   9.0007 -47.5040   99.817   36.973   9.0375   44.573   23.002   73.876   11.027 -29.30308 25.50834 
1 1 1   -1    6    1 o  176.101   30.864  188.001   59.935  188.001   59.935   0.0000   0.0000  176.101   30.864  ?   ?  0.000000 30.86351 
1 1 1   -1    6    5 o   96.124   35.529   48.648   51.728   48.648   51.728   0.0000   0.0000   96.124   35.529  ?   ?  0.000000 35.52922 
1 1 1   -1    6    6 o   98.608   36.981   52.512   56.444   52.512   56.444   0.0000   0.0000   98.608   36.981  ?   ?  0.000000 36.98083 
1 1 1   -1    6    7 o   87.187   38.091   6.6344   71.966   6.6344   71.966   0.0000   0.0000   87.187   38.091  ?   ?  0.000000 38.09134 
1 1 1   -1    6    8 o   90.109   42.356 -63.0145  111.629 -63.0145  111.629   0.0000   0.0000   90.109   42.356  ?   ?  0.000000 42.35590 
1 1 1   -1    6    9 o  136.276   54.869  114.638  131.402  114.638  131.402   0.0000   0.0000  136.276   54.869  ?   ?  0.000000 54.86934 
1 1 1   -1    6   11 o  122.033   51.270   51.315  121.277   51.315  121.277   0.0000   0.0000  122.033   51.270  ?   ?  0.000000 51.26986 
1 1 1   -1    6   12 o  158.902   58.512  166.002  140.062  166.002  140.062   0.0000   0.0000  158.902   58.512  ?   ?  0.000000 58.51157 
1 1 1   -1    6   13 o  122.916   54.694   7.2931  154.868   7.2931  154.868   0.0000   0.0000  122.916   54.694  ?   ?  0.000000 54.69375 
1 1 1   -1    6   14 o   99.697   47.740 -136.7833  155.277 -136.7833  155.277   0.0000   0.0000   99.697   47.740  ?   ?  0.000000 47.74031 
1 1 1   -1    6   16 o  119.527   56.656 -18.4875  207.544 -18.4875  207.544   0.0000   0.0000  119.527   56.656  ?   ?  0.000000 56.65566 
1 1 1   -1    6   17 o  126.577   15.500   96.353   21.985 -152.6776  281.329   97.884   22.052  113.436   56.330  127.627   15.410 -14.19137 58.40013 
1 1 1   -1    6   18 o   35.440   17.221 -34.5818   22.074   52.406  250.994 -35.2598   22.160  115.015   56.357   35.357   17.197 79.65842 58.92251 
1 1 1   -1    6   19 o   25.210   12.719 -53.1489   17.282 -23.2473  110.481 -53.8989   17.498   81.886   39.482   25.343   12.788 56.54312 41.50178 
1 1 1   -1    6   20 o   32.945   15.784 -18.8305   17.023 -38.4049   77.491 -17.8379   17.450   63.896   31.310   33.821   16.143 30.07428 35.22644 
1 1 1   -1    6   22 o   26.287   12.329  -6.0432   9.3686   15.290   76.549  -6.3676   9.4395   54.096   27.226   26.215   12.321 27.88075 29.88435 
1 1 1   -1    6   23 o   83.781   11.434   47.444   10.677  -7.7358   89.854   48.234   10.753   47.179   24.231   84.507   11.410 -37.32778 26.78347 
1 1 1   -1    6   24 o   95.940   7.3312   57.726   7.9886   23.616  106.749   57.918   8.0111   42.971   22.251   96.090   7.3403 -53.11910 23.43037 
1 1 1   -1    7    1 o  170.997   33.210  181.126   62.650  181.126   62.650   0.0000   0.0000  170.997   33.210  ?   ?  0.000000 33.21040 
1 1 1   -1    7    2 o   33.225   12.263   4.9912   6.1582 -10.9288   53.746   5.2030   6.1990   73.645   32.521   33.598   12.319 40.04741 34.77562 
1 1 1   -1    7    3 o  245.605   42.704  391.767  115.675  391.767  115.675   0.0000   0.0000  245.605   42.704  ?   ?  0.000000 42.70356 
1 1 1   -1    7    4 o  117.931   50.378   41.383  120.419   41.383  120.419   0.0000   0.0000  117.931   50.378  ?   ?  0.000000 50.37808 
1 1 1   -1    7    7 o  130.262   48.181  117.164   95.161  117.164   95.161   0.0000   0.0000  130.262   48.181  ?   ?  0.000000 48.18094 
1 1 1   -1    7    8 o   95.461   43.508 -25.2264  104.982 -25.2264  104.982   0.0000   0.0000   95.461   43.508  ?   ?  0.000000 43.50840 
1 1 1   -1    7   10 o  136.985   56.527   89.289  143.603   89.289  143.603   0.0000   0.0000  136.985   56.527  ?   ?  0.000000 56.52744 
1 1 1   -1    7   11 o  119.606   51.741   27.762  130.091   27.762  130.091   0.0000   0.0000  119.606   51.741  ?   ?  0.000000 51.74143 
1 1 1   -1    7   12 o  168.371   66.413  190.803  188.626  190.803  188.626   0.0000   0.0000  168.371   66.413  ?   ?  0.000000 66.41315 
1 1 1   -1    7   13 o  113.868   53.673 -95.5455  181.503 -95.5455  181.503   0.0000   0.0000  113.868   53.673  ?   ?  0.000000 53.67298 
1 1 1   -1    7   14 o  138.783   62.007   83.246  201.246   83.246  201.246   0.0000   0.0000  138.783   62.007  ?   ?  0.000000 62.00667 
1 1 1   -1    7   15 o  141.972   63.220  143.245  207.331  143.245  207.331   0.0000   0.0000  141.972   63.220  ?   ?  0.000000 63.22012 
1 1 1   -1    7   17 o  125.819   62.544  128.413  350.332  128.413  350.332   0.0000   0.0000  125.819   62.544  ?   ?  0.000000 62.54443 
1 1 1   -1    7   18 o  107.070   53.396   61.953  264.023   61.953  264.023   0.0000   0.0000  107.070   53.396  ?   ?  0.000000 53.39598 
1 1 1   -1    7   19 o   37.069   17.349 -13.2637   18.387 -48.1182   83.720 -11.4972   18.848   67.074   32.798   38.329   17.814 28.74501 37.32383 
1 1 1   -1    7   21 o  118.440   13.018   92.896   17.355   61.350   86.289   94.226   17.717   61.364   30.590  119.033   13.229 -57.66886 33.32830 
1 1 1   -1    7   22 o   24.793   12.130 -15.3410   11.498   38.044   90.388 -16.2191   11.593   51.005   26.057   24.617   12.072 26.38826 28.71770 
1 1 1   -1    7   23 o   19.097   9.6420 -26.5059   10.032 -40.7887   88.378 -26.3194   10.097   42.165   21.755   19.230   9.7048 22.93509 23.82133 
1 1 1   -1    7   24 o   25.035   12.094  -6.9795   10.483   34.770   93.364  -7.5125   10.549   39.311   20.370   24.889   12.049 14.42247 23.66712 
1 1 1   -1    8    1 o  103.924   4.8137   61.899   5.7252   72.531   69.740   61.827   5.7446  112.900   41.331  103.863   4.8328 9.037277 41.61228 
1 1 1   -1    8    2 o  162.771   47.520  183.915   94.035  183.915   94.035   0.0000   0.0000  162.771   47.520  ?   ?  0.000000 47.52000 
1 1 1   -1    8    3 o   26.287   12.472 -12.2016   10.102 -14.0910   81.057 -12.1718   10.181   87.278   39.148   26.451   12.541 60.82766 41.10751 
1 1 1   -1    8    4 o  239.146   5.0541  328.083   13.833  277.171  118.779  328.783   13.927  191.618   52.576  239.398   5.0833 -47.78015 52.82081 
1 1 1   -1    8    5 o  133.303   53.288  117.737  122.968  117.737  122.968   0.0000   0.0000  133.303   53.288  ?   ?  0.000000 53.28806 
1 1 1   -1    8    6 o  120.843   52.879   50.979  139.173   50.979  139.173   0.0000   0.0000  120.843   52.879  ?   ?  0.000000 52.87870 
1 1 1   -1    8    7 o  150.783   62.631  147.153  177.959  147.153  177.959   0.0000   0.0000  150.783   62.631  ?   ?  0.000000 62.63086 
1 1 1   -1    8    8 o  167.845   71.753  183.169  244.610  183.169  244.610   0.0000   0.0000  167.845   71.753  ?   ?  0.000000 71.75349 
1 1 1   -1    8    9 o  125.879   51.585   70.319  118.564   70.319  118.564   0.0000   0.0000  125.879   51.585  ?   ?  0.000000 51.58514 
1 1 1   -1    8   10 o  121.456   51.349   46.254  122.893   46.254  122.893   0.0000   0.0000  121.456   51.349  ?   ?  0.000000 51.34921 
1 1 1   -1    8   11 o  181.695   66.305  244.830  179.285  244.830  179.285   0.0000   0.0000  181.695   66.305  ?   ?  0.000000 66.30550 
1 1 1   -1    8   12 o  205.892   76.772  375.620  242.572  375.620  242.572   0.0000   0.0000  205.892   76.772  ?   ?  0.000000 76.77184 
1 1 1   -1    8   13 f  122.986   57.742 -44.8536  206.420 -44.8536  206.420   0.0000   0.0000  122.986   57.742  ?   ?  0.000000 57.74154 
1 1 1   -1    8   14 o  129.258   59.956   43.226  211.888   43.226  211.888   0.0000   0.0000  129.258   59.956  ?   ?  0.000000 59.95645 
1 1 1   -1    8   15 f  129.135   62.222   45.071  273.300   45.071  273.300   0.0000   0.0000  129.135   62.222  ?   ?  0.000000 62.22219 
1 1 1   -1    8   16 o  136.201   66.181  259.247  326.023  259.247  326.023   0.0000   0.0000  136.201   66.181  ?   ?  0.000000 66.18148 
1 1 1   -1    8   18 o   81.964   40.050 -18.6749  124.162 -18.6749  124.162   0.0000   0.0000   81.964   40.050  ?   ?  0.000000 40.05043 
1 1 1   -1    8   20 o   57.573   28.961 -12.9056   85.999 -12.9056   85.999   0.0000   0.0000   57.573   28.961  ?   ?  0.000000 28.96123 
1 1 1   -1    8   21 o   73.280   17.142   41.796   14.121 -60.7799   97.139   44.010   14.272   48.325   24.838   75.562   16.924 -27.23669 30.05638 
1 1 1   -1    8   22 o   23.022   11.607 -32.9301   14.252   13.457   85.934 -34.2421   14.452   45.269   23.266   22.982   11.600 22.28743 25.99707 
1 1 1   -1    8   23 o   48.652   17.086   23.607   11.781 -10.6238   94.485   24.148   11.874   39.483   20.460   49.139   17.159 -9.656246 26.70312 
1 1 1   -1    9    1 o  135.462   3.9280  105.148   6.0896   51.939   67.983  105.578   6.1142  101.873   39.970  135.738   3.9359 -33.86543 40.16342 
1 1 1   -1    9    2 o  116.487   4.3989   77.789   5.8643  134.842   90.794   77.550   5.8766  138.915   47.503  116.307   4.4149 22.60756 47.70732 
1 1 1   -1    9    3 f  231.552   4.9014  307.522   12.989   0.0000   0.0000  307.522   12.989  ?   ?   231.552   4.9014 0.000000 4.901420 
1 1 1   -1    9    4 o  170.202   5.7198  166.282   11.142  261.618  123.685  165.502   11.187  184.832   54.653  169.799   5.7568 15.03313 54.95577 
1 1 1   -1    9    5 o  142.805   8.7828  117.910   14.284 -17.9426  102.012  120.627   14.427   96.176   43.458  144.449   8.7682 -48.27333 44.33385 
1 1 1   -1    9    6 o  321.510   6.6640  593.505   24.520  256.630  124.005  607.213   25.014  187.707   54.504  325.192   6.7213 -137.4851 54.91641 
1 1 1   -1    9    7 o   89.052   22.472   48.758   22.903   76.094  123.008   47.776   23.311  128.163   52.535   88.142   22.901 40.02177 57.30918 
1 1 1   -1    9    8 o  123.621   57.054 -51.8347  188.343 -51.8347  188.343   0.0000   0.0000  123.621   57.054  ?   ?  0.000000 57.05372 
1 1 1   -1    9    9 o  188.120   75.452  263.351  247.435  263.351  247.435   0.0000   0.0000  188.120   75.452  ?   ?  0.000000 75.45201 
1 1 1   -1    9   10 o  146.028   56.587  128.972  134.953  128.972  134.953   0.0000   0.0000  146.028   56.587  ?   ?  0.000000 56.58699 
1 1 1   -1    9   11 o  113.111   52.728 -68.1745  167.109 -68.1745  167.109   0.0000   0.0000  113.111   52.728  ?   ?  0.000000 52.72803 
1 1 1   -1    9   12 o  123.148   57.121 -19.4679  192.299 -19.4679  192.299   0.0000   0.0000  123.148   57.121  ?   ?  0.000000 57.12079 
1 1 1   -1    9   13 o  136.853   63.060   83.848  228.734   83.848  228.734   0.0000   0.0000  136.853   63.060  ?   ?  0.000000 63.05962 
1 1 1   -1    9   14 o  115.767   56.975 -128.0114  265.664 -128.0114  265.664   0.0000   0.0000  115.767   56.975  ?   ?  0.000000 56.97503 
1 1 1   -1    9   15 o  107.586   53.635 -159.5001  265.428 -159.5001  265.428   0.0000   0.0000  107.586   53.635  ?   ?  0.000000 53.63520 
1 1 1   -1    9   16 o  107.845   53.444   6.7485  248.280   6.7485  248.280   0.0000   0.0000  107.845   53.444  ?   ?  0.000000 53.44419 
1 1 1   -1    9   17 f   79.745   40.013 -138.0587  159.003 -138.0587  159.003   0.0000   0.0000   79.745   40.013  ?   ?  0.000000 40.01289 
1 1 1   -1    9   18 o   87.212   43.804  153.496  193.009  153.496  193.009   0.0000   0.0000   87.212   43.804  ?   ?  0.000000 43.80441 
1 1 1   -1    9   19 o   55.337   27.686 -40.9066   73.553 -40.9066   73.553   0.0000   0.0000   55.337   27.686  ?   ?  0.000000 27.68615 
1 1 1   -1    9   20 o   52.307   26.383   6.3109   74.050   6.3109   74.050   0.0000   0.0000   52.307   26.383  ?   ?  0.000000 26.38293 
1 1 1   -1    9   21 o   49.350   25.315   82.114   94.326   82.114   94.326   0.0000   0.0000   49.350   25.315  ?   ?  0.000000 25.31465 
1 1 1   -1    9   22 o   30.503   14.681  -4.8125   15.110  -8.4856   90.421  -4.7070   15.326   40.467   20.919   30.688   14.773 9.779659 25.60955 
1 1 1   -1    9   23 o   36.440   18.977   64.536  169.538   64.536  169.538   0.0000   0.0000   36.440   18.977  ?   ?  0.000000 18.97746 
1 1 1   -1   10    1 f  233.209   3.7772  311.563   10.081  337.870   95.590  311.267   10.138  228.352   37.906  233.096   3.8002 -4.744080 38.09628 
1 1 1   -1   10    2 o  209.079   3.8115  250.426   9.1202  148.287   89.837  251.490   9.1676  147.264   47.135  209.522   3.8232 -62.25763 47.29025 
1 1 1   -1   10    3 o  157.657   5.3142  142.530   9.5885   14.153   95.012  143.851   9.6377  101.866   44.143  158.385   5.3169 -56.51917 44.46181 
1 1 1   -1   10    4 o  166.704   6.1075  159.440   11.652   0.0000   0.0000  159.440   11.652  ?   ?   166.704   6.1075 0.000000 6.107497 
1 1 1   -1   10    5 o  176.197   8.4846  178.504   17.109   66.125  100.859  181.834   17.361  119.719   48.118  177.828   8.5304 -58.10950 48.86786 
1 1 1   -1   10    6 o  266.049   8.6372  406.963   26.299  409.277  160.411  406.899   26.659  238.191   59.122  266.011   8.7569 -27.81996 59.76697 
1 1 1   -1   10    7 o   88.231   25.604   47.438   27.372   56.648  190.601   47.244   27.659  142.153   62.051   88.107   25.786 54.04615 67.19576 
1 1 1   -1   10    8 o   37.325   18.416 -60.6700   28.351  189.325  202.368 -65.6749   28.633  170.263   68.255   36.657   18.163 133.6063 70.63010 
1 1 1   -1   10    9 o  526.999   11.348  1603.01   68.441  978.924  331.824  1630.74   69.946  332.257   86.440  531.476   11.499 -199.2195 87.20164 
1 1 1   -1   10   10 o   70.596   30.473   1.0170   44.925  126.840  300.254  -1.8643   45.436  164.066   74.308   69.881   30.404 94.18526 80.28715 
1 1 1   -1   10   11 o  178.477   26.592  197.787   52.658   65.859  165.068  212.734   55.561  130.337   57.296  184.971   27.045 -54.63362 63.35869 
1 1 1   -1   10   12 o  127.911   59.110   40.945  203.120   40.945  203.120   0.0000   0.0000  127.911   59.110  ?   ?  0.000000 59.10950 
1 1 1   -1   10   13 o  118.190   56.744 -21.4072  222.582 -21.4072  222.582   0.0000   0.0000  118.190   56.744  ?   ?  0.000000 56.74409 
1 1 1   -1   10   14 f  140.598   66.267  266.409  276.570  266.409  276.570   0.0000   0.0000  140.598   66.267  ?   ?  0.000000 66.26723 
1 1 1   -1   10   15 o  111.514   53.968   73.329  211.180   73.329  211.180   0.0000   0.0000  111.514   53.968  ?   ?  0.000000 53.96766 
1 1 1   -1   10   16 o   96.941   46.238   62.767  142.625   62.767  142.625   0.0000   0.0000   96.941   46.238  ?   ?  0.000000 46.23764 
1 1 1   -1   10   17 o   75.143   37.476 -37.5772  130.144 -37.5772  130.144   0.0000   0.0000   75.143   37.476  ?   ?  0.000000 37.47644 
1 1 1   -1   10   18 o   62.494   30.679   4.1904   75.466   4.1904   75.466   0.0000   0.0000   62.494   30.679  ?   ?  0.000000 30.67865 
1 1 1   -1   10   19 o   57.449   29.543   50.607  142.639   50.607  142.639   0.0000   0.0000   57.449   29.543  ?   ?  0.000000 29.54288 
1 1 1   -1   10   20 o   47.582   24.321   18.337   79.692   18.337   79.692   0.0000   0.0000   47.582   24.321  ?   ?  0.000000 24.32127 
1 1 1   -1   10   21 o   41.162   21.245  -6.7409   85.957  -6.7409   85.957   0.0000   0.0000   41.162   21.245  ?   ?  0.000000 21.24544 
1 1 1   -1   10   22 o   36.131   18.816 -119.5471  164.667 -119.5471  164.667   0.0000   0.0000   36.131   18.816  ?   ?  0.000000 18.81553 
1 1 1   -1   11    1 o   24.375   11.220  -5.5255   7.2143 -19.9291   58.607  -5.3039   7.2696   74.165   33.276   24.659   11.318 49.50691 35.14753 
1 1 1   -1   11    2 o  274.944   5.2131  433.250   16.403  418.385  112.321  433.574   16.581  256.934   39.460  275.043   5.2677 -18.10855 39.80961 
1 1 1   -1   11    3 o  165.613   5.6904  157.244   10.785  158.663   98.663  157.227   10.850  154.835   49.379  165.603   5.7251 -10.76753 49.71012 
1 1 1   -1   11    4 o  485.846   10.874  1359.99   60.464  1375.23  293.362  1359.32   61.791  445.766   58.950  485.651   11.117 -39.88437 59.98935 
1 1 1   -1   11    6 o  162.279   11.423  152.587   21.080   89.091  177.212  153.498   21.231  146.357   61.758  162.757   11.471 -16.39989 62.81388 
1 1 1   -1   11    7 o  180.457   11.634  188.670   23.900  230.518  232.202  188.222   24.027  181.710   73.018  180.227   11.712 1.483704 73.95135 
1 1 1   -1   11    8 o  148.358   18.429  130.703   30.617 -114.8474  257.964  134.211   30.835  133.536   63.258  150.402   18.290 -16.86670 65.84890 
1 1 1   -1   11    9 o  205.187   16.429  247.590   38.257  175.004  287.326  248.900   38.601  167.544   74.527  205.697   16.537 -38.15289 76.34009 
1 1 1   -1   11   10 o  193.383   21.055  225.559   45.845  406.442  328.741  221.972   46.297  188.835   81.970  191.628   21.480 -2.793060 84.73756 
1 1 1   -1   11   12 o   72.740   31.932   2.4736   51.116   5.5567  195.531   2.2474   52.958  116.630   55.198   73.729   32.431 42.90065 64.02057 
1 1 1   -1   11   13 o  142.564   32.181  141.012   51.262   31.163  228.313  146.844   52.605  117.031   56.511  145.365   32.443 -28.33377 65.16154 
1 1 1   -1   11   14 o   48.005   21.280  -3.3382   23.231  129.280  191.157  -5.3262   23.404  116.745   55.045   47.247   21.125 69.49802 58.95986 
1 1 1   -1   11   15 o   76.277   24.804   39.638   24.808  -7.9915  140.340   41.174   25.205   88.948   43.267   77.526   24.983 11.42236 49.96173 
1 1 1   -1   11   16 o   27.927   13.672 -25.1462   14.678   53.412  143.591 -25.9757   14.755   85.247   41.942   27.783   13.624 57.46423 44.09877 
1 1 1   -1   11   17 f   75.934   17.275   40.013   14.674 -48.1136   81.543   42.963   14.918   58.692   29.333   78.981   17.007 -20.28824 33.90619 
1 1 1   -1   11   18 o   32.124   15.229  -9.5025   15.004   12.092   79.463 -10.3008   15.279   55.899   28.081   32.098   15.260 23.80095 31.95961 
1 1 1   -1   11   19 o   28.915   14.187 -18.0568   16.068   2.8258   78.165 -18.9781   16.418   47.544   24.284   28.990   14.247 18.55395 28.15511 
1 1 1   -1   11   20 o   36.162   17.017   4.6763   18.109   68.042  163.500   3.8893   18.221   43.176   22.457   35.902   16.948 7.274452 28.13447 
1 1 1   -1   11   21 o   26.219   13.181 -23.9272   17.689 -46.4044  163.861 -23.6622   17.793   37.208   19.375   26.338   13.239 10.87038 23.46636 
1 1 1   -1   12    2 o  180.254   5.0176  186.157   10.351  181.049   98.828  186.214   10.408  165.913   48.796  180.280   5.0446 -14.36665 49.05590 
1 1 1   -1   12    3 o  137.873   8.1199  109.518   12.756   81.040  119.305  109.848   12.829  131.915   52.569  138.077   8.1548 -6.161713 53.19735 
1 1 1   -1   12    5 o  507.982   11.410  1487.69   66.335  1451.71  345.430  1489.07   67.593  443.025   70.491  508.146   11.623 -65.12122 71.44295 
1 1 1   -1   12    6 o  240.918   8.2101  333.547   22.637   0.0000   0.0000  333.547   22.637  ?   ?   240.918   8.2101 0.000000 8.210055 
1 1 1   -1   12    7 o  191.222   10.411  211.485   22.698  250.137  235.007  211.121   22.804  180.940   73.193  191.046   10.470 -10.10591 73.93848 
1 1 1   -1   12    8 o  133.564   19.848  107.574   29.416 -38.0791  261.251  109.444   29.604  136.747   64.438  134.764   19.784 1.983994 67.40689 
1 1 1   -1   12    9 o  123.706   23.389   95.089   31.900 -35.2817  292.759   96.655   32.091  136.324   65.351  124.767   23.332 11.55647 69.39137 
1 1 1   -1   12   11 o  223.424   17.444  300.037   44.250 -25.5505  416.144  303.760   44.502  132.524   66.236  224.819   17.432 -92.29466 68.49173 
1 1 1   -1   12   12 o   86.875   31.421   48.075   40.130 -125.3270  383.361   49.996   40.352  118.271   59.700   88.052   31.549 30.21836 67.52393 
1 1 1   -1   12   13 f  151.973   14.756  139.617   25.340  152.223  174.617  139.345   25.612  119.103   54.957  151.723   14.944 -32.61983 56.95253 
1 1 1   -1   12   14 o  156.545   14.075  149.121   24.947   10.041  135.710  153.985   25.379   90.062   43.508  159.087   14.085 -69.02460 45.73090 
1 1 1   -1   12   15 o   24.736   12.514 -55.3849   17.417  -6.3187  139.634 -56.1603   17.554   79.942   39.696   24.770   12.535 55.17163 41.62790 
1 1 1   -1   12   16 o  140.344   9.1372  118.700   14.596   36.359   87.655  121.048   14.802   69.531   33.904  141.700   9.1772 -72.16808 35.12442 
1 1 1   -1   12   17 o  ?   ?  -65.8008   16.253 -19.2656   86.152 -67.5182   16.551   54.519   27.610  ?   ?  0.000000 27.60986 
1 1 1   -1   12   18 o   24.624   12.415 -38.3031   16.317 -13.3089   82.810 -39.3127   16.644   47.416   24.280   24.770   12.495 22.64630 27.30638 
1 1 1   -1   12   19 o   49.943   19.937   28.758   17.188   16.870   87.414   29.236   17.531   42.859   22.092   50.037   20.078 -7.178219 29.85326 
1 1 1   -1   12   20 o   87.136   18.738   76.290   18.131   4.0376  153.658   77.311   18.259   37.942   19.753   87.702   18.759 -49.75991 27.24094 
1 1 1   -1   13    1 o  394.510   7.5759  892.987   34.205  752.261  167.024  899.147   34.946  345.928   43.125  395.849   7.7137 -49.92123 43.80972 
1 1 1   -1   13    2 o  182.379   4.2962  190.510   8.9673  207.790  111.934  190.398   8.9962  176.268   51.956  182.325   4.3114 -6.057144 52.13465 
1 1 1   -1   13    3 o  143.521   6.9418  118.178   11.402  137.790  120.635  118.002   11.453  149.433   54.411  143.412   6.9784 6.021637 54.85689 
1 1 1   -1   13    4 o  230.208   5.7350  303.858   15.109   64.242  151.362  306.269   15.185  134.600   56.951  231.120   5.7410 -96.52019 57.23984 
1 1 1   -1   13    5 o   65.510   19.994   25.384   16.361 -67.8832  180.291   26.159   16.429  118.551   55.098   66.348   19.988 52.20294 58.61131 
1 1 1   -1   13    6 o  215.939   8.3282  268.307   20.582  308.184  228.666  267.982   20.665  189.407   73.586  215.802   8.3674 -26.39473 74.06004 
1 1 1   -1   13    7 o   35.361   17.331 -45.2588   23.783  116.043  224.997 -47.0814   23.917  147.827   65.840   35.094   17.236 112.7328 68.05922 
1 1 1   -1   13    8 o  159.543   13.101  149.359   23.710  276.600  346.287  148.759   23.766  165.605   76.757  159.202   13.162 6.403427 77.87704 
1 1 1   -1   13   10 o  183.411   16.403  201.855   34.067  255.761  399.581  201.460   34.192  143.780   70.584  183.187   16.486 -39.40730 72.48389 
1 1 1   -1   13   11 o   94.310   23.986   58.333   25.949  169.856  246.210   57.080   26.094  128.212   61.042   93.197   24.237 35.01478 65.67720 
1 1 1   -1   13   12 o   66.149   24.338   25.512   24.225   24.968  208.365   25.519   24.391  105.203   51.506   66.219   24.412 38.98378 56.99876 
1 1 1   -1   13   13 o   67.714   24.744   29.044   24.979 -113.4713  176.853   31.945   25.232   84.369   42.315   69.932   24.959 14.43729 49.12748 
1 1 1   -1   13   14 o   68.989   19.997   32.757   16.705   15.454   76.713   33.619   17.116   73.485   34.716   69.759   20.248 3.725746 40.18906 
1 1 1   -1   13   15 o  101.759   13.435   66.412   15.264   21.789   79.782   68.107   15.551   66.657   32.468  102.997   13.520 -36.33929 35.17065 
1 1 1   -1   13   16 o   73.952   20.102   44.139   17.459   6.6807   82.070   45.914   17.868   56.200   28.273   75.286   20.282 -19.08652 34.79578 
1 1 1   -1   13   17 o   33.026   16.014 -12.7356   18.823 -89.3880   90.535  -9.2726   19.243   44.727   23.028   34.409   16.562 10.31834 28.36527 
1 1 1   -1   13   18 o   64.243   21.401   47.181   18.427  122.318  101.414   44.616   18.739   46.255   23.841   61.322   21.549 -15.06656 32.13607 
1 1 1   -1   13   19 f   97.397   18.590   93.567   19.965  111.586  164.684   93.298   20.114   38.941   20.274   96.624   18.866 -57.68288 27.69400 
1 1 1   -1   14    1 o  378.401   45.795  923.353  194.282  923.353  194.282   0.0000   0.0000  378.401   45.795  ?   ?  0.000000 45.79454 
1 1 1   -1   14    2 o  357.120   7.0240  732.009   28.708  644.558  166.061  734.703   29.146  312.046   48.041  357.762   7.1186 -45.71561 48.56547 
1 1 1   -1   14    3 o  271.300   6.0021  422.230   18.636  458.457  157.174  421.714   18.768  254.034   55.605  271.129   6.0486 -17.09523 55.93281 
1 1 1   -1   14    4 o  297.425   7.0622  508.181   24.039  664.532  185.356  505.506   24.244  304.429   55.236  296.628   7.1415 7.800232 55.69526 
1 1 1   -1   14    5 o   52.766   18.954   14.144   14.573  172.928  170.573   12.977   14.626  155.070   62.487   51.678   18.926 103.3922 65.29070 
1 1 1   -1   14    6 o  130.245   10.877   98.912   16.065 -62.1922  207.025   99.888   16.114  119.300   56.559  130.895   10.855 -11.59512 57.59101 
1 1 1   -1   14    7 o  161.971   11.368  153.144   20.939  308.686  284.647  152.298   20.996  166.762   74.180  161.502   11.434 5.260086 75.05550 
1 1 1   -1   14    8 o  274.986   10.722  439.591   33.745  602.447  367.557  438.207   33.888  181.659   82.251  274.527   10.786 -92.86823 82.95516 
1 1 1   -1   14    9 o   95.994   26.006   60.594   29.279   27.458  328.432   60.859   29.396  126.138   62.319   96.184   26.058 29.95394 67.54784 
1 1 1   -1   14   10 o   46.621   20.740  -4.5871   22.257 -118.8647  222.676  -3.4339   22.369  101.067   50.176   47.305   20.930 53.76221 54.36645 
1 1 1   -1   14   11 o   52.407   21.687   8.6312   21.222   85.642  189.713   7.6553   21.356  107.411   51.777   51.914   21.641 55.49698 56.11718 
1 1 1   -1   14   12 o   74.324   24.327   38.132   23.849 -81.1945  154.040   41.063   24.140   81.613   40.714   76.766   24.419 4.847084 47.47580 
1 1 1   -1   14   13 o   53.678   20.766   16.680   18.150   55.167  128.542   15.897   18.333   81.738   40.108   53.155   20.784 28.58270 45.17340 
1 1 1   -1   14   14 o   76.272   19.401   42.580   16.975   53.904   72.208   41.917   17.465   70.105   33.284   75.139   19.968 -5.033630 38.81474 
1 1 1   -1   14   15 o  174.092   9.5940  188.498   19.041 -75.4810   71.971  208.367   19.745   47.805   24.314  183.281   9.4454 -135.4761 26.08464 
1 1 1   -1   14   16 o   24.131   12.250 -48.9794   17.645   24.129   82.355 -52.4968   18.064   49.304   25.162   24.011   12.209 25.29314 27.96780 
1 1 1   -1   14   17 o  135.422   13.677  138.379   20.907 -42.5282   95.317  147.523   21.429   41.152   21.301  140.199   13.523 -99.04672 25.23097 
1 1 1   -1   14   18 o   67.575   22.826   65.631   20.962   1.6490  146.142   66.975   21.181   38.011   19.785   68.119   22.945 -30.10823 30.29707 
1 1 1   -1   15    1 o  157.071   2.7543  141.252   4.9511  200.396   86.351  141.057   4.9592  172.472   43.696  156.962   2.7607 15.51033 43.78310 
1 1 1   -1   15    2 o  394.813   8.1928  896.741   37.019  904.542  190.070  896.433   37.742  365.976   46.424  394.703   8.3551 -28.72641 47.16946 
1 1 1   -1   15    3 o  362.741   7.5525  756.756   31.354  736.305  184.446  757.364   31.817  320.893   52.004  362.861   7.6616 -41.96786 52.56509 
1 1 1   -1   15    4 o  218.918   5.7870  275.154   14.499  294.020  163.632  275.005   14.556  185.250   63.755  218.855   5.8115 -33.60547 64.01978 
1 1 1   -1   15    5 o   92.807   16.457   52.162   16.840 -135.7638  167.153   54.089   16.926   99.641   48.171   94.616   16.215 5.024696 50.82683 
1 1 1   -1   15    6 o  162.222   10.884  153.544   20.089 -53.8627  220.432  155.281   20.173  117.424   56.401  163.146   10.867 -45.72198 57.43847 
1 1 1   -1   15    7 o   44.152   19.304  -2.1418   18.513   14.433  204.886  -2.2782   18.590  117.767   55.958   44.166   19.326 73.60113 59.20103 
1 1 1   -1   15    8 o  155.846   10.085  142.047   17.891  269.731  165.738  140.541   17.996  152.700   61.573  154.975   10.204 -2.274918 62.41287 
1 1 1   -1   15    9 o  205.100   8.5301  244.460   20.023  228.930  182.860  244.649   20.144  131.838   58.991  205.161   8.5792 -73.32285 59.61109 
1 1 1   -1   15   10 o  123.248   16.217   94.254   22.318   84.083  158.025   94.461   22.544  102.592   48.860  123.289   16.384 -20.69714 51.53373 
1 1 1   -1   15   11 o   52.638   21.254   12.621   19.776  161.997  139.764   9.5690   19.977  102.844   48.035   50.734   21.021 52.10994 52.43369 
1 1 1   -1   15   13 o   30.490   15.134 -36.9605   20.213   35.500  133.611 -38.6578   20.449   66.166   33.600   30.364   15.097 35.80144 36.83612 
1 1 1   -1   15   14 o   56.014   22.392   28.664   21.714 -26.9145  134.151   30.159   22.005   54.507   28.061   56.961   22.615 -2.454365 36.03989 
1 1 1   -1   15   15 o   91.228   18.635   69.826   18.799 -13.1372   75.710   75.277   19.407   46.051   23.552   95.045   18.507 -48.99330 29.95366 
1 1 1   -1   15   16 o   52.142   21.495   36.840   20.740   35.823   86.285   36.903   21.366   43.077   22.193   51.639   21.597 -8.562756 30.96646 
1 1 1   -1   15   17 o  ?   ?  -100.6461   22.452   13.728  145.687 -103.4287   22.724   37.847   19.699  ?   ?  0.000000 19.69909 
1 1 1   -1   16    1 o  320.594   6.4198  590.318   23.555  629.472  139.984  589.178   23.895  308.023   40.707  320.265   6.5194 -12.24246 41.22583 
1 1 1   -1   16    2 o   97.760   7.2123   55.265   8.0123  129.215  102.192   54.807   8.0370  136.252   50.008   97.345   7.2665 38.90722 50.53343 
1 1 1   -1   16    3 o  204.512   5.5961  240.166   13.098  476.893  152.105  238.398   13.147  247.599   55.098  203.752   5.6379 43.84645 55.38576 
1 1 1   -1   16    4 o  130.305   7.0578   98.049   10.486   99.625  143.646   98.041   10.514  127.284   54.715  130.296   7.0774 -3.011719 55.17062 
1 1 1   -1   16    6 o  111.860   10.536   73.536   13.329 -58.7548  161.823   74.440   13.375   99.578   47.955  112.560   10.504 -12.98165 49.09192 
1 1 1   -1   16    7 o  226.006   6.2887  294.579   16.266  136.259  142.134  296.680   16.374  121.298   53.248  226.805   6.3080 -105.5076 53.62081 
1 1 1   -1   16    8 o  208.671   7.2623  252.362   17.343  164.009  136.482  253.812   17.485  119.591   52.347  209.255   7.3012 -89.66476 52.85361 
1 1 1   -1   16    9 o  162.973   9.8290  157.026   18.247   2.1950  115.616  160.981   18.478   84.268   40.570  165.019   9.8289 -80.75141 41.74344 
1 1 1   -1   16   10 o  120.994   13.598   91.012   18.503   75.032  113.811   91.446   18.753   85.800   41.029  121.166   13.768 -35.36599 43.27710 
1 1 1   -1   16   12 o   37.445   17.909 -14.3061   21.707   25.743  106.312 -16.0484   22.175   61.820   31.233   37.297   17.908 24.52212 36.00251 
1 1 1   -1   16   13 o   31.640   15.840 -41.4305   24.249 -20.4057  125.775 -42.2421   24.713   52.518   27.044   31.848   15.951 20.67010 31.39703 
1 1 1   -1   16   14 o  ?   ?  -108.8326   23.236 -70.4083  135.777 -109.9919   23.584   45.434   23.570  ?   ?  0.000000 23.56991 
1 1 1   -1   16   15 o   79.136   23.932   79.368   23.519 -32.0022   82.804   89.141   24.529   39.969   20.639   84.658   24.139 -44.68864 31.75925 
1 1 1   -1   17    1 f  206.948   2.7666  245.286   6.5526  186.726   80.694  245.675   6.5743  161.230   42.958  207.111   2.7736 -45.88083 43.04703 
1 1 1   -1   17    3 o  130.717   4.6338   98.081   6.9322  134.525  103.280   97.916   6.9479  130.760   49.800  130.606   4.6483 0.1535797 50.01600 
1 1 1   -1   17    5 o  135.264   6.8583  105.925   10.582   67.231  127.615  106.193   10.619  107.475   48.582  135.432   6.8735 -27.95657 49.06533 
1 1 1   -1   17    6 o  172.086   6.1047  170.950   12.023  135.445  128.152  171.266   12.076  115.322   50.595  172.239   6.1263 -56.91735 50.96441 
1 1 1   -1   17    7 o   32.259   14.993  -9.9368   13.351   85.217  126.995 -11.0002   13.425   98.584   45.959   31.851   14.880 66.73287 48.30801 
1 1 1   -1   17    8 o  110.649   11.514   74.269   14.367   54.721  125.151   74.530   14.462   85.915   41.571  110.813   11.574 -24.89769 43.15208 
1 1 1   -1   17    9 o   47.156   19.381   9.9849   16.797 -54.2095  106.680   11.617   17.009   66.168   33.140   48.491   19.665 17.67698 38.53470 
1 1 1   -1   17   11 o   51.153   20.954   19.758   19.554   74.443  110.104   17.978   19.870   61.144   30.992   50.031   20.867 11.11301 37.36213 
1 1 1   -1   17   12 f   49.586   25.531 -28.9318  111.604 -28.9318  111.604   0.0000   0.0000   49.586   25.531  ?   ?  0.000000 25.53117 
1 1 1   -1   17   13 o   64.007   22.456   47.678   20.347   77.604  127.548   46.896   20.611   46.888   24.281   62.948   22.549 -16.05966 33.13609 
1 1 1   -1   17   14 o   24.151   12.413 -82.8598   24.220 -28.3558  139.188 -84.5617   24.596   40.364   20.990   24.243   12.460 16.12118 24.40989 
1 1 1   -1   18    1 o  120.431   3.8667   83.195   5.3294   74.050   63.090   83.260   5.3485  104.418   39.110  120.478   3.8791 -16.06008 39.30168 
1 1 1   -1   18    2 o   62.331   10.610   23.282   7.2976   20.785   71.911   23.308   7.3355   85.993   37.810   62.354   10.662 23.63897 39.28438 
1 1 1   -1   18    3 o   71.983   9.2707   30.659   7.4598   11.102   89.740   30.795   7.4857   87.337   39.967   72.142   9.2820 15.19509 41.03037 
1 1 1   -1   18    5 o  131.583   53.666  255.744  127.558  255.744  127.558   0.0000   0.0000  131.583   53.666  ?   ?  0.000000 53.66613 
1 1 1   -1   18    6 f   80.940   12.313   40.403   11.046 -64.5191  113.735   41.402   11.099   71.897   35.722   82.006   12.198 -10.10818 37.74747 
1 1 1   -1   18    7 o   60.991   18.011   25.444   13.440   14.375  117.511   25.590   13.529   74.064   36.715   61.137   18.075 12.92677 40.92292 
1 1 1   -1   18    8 o   52.117   19.332   18.314   15.341 -38.3046  110.981   19.417   15.490   63.134   31.899   53.166   19.476 9.967575 37.37428 
1 1 1   -1   18    9 o   29.274   14.352 -23.4652   16.350 -15.9015  121.769 -23.6040   16.500   59.184   30.236   29.404   14.416 29.77958 33.49699 
1 1 1   -1   18   10 f   30.109   14.714 -19.5050   16.771   20.037  135.795 -20.1175   16.901   54.769   28.198   30.064   14.708 24.70507 31.80352 
1 1 1   -1   18   11 o   34.670   16.416  -3.9645   17.335   37.054  116.400  -4.8949   17.531   49.452   25.491   34.460   16.372 14.99172 30.29584 
1 1 1   -1   18   12 o  124.354   14.945  120.274   20.844 -22.1105  123.178  124.471   21.149   43.299   22.462  126.659   14.873 -83.35988 26.93973 
1 1 1   -1   18   13 o   39.982   20.795   28.341  139.589   28.341  139.589   0.0000   0.0000   39.982   20.795  ?   ?  0.000000 20.79527 
1 1 1   -1   19    1 o   96.974   45.782   49.114  133.006   0.0000   0.0000   49.114  133.006  ?   ?    96.974   45.782 0.000000 45.78204 
1 1 1   -1   19    2 o   42.102   13.596   10.554   7.4619   49.672   68.658   10.087   7.5063   86.097   37.417   41.428   13.652 44.66892 39.82976 
1 1 1   -1   19    4 o   61.071   11.874   23.264   8.0002   2.0056   90.690   23.431   8.0315   73.118   35.381   61.293   11.878 11.82526 37.32184 
1 1 1   -1   19    5 o   80.287   9.0518   38.855   8.1721   90.279  104.933   38.542   8.1969   80.894   38.871   79.927   9.1246 0.9673691 39.92741 
1 1 1   -1   19    6 o  102.283   7.7824   62.458   9.0416   90.732  114.551   62.281   9.0699   73.513   36.407  102.116   7.8203 -28.60295 37.23788 
1 1 1   -1   19    8 o   38.198   16.574   5.2028   13.427 -57.2600  131.618   5.8597   13.498   54.043   27.821   38.705   16.705 15.33833 32.45127 
1 1 1   -1   19    9 o  ?   ?  -87.7679   16.082 -18.3748  128.047 -88.8800   16.210   50.376   25.999  ?   ?  0.000000 25.99850 
1 1 1   -1   19   10 f   78.421   18.969   54.224   16.838   43.471  119.073   54.444   17.009   47.430   24.500   78.278   19.145 -30.84843 31.09337 
1 1 1   -1   19   11 o   78.561   19.558   59.812   17.516  145.194  163.752   58.824   17.617   44.045   22.903   77.261   19.826 -33.21526 30.29212 
1 1 1   -1   19   12 o   24.451   12.483 -49.8122   20.413 -65.8214  160.639 -49.5495   20.580   37.890   19.728   24.593   12.553 13.29754 23.38306 
1 1 1   -1   20    1 o   78.922   5.6749   36.310   5.0915   52.917   58.172   36.181   5.1111   79.452   34.485   78.773   5.7081 0.6789551 34.95441 
1 1 1   -1   20    2 o  157.199   3.2714  142.142   5.8854  153.407   81.408  142.083   5.9009  101.969   42.358  157.164   3.2807 -55.19490 42.48507 
1 1 1   -1   20    3 o  138.454   3.2010  110.325   5.0721  107.415   83.241  110.336   5.0816   83.315   38.261  138.459   3.2068 -55.14419 38.39470 
1 1 1   -1   20    4 o   74.343   8.4259   33.456   7.0423   37.769   87.011   33.428   7.0655   66.987   32.896   74.295   8.4606 -7.307747 33.96642 
1 1 1   -1   20    5 f   82.428   8.2044   41.242   7.6368   53.626  102.127   41.173   7.6582   64.039   32.123   82.339   8.2374 -18.30042 33.16267 
1 1 1   -1   20    7 o   19.867   10.078 -36.8647   11.786   13.026  125.675 -37.3074   11.838   52.861   27.211   19.853   10.074 33.00723 29.01601 
1 1 1   -1   20    8 o   75.063   14.643   41.689   12.127   37.992  133.398   41.720   12.178   49.428   25.546   75.011   14.711 -25.58325 29.47885 
1 1 1   -1   20    9 o   30.046   14.288  -5.0969   13.410   5.6738  135.997  -5.2027   13.476   44.677   23.187   30.059   14.303 14.61792 27.24328 
1 1 1   -1   20   10 o  ?   ?  -67.5698   16.135 -44.8741  139.305 -67.8784   16.245   40.112   20.862  ?   ?  0.000000 20.86172 
1 1 1   -1   20   11 o   77.344   20.806   70.950   18.819   0.0000   0.0000   70.950   18.819  ?   ?    77.344   20.806 0.000000 20.80608 
1 1 1   -1   21    1 o   18.682   9.1978 -13.6028   6.9439   14.388   58.580 -14.0017   6.9932   62.422   29.734   18.620   9.1793 43.80230 31.11903 
1 1 1   -1   21    3 o   46.686   14.465   14.893   8.5258 -19.1011   73.051   15.363   8.5844   55.339   27.673   47.349   14.489 7.989483 31.23608 
1 1 1   -1   21    4 o  122.607   5.5484   88.411   7.7854   81.093   89.673   88.466   7.8150   62.521   31.170  122.634   5.5682 -60.11345 31.66309 
1 1 1   -1   21    5 o   52.305   14.318   19.695   8.8215   58.412   95.704   19.363   8.8592   56.216   28.536   51.785   14.417 4.430954 31.97150 
1 1 1   -1   21    6 o   28.393   12.871  -1.0485   9.0315   34.352  114.770  -1.2690   9.0596   50.845   26.165   28.280   12.847 22.56528 29.14921 
1 1 1   -1   21    7 o   37.446   14.850   9.8051   9.4783   43.194  126.437   9.6164   9.5051   47.066   24.367   37.256   14.841 9.810539 28.53066 
1 1 1   -1   21    8 f   41.120   16.382   14.866   11.584   47.276  137.659   14.635   11.626   43.104   22.389   40.896   16.372 2.207645 27.73669 
1 1 1   -1   21    9 o   20.997   10.681 -37.3589   13.919   42.178  139.827 -38.1550   13.989   39.157   20.372   20.937   10.656 18.21983 22.99069 
1 1 1   -1   22    1 o  146.092   2.7334  122.858   4.5702  119.164   59.092  122.881   4.5839   82.686   35.306  146.103   2.7414 -63.41685 35.41185 
1 1 1   -1   22    2 o   34.223   12.438   7.0021   6.2991   5.9653   61.120   7.0132   6.3329   54.046   26.735   34.263   12.468 19.78212 29.49965 
1 1 1   -1   22    4 o   24.360   11.576  -7.1982   8.7735   49.965   88.356  -7.7675   8.8171   52.474   26.714   24.135   11.507 28.33951 29.08681 
1 1 1   -1   22    5 o   60.169   13.242   26.297   8.8716   26.655   91.453   26.293   8.9136   47.558   24.427   60.097   13.311 -12.53838 27.81819 
1 1 1   -1   22    6 o   35.228   14.497   8.3577   9.4129   11.624   94.994   8.3253   9.4595   43.493   22.444   35.213   14.517 8.279861 26.72962 
1 1 1    0  -23    1 o   56.984   7.1663   19.468   4.5702   18.249   4.6356   61.697   27.289   55.006   7.5640   84.253   25.841 -29.24749 26.92549 
1 1 1    0  -23    2 o  148.375   2.1698  126.329   3.6845  128.751   3.7175  -8.3788   27.721  149.791   2.1685   45.501   21.298 104.2901 21.40788 
1 1 1    0  -23    3 o  130.407   3.0526   97.809   4.5559  102.525   4.6250 -56.5516   26.461  133.519   3.0267   33.323   16.662 100.1964 16.93463 
1 1 1    0  -23    4 o   34.712   12.237   6.8080   6.0469   6.1457   6.2219   18.085   25.674   33.879   12.354   56.921   23.728 -23.04240 26.75166 
1 1 1    0  -23    5 o   36.154   17.915 -49.9140   27.883 -102.0744  180.169 -48.6341   28.223   72.441   36.990   36.695   18.155 35.74558 41.20551 
1 1 1    0  -23    6 o  151.714   42.913  256.250   77.846   0.0000   0.0000  256.250   77.846  ?   ?   151.714   42.913 0.000000 42.91345 
1 1 1    0  -22    1 o   30.878   11.234   4.9962   5.1407   3.1499   5.2563   45.595   24.648   28.223   11.101   76.346   24.716 -48.12297 27.09460 
1 1 1    0  -22    2 o  ?   ?  -36.9774   7.1112 -43.9277   7.4510   34.047   23.819  ?   ?    68.101   24.256 0.000000 24.25616 
1 1 1    0  -22    3 o   16.384   8.2013 -17.5626   6.4927 -22.0667   6.7574   36.570   23.427   15.569   7.8671   70.813   24.130 -55.24346 25.37973 
1 1 1    0  -22    4 o  142.515   2.9525  116.629   4.8156  120.169   4.9414   49.787   21.470  144.657   2.9848   83.877   22.068 60.77936 22.26938 
1 1 1    0  -22    5 o  136.590   1.2681  106.825   1.9823  107.538   1.9939   45.900   18.422  137.046   1.2713   82.266   19.804 54.78009 19.84522 
1 1 1    0  -22    6 o   84.319   3.5206   40.866   3.3973   43.185   3.4812  -5.5378   15.573   86.680   3.5092   37.250   16.892 49.42962 17.25283 
1 1 1    0  -22    8 o   17.767   8.6241  -9.0781   5.4968  -6.5880   6.2178 -17.9860   11.760   21.003   9.9104   26.117   12.663 -5.114296 16.07977 
1 1 1    0  -22    9 o  198.517   2.5173  225.984   5.7191  226.806   6.6942  223.763   11.004  198.801   2.9423  196.967   4.8817 1.833679 5.699819 
1 1 1    0  -22   10 o   95.989   3.6443   52.956   4.0034   52.897   4.0132   65.171   57.439   95.934   3.6553   88.987   36.119 6.946899 36.30392 
1 1 1    0  -21    1 o  137.086   1.3334  107.608   2.0920  108.281   2.1015   33.831   22.005  137.514   1.3353   69.650   23.388 67.86356 23.42596 
1 1 1    0  -21    2 o   55.576   22.961   13.094   23.735   73.250  156.250   11.673   24.014   92.110   44.991   54.919   22.926 37.19072 50.49568 
1 1 1    0  -21    3 o   98.201   2.8112   55.324   3.1594   55.422   3.1652   28.747   52.308   98.287   2.8139   74.956   32.617 23.33143 32.73831 
1 1 1    0  -21    4 o  109.253   2.1611   68.401   2.7022   68.247   2.7380   74.168   16.760  109.128   2.1923  110.057   13.595 -0.9294815 13.77110 
1 1 1    0  -21    5 o   87.988   2.5548   44.387   2.5727   44.512   2.6127   40.410   14.748   88.109   2.5910   79.546   16.731 8.562996 16.93028 
1 1 1    0  -21    6 o  193.226   2.1707  213.939   4.8003  231.346   5.2545  126.101   11.803  200.919   2.2851  147.412   6.9963 53.50661 7.360004 
1 1 1    0  -21    7 o  224.240   2.9428  288.436   7.5523  308.265   9.4720  253.830   12.513  231.687   3.5723  209.815   5.2112 21.87146 6.318006 
1 1 1    0  -21    8 o  172.922   1.8930  171.276   3.7463  177.232   4.1685  146.259   8.5434  175.886   2.0708  159.395   4.6834 16.49120 5.120774 
1 1 1    0  -21    9 o  115.739   1.3574   76.690   1.7980   75.031   1.8687   97.384   6.6002  114.477   1.4264  130.110   4.4325 -15.63280 4.656364 
1 1 1    0  -21   10 o  118.431   3.9395   80.594   5.3395   87.319   64.915   80.549   5.3576  101.835   39.307  118.395   3.9541 -16.56059 39.50494 
1 1 1    0  -21   11 o   53.880   6.3600   17.019   3.8462   23.741   5.1226   8.3317   5.8232   63.587   7.1640   37.656   11.995 25.93092 13.97151 
1 1 1    0  -21   12 o  114.792   4.8266   75.887   6.3409   75.887   6.3409   0.0000   0.0000  114.792   4.8266  ?   ?  0.000000 4.826575 
1 1 1    0  -20    1 o  242.217   37.711  453.754  101.135   0.0000   0.0000  453.754  101.135  ?   ?   242.217   37.711 0.000000 37.71091 
1 1 1    0  -20    2 o  168.123   1.0328  161.781   1.9872  162.206   1.9969  118.488   20.164  168.343   1.0365  140.833   12.645 27.50993 12.68744 
1 1 1    0  -20    3 o  113.469   1.6526   73.720   2.1461   74.078   2.1624   50.318   17.485  113.744   1.6612   89.447   17.707 24.29711 17.78517 
1 1 1    0  -20    4 o  150.272   1.3930  129.271   2.3957  130.700   2.4264   73.830   15.116  151.100   1.4031  111.295   12.061 39.80470 12.14223 
1 1 1    0  -20    5 o  164.279   1.0500  154.466   1.9741  156.403   2.0092  100.443   10.609  165.306   1.0621  131.617   7.0692 33.68803 7.148581 
1 1 1    0  -20    6 o   69.734   3.3562   27.892   2.6785   25.405   2.8072   53.176   8.9501   66.432   3.7070   95.375   8.2819 -28.94286 9.073673 
1 1 1    0  -20    7 o  212.168   2.4103  257.905   5.8525  295.560   7.6551  204.935   9.0793  227.061   2.9459  188.894   4.1999 38.16643 5.129999 
1 1 1    0  -20    8 o   97.170   5.5761   54.564   6.1750 -25.1977   70.590   55.179   6.1988   72.684   34.010   97.719   5.5658 -25.03471 34.46257 
1 1 1    0  -20    9 o  115.508   1.3745   76.378   1.8170   75.720   1.9923   79.633   4.4296  115.004   1.5137  117.829   3.2849 -2.825005 3.616839 
1 1 1    0  -20   10 o   36.393   11.549   7.7095   5.4025   7.7099   5.4342   7.6762   50.135   36.416   11.586   71.026   31.384 -34.60991 33.45470 
1 1 1    0  -20   11 o   43.713   6.8284   11.305   3.3044   13.979   4.8802   9.0403   4.4903   48.209   9.1805   38.602   10.062 9.607365 13.62045 
1 1 1    0  -20   12 o   55.577   4.2465   17.850   2.6806   12.410   4.3120   21.277   3.4222   45.469   8.6014   60.606   4.9779 -15.13625 9.937949 
1 1 1    0  -20   13 o   66.343   4.1345   25.384   3.1235   12.797   5.5289   31.285   3.7855   45.786   10.737   73.627   4.5143 -27.84092 11.64773 
1 1 1    0  -20   14 o  181.104   0.8989  187.719   1.8630  141.556   4.8347  195.769   2.0190  157.143   2.6883  184.944   0.9539 -27.80090 2.852520 
1 1 1    0  -19    1 o   93.760   3.4826   50.395   3.7369   53.744   3.8177 -26.2596   18.265   96.827   3.4451   33.390   16.088 63.43757 16.45244 
1 1 1    0  -19    2 o  148.380   10.250  128.424   17.298   0.0000   0.0000  128.424   17.298  ?   ?   148.380   10.250 0.000000 10.24953 
1 1 1    0  -19    3 f  102.696   1.8916   60.378   2.2233   61.090   2.2487   29.409   14.834  103.299   1.9021   68.920   18.443 34.37923 18.54115 
1 1 1    0  -19    4 o   62.852   6.4641   22.966   4.5834   16.763   4.9782   57.482   11.744   53.238   8.4531   98.970   10.530 -45.73263 13.50318 
1 1 1    0  -19    5 o  136.358   1.1152  106.415   1.7403  106.882   1.7753   94.896   8.8169  136.657   1.1351  128.472   5.9967 8.184998 6.103188 
1 1 1    0  -19    6 o  107.635   1.3037   66.310   1.6059   66.430   1.6410   63.584   7.8122  107.732   1.3309  104.909   6.5392 2.823029 6.673267 
1 1 1    0  -19    7 o  141.725   3.1219  115.094   5.0637  133.733   71.620  115.000   5.0764  134.380   41.971  141.666   3.1311 -7.286057 42.08794 
1 1 1    0  -19    8 o  170.318   0.9630  166.016   1.8770  166.022   1.8780  160.512   58.373  170.321   0.9634  152.491   34.281 17.83038 34.29474 
1 1 1    0  -19    9 o  281.637   3.5250  454.785   11.362  452.923   16.162  456.605   15.975  280.772   5.0299  281.929   4.9512 -1.156708 7.057866 
1 1 1    0  -19   10 o   76.774   1.6787   33.745   1.4750   37.877   3.8718   33.043   1.5953   81.130   4.1842   75.968   1.8349 5.162346 4.568895 
1 1 1    0  -19   11 o   34.698   8.2782   7.2514   3.2414   11.271   5.2191   4.7276   4.1358   43.102   10.644   29.654   10.138 13.44845 14.69934 
1 1 1    0  -19   12 o  254.321   4.2702  371.407   12.429  371.407   12.429   0.0000   0.0000  254.321   4.2702  ?   ?  0.000000 4.270150 
1 1 1    0  -19   13 o  ?   ?  -31.6224   4.3323 -42.9635   6.6144 -23.1017   5.7332  ?   ?   ?   ?  0.000000      ? 
1 1 1    0  -19   14 o  215.702   3.6696  266.990   9.0587  266.990   9.0587   0.0000   0.0000  215.702   3.6696  ?   ?  0.000000 3.669559 
1 1 1    0  -19   15 o  165.189   0.8187  156.169   1.5478  181.887   6.0647  154.378   1.6008  178.113   2.9752  164.238   0.8517 13.87480 3.094672 
1 1 1    0  -19   16 o   74.182   33.973  -3.3651   65.014   0.0000   0.0000  -3.3651   65.014  ?   ?    74.182   33.973 0.000000 33.97281 
1 1 1    0  -18    1 o   15.374   7.6661 -14.2164   5.4347 -13.2610   5.6731 -24.8752   18.948   16.341   8.0945   35.004   16.739 -18.66336 18.59378 
1 1 1    0  -18    2 o   87.243   1.4950   43.563   1.4926   43.635   1.4990   35.207   16.207   87.315   1.5001   75.732   18.789 11.58305 18.84916 
1 1 1    0  -18    3 o  149.805   1.1679  128.432   2.0023  128.198   2.0244  138.960   13.588  149.668   1.1819  155.425   7.6387 -5.757080 7.729635 
1 1 1    0  -18    5 o  288.203   5.7408  476.649   18.935  464.716  129.186  476.911   19.142  261.309   44.811  288.274   5.8021 -26.96451 45.18506 
1 1 1    0  -18    6 o   26.950   10.999   1.5531   5.3626   1.6276   5.4116  -2.5056   39.935   27.149   11.061   65.193   28.431 -38.04314 30.50734 
1 1 1    0  -18    7 o   90.336   2.3430   46.720   2.4223   54.586   2.9199   29.357   4.3381   97.639   2.6130   71.335   5.3527 26.30394 5.956493 
1 1 1    0  -18    8 o  294.212   3.8065  496.015   12.817  511.587   18.198  480.689   18.055  298.595   5.3253  289.419   5.4508 9.176331 7.620410 
1 1 1    0  -18    9 o  197.638   1.8819  223.599   4.2567  223.599   4.2567   0.0000   0.0000  197.638   1.8819  ?   ?  0.000000 1.881947 
1 1 1    0  -18   10 o  329.008   5.9684  622.010   22.473  622.010   22.473   0.0000   0.0000  329.008   5.9684  ?   ?  0.000000 5.968441 
1 1 1    0  -18   11 o  103.698   1.0767   61.543   1.2778   84.812   3.7226   58.435   1.3605  121.686   2.6730  101.045   1.1765 20.64108 2.920483 
1 1 1    0  -18   12 o   76.659   1.5721   33.639   1.3792   28.913   4.0252   34.268   1.4681   70.776   5.0016   77.370   1.6580 -6.593575 5.269216 
1 1 1    0  -18   13 o   18.198   7.8681  -0.3626   3.0050   11.078   5.9762  -4.2342   3.4765   42.843   11.809   15.431   7.3196 27.41212 13.89325 
1 1 1    0  -18   14 o  111.819   1.0228   71.562   1.3089   50.104   5.6292   72.789   1.3458   93.191   5.3000  112.773   1.0427 -19.58255 5.401583 
1 1 1    0  -18   15 f  172.934   0.8377  171.153   1.6578  221.113   6.6423  167.834   1.7120  196.410   2.9550  171.248   0.8735 25.16182 3.081422 
1 1 1    0  -18   16 o   29.969   8.1248   5.3801   2.8566   2.7434   5.6505   6.2853   3.3108   28.892   11.463   32.351   8.7371 -3.458405 14.41341 
1 1 1    0  -18   17 o   73.340   1.4159   30.792   1.1884   0.0000   0.0000   30.792   1.1884  ?   ?    73.340   1.4159 0.000000 1.415864 
1 1 1    0  -17    1 o   94.770   2.0687   51.411   2.2437   51.250   2.2580   64.050   19.996   94.621   2.0851  103.231   17.554 -8.609566 17.67750 
1 1 1    0  -17    2 o  545.117   12.352  1719.41   77.062  1719.41   77.062   0.0000   0.0000  545.117   12.352  ?   ?  0.000000 12.35242 
1 1 1    0  -17    3 o  549.487   13.085  1748.40   82.285  2150.56  390.345  1729.70   84.176  538.957   64.570  546.351   13.462 -7.394226 65.95833 
1 1 1    0  -17    4 o  315.633   6.0131  571.460   21.721  570.518   22.082  599.566  120.630  315.359   6.1183  310.027   34.588 5.331726 35.12483 
1 1 1    0  -17    5 o  184.671   1.3135  195.172   2.7760  195.270   3.0326  194.663   6.8946  184.716   1.4346  184.376   3.2674 0.3395844 3.568460 
1 1 1    0  -17    6 o  107.158   1.3008   65.715   1.5953   65.560   1.7168   66.690   4.3162  107.031   1.4016  107.913   3.4949 -0.8823013 3.765435 
1 1 1    0  -17    7 o  158.254   0.9600  143.319   1.7387  187.681   3.6607  130.396   1.9758  181.085   1.7664  150.949   1.1437 30.13576 2.104315 
1 1 1    0  -17    8 o  480.592   7.3717  1326.48   40.545  1401.74   57.926  1254.19   56.771  493.198   10.263  466.399   10.636 26.79929 14.77976 
1 1 1    0  -17    9 o  133.043   0.7543  101.291   1.1485   95.491   1.7569  105.619   1.5177  129.174   1.1884  135.854   0.9761 -6.679413 1.537923 
1 1 1    0  -17   10 o  282.143   3.6665  456.000   11.839  447.136   16.826  464.691   16.661  279.232   5.2651  284.678   5.1139 -5.446106 7.339899 
1 1 1    0  -17   11 o  187.372   1.9940  200.970   4.2760  200.970   4.2760   0.0000   0.0000  187.372   1.9940  ?   ?  0.000000 1.994032 
1 1 1    0  -17   12 o  189.764   0.7300  206.072   1.5853  221.198   4.2699  203.653   1.7074  196.573   1.8980  188.646   0.7908 7.927322 2.056170 
1 1 1    0  -17   13 o  284.630   4.8694  464.950   15.862  464.950   15.862   0.0000   0.0000  284.630   4.8694  ?   ?  0.000000 4.869363 
1 1 1    0  -17   14 o   94.789   1.2260   51.425   1.3300   38.165   32.401   51.448   1.3311   79.989   28.312   94.810   1.2268 -14.82011 28.33843 
1 1 1    0  -17   15 o   12.767   6.2335  -5.5858   2.9904   15.068   28.822  -5.8106   3.0066   63.266   25.619   12.668   6.1991 50.59776 26.35801 
1 1 1    0  -17   16 o  127.576   0.8845   93.147   1.2914   57.654   35.775   93.193   1.2922   92.570   29.757  127.608   0.8848 -35.03732 29.76973 
1 1 1    0  -17   17 o   52.740   3.4916   16.024   2.0956   19.468   32.344   16.009   2.1000   67.205   27.165   52.715   3.5007 14.48981 27.38944 
1 1 1    0  -17   18 o   51.038   6.7634   15.305   3.8532  -4.0613   35.742   15.533   3.8758   58.444   26.120   51.425   6.7484 7.018860 26.97815 
1 1 1    0  -16    1 o   26.307   13.135 -42.9987   16.185 -10.6042  229.581 -43.1605   16.226  140.557   64.170   26.327   13.146 114.2302 65.50270 
1 1 1    0  -16    2 o  436.964   9.2395  1098.17   46.205  1098.17   46.205   0.0000   0.0000  436.964   9.2395  ?   ?  0.000000 9.239522 
1 1 1    0  -16    3 o  759.945   12.406  3333.71  107.897  3437.86  153.007  3230.69  152.174  768.499   17.397  744.645   17.856 23.85345 24.92994 
1 1 1    0  -16    4 f  730.349   11.388  3074.06   95.189  3135.11  135.103  3013.88  134.136  734.998   16.061  720.517   16.267 14.48120 22.85991 
1 1 1    0  -16    5 o  101.398   1.1449   58.837   1.3286   62.406   1.3658  -4.0943   5.7354  104.427   1.1428   21.997   10.080 82.42981 10.14469 
1 1 1    0  -16    6 o   76.657   2.3940   33.636   2.1003   27.470   2.3094   63.123   5.0504   69.271   2.9131  104.980   4.2036 -35.70894 5.114326 
1 1 1    0  -16    7 o  101.394   0.9438   58.832   1.0952   72.260   1.6894   49.096   1.4385  112.369   1.3137   92.623   1.3570 19.74596 1.888708 
1 1 1    0  -16    8 o  113.742   0.7845   74.032   1.0212   72.518   1.5187   75.281   1.3797  112.570   1.1788  114.696   1.0511 -2.125313 1.579368 
1 1 1    0  -16    9 o  138.643   0.7196  109.995   1.1418  118.323   1.8709  105.053   1.4413  143.792   1.1369  135.491   0.9295 8.301498 1.468524 
1 1 1    0  -16   10 o  241.717   2.8079  334.489   7.7675  331.782   11.108  337.078   10.866  240.679   4.0327  242.599   3.9136 -1.919983 5.619525 
1 1 1    0  -16   11 o  226.137   2.7342  292.763   7.0761  349.683   72.571  292.217   7.1100  240.491   26.824  225.925   2.7498 14.56557 26.96508 
1 1 1    0  -16   12 o   71.566   1.4945   29.312   1.2241   27.648   31.979   29.315   1.2250   75.036   27.896   71.569   1.4956 3.467812 27.93557 
1 1 1    0  -16   13 o  211.044   1.5570  254.921   3.7606  239.615   6.4318  262.872   4.6355  204.564   2.7473  214.299   1.8901 -9.735077 3.334677 
1 1 1    0  -16   14 o   75.794   1.2611   32.879   1.0939   21.465   4.5554   33.577   1.1269   60.743   6.6622   76.595   1.2855 -15.85181 6.785140 
1 1 1    0  -16   15 o   16.058   7.8998 -10.6408   5.0903 -10.7635   5.1145   2.2083   52.337   16.061   7.9046   73.930   32.387 -57.86926 33.33738 
1 1 1    0  -16   16 o  144.155   1.9031  118.978   3.1397  119.145   3.1437   52.177   62.914  144.256   1.9042   95.763   38.170 48.49313 38.21782 
1 1 1    0  -16   17 o  197.516   2.6725  223.517   6.0411  223.574   6.0612  214.902   74.155  197.541   2.6810  170.621   38.847 26.92012 38.93956 
1 1 1    0  -16   18 o  340.291   7.0546  668.908   27.474  784.542  146.586  664.698   27.970  322.802   40.575  339.149   7.2061 -16.34732 41.21035 
1 1 1    0  -16   19 o  139.310   1.0664  111.080   1.7002  141.844   52.076  111.048   1.7011  140.040   33.029  139.289   1.0671 0.7509003 33.04575 
1 1 1    0  -15    1 o  141.982   0.9632  115.360   1.5651  115.408   1.5661   77.696   43.569  142.012   0.9636  112.143   32.233 29.86883 32.24766 
1 1 1    0  -15    2 o   69.169   1.4523   27.380   1.1497   27.366   1.1560   28.723   10.994   69.151   1.4607   69.257   14.342 -0.1059875 14.41668 
1 1 1    0  -15    3 o  613.514   9.5962  2163.03   67.378  2068.33   94.468  2261.10   96.129  598.582   13.790  626.000   13.418 -27.41803 19.24056 
1 1 1    0  -15    4 o  500.309   7.4767  1435.95   42.810  1449.12   60.435  1422.69   60.651  501.979   10.520  497.348   10.656 4.630859 14.97354 
1 1 1    0  -15    5 o  389.287   5.8235  868.487   25.945  843.405   36.429  894.305   36.960  383.326   8.3038  394.741   8.1813 -11.41516 11.65707 
1 1 1    0  -15    6 o   62.139   3.5450   22.179   2.5106   1.2020   3.5730   42.636   3.5283   22.346   9.0300   86.294   3.5727 -63.94812 9.711057 
1 1 1    0  -15    7 o   13.578   6.5465  -4.7560   3.0366  -9.2312   4.4848  -0.9675   4.1264   15.196   7.4638   20.818   9.1076 -5.621962 11.77524 
1 1 1    0  -15    8 o   84.769   0.9215   41.120   0.8940   34.827   1.3364   46.219   1.2028   78.010   1.4969   89.870   1.1695 -11.85986 1.899562 
1 1 1    0  -15    9 o  130.123   0.9163   96.893   1.3645  116.960   42.829   96.872   1.3652  138.199   28.038  130.109   0.9169 8.090256 28.05253 
1 1 1    0  -15   10 o   18.470   7.3373   1.0040   2.3176 -10.0825   4.3440   5.4153   2.7401   14.368   7.1110   30.165   7.8586 -15.79739 10.59829 
1 1 1    0  -15   11 f   39.394   4.7415   9.0188   2.0948   8.8943   2.0968   71.647   47.046   39.112   4.7842  108.665   34.030 -69.55321 34.36428 
1 1 1    0  -15   12 o   52.126   9.3978   16.098   5.4001   16.371   5.4230 -16.0582   58.813   52.586   9.3538   75.498   33.641 -22.91280 34.91764 
1 1 1    0  -15   13 o   95.375   0.9990   52.055   1.0905   0.0000   0.0000   52.055   1.0905  ?   ?    95.375   0.9990 0.000000 0.9990445 
1 1 1    0  -15   14 o   82.820   1.0770   39.253   1.0208   55.059   2.5360   36.197   1.1151   98.072   2.2595   79.529   1.2252 18.54292 2.570282 
1 1 1    0  -15   15 o  168.838   0.7443  163.128   1.4381  197.208   4.4518  159.158   1.5196  185.603   2.0958  166.770   0.7962 18.83353 2.241945 
1 1 1    0  -15   16 o  105.330   0.9462   63.492   1.1405   75.293   3.9299   62.406   1.1918  114.645   2.9952  104.425   0.9973 10.22054 3.156884 
1 1 1    0  -15   17 o   22.640   10.147  -2.3855   5.4338  -2.8554   5.4643   39.397   51.524   22.281   10.064   87.164   34.606 -64.88342 36.03947 
1 1 1    0  -15   18 o  164.286   2.1879  154.571   4.1137  154.497   4.1200  178.549   74.107  164.246   2.1918  152.367   41.414 11.87955 41.47151 
1 1 1    0  -15   19 o  338.229   4.5876  657.277   17.758  701.347   25.538  616.020   24.710  348.717   6.3990  326.732   6.6082 21.98557 9.198668 
1 1 1    0  -15   20 f   51.480   6.4353   15.533   3.7086   40.043   53.181   15.413   3.7177   84.406   34.564   51.270   6.4806 33.13581 35.16648 
1 1 1    0  -14    1 o  451.583   6.8863  1169.14   35.589  1154.16   49.561  1185.10   51.138  448.267   9.6605  454.206   9.8377 -5.939026 13.78791 
1 1 1    0  -14    2 o  357.262   5.1455  731.106   21.038  718.180   28.885  745.711   30.704  353.925   7.1311  360.614   7.4397 -6.689026 10.30542 
1 1 1    0  -14    3 o   70.623   1.6990   28.543   1.3732   28.974   1.3972   16.346   7.4324   71.154   1.7158   52.258   12.579 18.89602 12.69545 
1 1 1    0  -14    4 o  437.166   6.1687  1095.09   30.863  1052.30   43.179  1139.80   44.131  428.236   8.8102  445.706   8.6515 -17.47028 12.34785 
1 1 1    0  -14    5 o   83.433   0.9450   39.834   0.9023   38.568   1.1324   42.036   1.4934   82.095   1.2052   85.706   1.5225 -3.610535 1.941817 
1 1 1    0  -14    6 o   96.803   0.8192   53.623   0.9076   53.856   1.4000   53.455   1.1920   97.011   1.2610   96.650   1.0776 0.3610992 1.658738 
1 1 1    0  -14    7 o   68.918   1.5541   27.181   1.2258   10.967   28.317   27.212   1.2269   63.101   25.449   68.956   1.5547 -5.855633 25.49599 
1 1 1    0  -14    8 o  405.228   8.4486  942.228   39.182  942.228   39.182   0.0000   0.0000  405.228   8.4486  ?   ?  0.000000 8.448612 
1 1 1    0  -14    9 o   98.964   1.1590   56.047   1.3127   56.036   1.3134   66.174   40.237   98.955   1.1598  104.686   31.223 -5.731079 31.24482 
1 1 1    0  -14   10 o  115.630   0.6645   76.509   0.8794   76.260   1.4652   76.649   1.0995  115.439   1.1090  115.735   0.8301 -0.2951584 1.385261 
1 1 1    0  -14   11 o   35.971   2.3145   7.4367   0.9478   33.615   2.1437   1.0766   1.0566   76.635   2.4442   14.613   5.1179 62.02177 5.671637 
1 1 1    0  -14   12 o  197.052   0.7035  222.198   1.5865  262.589   5.2055  218.061   1.6658  214.195   2.1235  195.209   0.7456 18.98578 2.250626 
1 1 1    0  -14   13 o  226.229   1.9647  292.921   5.0867  318.498   7.9699  275.341   6.6075  235.870   2.9525  219.318   2.6325 16.55208 3.955621 
1 1 1    0  -14   14 o  262.447   4.4249  394.590   13.291  394.217   86.219  394.599   13.451  254.307   30.216  262.446   4.4785 -8.139694 30.54561 
1 1 1    0  -14   15 o  256.924   2.6752  377.921   7.8660  426.446   11.989  341.248   10.423  272.847   3.8395  244.081   3.7312 28.76564 5.353868 
1 1 1    0  -14   16 o  198.477   1.2690  225.451   2.8826  236.318   5.9496  222.118   3.2952  203.157   2.5589  196.999   1.4615 6.157776 2.946903 
1 1 1    0  -14   17 o  299.550   3.7136  514.311   12.731  570.965   18.772  466.068   17.323  315.366   5.2013  284.908   5.3128 30.45825 7.434993 
1 1 1    0  -14   18 o  331.227   6.7369  632.054   25.538  630.293   25.910  692.080  151.270  330.729   6.8453  304.714   44.707 26.01489 45.22797 
1 1 1    0  -14   19 o   90.451   5.9303   47.306   6.1049   47.522   6.1561   34.495   47.460   90.651   5.9671   82.062   32.999 8.589310 33.53369 
1 1 1    0  -14   20 o  105.893   1.3062   64.188   1.5830   36.682   50.498   64.215   1.5837   82.981   33.796  105.916   1.3066 -22.93467 33.82145 
1 1 1    0  -14   21 o   38.540   9.1449   9.0024   3.9729   3.0625   5.9552   13.766   5.3332   29.811   11.787   47.635   10.097 -17.82368 15.52026 
1 1 1    0  -13    1 o  241.085   2.5459  332.673   7.0243  328.738   8.1806  343.719   13.705  239.644   2.9828  244.972   4.8883 -5.328674 5.726436 
1 1 1    0  -13    2 o  299.808   3.6515  514.594   12.529  450.114   16.189  610.903   19.785  280.334   5.0458  326.573   5.2936 -46.23907 7.313187 
1 1 1    0  -13    3 o  886.601   13.988  4528.45  141.929  4093.33  196.936  4998.67  204.727  839.706   20.493  928.705   19.262 -88.99982 28.12424 
1 1 1    0  -13    4 o  367.461   5.3921  773.395   22.676  748.827   31.736  799.019   32.411  361.403   7.6731  373.326   7.5860 -11.92358 10.78994 
1 1 1    0  -13    5 o  190.485   1.0047  207.637   2.1903  243.296   58.736  207.587   2.1918  202.535   25.936  190.462   1.0055 12.07297 25.95537 
1 1 1    0  -13    6 f  269.488   3.9470  415.769   12.173  417.401   12.320  348.476   79.116  270.015   3.9868  242.057   29.145 27.95750 29.41651 
1 1 1    0  -13    7 o  497.387   7.5651  1418.12   43.063  1288.36   59.962  1556.35   61.885  473.614   11.062  520.662   10.386 -47.04773 15.17364 
1 1 1    0  -13    8 o  399.430   5.8084  913.931   26.552  912.260   37.568  915.599   37.532  398.850   8.2302  399.581   8.2072 -0.7316284 11.62302 
1 1 1    0  -13    9 o  252.718   3.8924  365.648   11.258  365.648   11.258   0.0000   0.0000  252.718   3.8924  ?   ?  0.000000 3.892415 
1 1 1    0  -13   10 o  470.924   7.0727  1271.31   38.119  1288.67   54.051  1254.14   53.765  473.707   9.9701  467.305   10.053 6.402466 14.15873 
1 1 1    0  -13   11 o   52.919   3.0454   16.084   1.8366   6.8047   4.2154   18.258   2.0405   34.171   10.086   56.386   3.1749 -22.21512 10.57358 
1 1 1    0  -13   12 o  211.088   1.7893  255.007   4.3225   0.0000   0.0000  255.007   4.3225  ?   ?   211.088   1.7893 0.000000 1.789267 
1 1 1    0  -13   13 o   58.722   1.3048   19.733   0.8769   49.577   2.4758   15.453   0.9377   93.068   2.3244   51.963   1.5767 41.10545 2.808714 
1 1 1    0  -13   14 o  127.537   0.7000   93.079   1.0218   71.989   1.5202  110.457   1.3800  112.159   1.1844  138.933   0.8679 -26.77394 1.468304 
1 1 1    0  -13   15 o  317.113   4.1513  575.996   15.066  653.809   22.156  509.067   20.548  337.706   5.7326  297.960   6.0258 39.74548 8.317019 
1 1 1    0  -13   16 f  218.650   2.2364  273.665   5.5962  291.297   8.5214  260.294   7.4208  225.537   3.3014  213.210   3.0412 12.32724 4.488661 
1 1 1    0  -13   17 o  144.933   0.7714  120.206   1.2795   94.516   2.0355  136.986   1.6451  128.508   1.3840  154.717   0.9291 -26.20871 1.666940 
1 1 1    0  -13   18 o   31.002   8.2464   5.7410   2.9768   17.369   6.2235   2.2913   3.3897   53.836   10.478   23.745   9.0270 30.09116 13.83019 
1 1 1    0  -13   19 o  137.458   3.1231  108.286   4.9130  108.305   4.9269  104.872   65.582  137.469   3.1316  119.293   40.374 18.17623 40.49558 
1 1 1    0  -13   20 o   49.790   9.6986   14.911   5.3278  -7.8228   69.530   15.045   5.3435   77.265   35.290   50.022   9.6839 27.24313 36.59451 
1 1 1    0  -13   21 o   77.830   5.1096   35.006   4.5260   12.628   7.9257   45.835   5.5133   45.785   13.903   89.051   5.4358 -43.26580 14.92811 
1 1 1    0  -13   22 o   18.161   8.8772 -11.3389   6.1148 -16.8709   8.8936  -6.3790   8.4211   21.645   10.607   25.973   12.014 -4.327545 16.02618 
1 1 1    0  -12    1 o  286.764   3.5859  470.836   11.768  504.751   16.283  433.749   17.028  296.845   4.7931  275.137   5.4077 21.70795 7.226137 
1 1 1    0  -12    2 o  139.518   0.6816  111.387   1.0883  112.153   1.1796  107.008   2.8207  139.996   0.7363  136.740   1.8025 3.256119 1.947034 
1 1 1    0  -12    3 o  374.287   7.3608  803.326   31.530  782.628  148.757  804.300   32.263  358.949   36.729  374.496   7.5277 -15.54691 37.49236 
1 1 1    0  -12    4 o  278.246   4.5564  443.354   14.509  443.743   14.705  429.009   89.290  278.366   4.6158  268.154   29.588 10.21198 29.94565 
1 1 1    0  -12    5 o  450.006   6.5384  1160.42   33.674  1126.73   47.484  1194.51   47.760  443.097   9.3638  456.259   9.1466 -13.16147 13.08970 
1 1 1    0  -12    6 o  138.947   0.5418  110.477   0.8616  109.225   1.2322  111.675   1.2052  138.157   0.7793  139.698   0.7538 -1.541199 1.084225 
1 1 1    0  -12    7 o  195.588   0.7735  218.906   1.7315  218.906   1.7315   0.0000   0.0000  195.588   0.7735  ?   ?  0.000000 0.7735248 
1 1 1    0  -12    8 o  396.936   5.5756  902.378   25.328  876.889   35.642  928.381   36.000  391.113   7.9627  402.446   7.8163 -11.33243 11.15792 
1 1 1    0  -12    9 o  180.970   0.5299  187.407   1.0976  181.283   1.6337  192.445   1.4818  177.988   0.8020  183.386   0.7060 -5.397751 1.068512 
1 1 1    0  -12   11 o  362.318   7.1823  752.489   29.782  786.761  144.397  750.967   30.436  361.774   35.327  361.936   7.3478 -0.1621094 36.08262 
1 1 1    0  -12   12 o   92.981   0.7302   49.473   0.7770   37.188   1.1306   60.471   1.0697   80.614   1.2254  102.798   0.9093 -22.18394 1.525912 
1 1 1    0  -12   13 o  551.981   11.297  1752.30   71.366  1752.30   71.366   0.0000   0.0000  551.981   11.297  ?   ?  0.000000 11.29713 
1 1 1    0  -12   14 o  752.992   12.346  3265.99  106.392  3576.97  152.311  2969.67  148.678  785.749   16.937  715.287   18.162 70.46198 24.83426 
1 1 1    0  -12   15 o  272.954   3.5555  426.593   11.107  447.487   15.890  406.634   15.531  279.476   4.9680  266.405   5.0939 13.07077 7.115423 
1 1 1    0  -12   16 o  271.480   3.4934  422.035   10.854  410.372   15.399  433.550   15.301  267.602   5.0280  275.069   4.8604 -7.466431 6.993208 
1 1 1    0  -12   17 o  111.519   1.1097   71.171   1.4163  101.925   4.3092   67.446   1.4996  133.422   2.8221  108.561   1.2070 24.86190 3.069384 
1 1 1    0  -12   18 f  396.128   8.5614  904.529   38.813   0.0000   0.0000  904.529   38.813  ?   ?   396.128   8.5614 0.000000 8.561407 
1 1 1    0  -12   19 o  267.989   4.8849  412.293   14.982  412.293   14.982   0.0000   0.0000  267.989   4.8849  ?   ?  0.000000 4.884913 
1 1 1    0  -12   20 o  139.521   3.2534  111.595   5.1949   0.0000   0.0000  111.595   5.1949  ?   ?   139.521   3.2534 0.000000 3.253435 
1 1 1    0  -12   21 o   49.838   8.7830   14.847   4.8266   35.284   9.5309   7.7976   5.5974   76.803   11.171   36.728   11.767 40.07478 16.22460 
1 1 1    0  -12   22 o   57.000   7.3345   19.128   4.6735   22.643   7.5990   16.990   5.9270   61.089   11.285   53.010   10.139 8.079048 15.17070 
1 1 1    0  -12   23 o   20.177   9.4368  -5.1062   5.4238   9.9744   9.4335 -12.5533   6.6291   42.770   15.262   18.745   9.1795 24.02447 17.80966 
1 1 1    0  -11    1 o  438.993   9.2558  1108.46   46.502  1129.65  207.871  1107.34   47.711  419.041   44.002  438.711   9.5025 -19.67029 45.01644 
1 1 1    0  -11    2 o  371.975   7.4866  794.265   31.871  792.292   32.595  837.175  152.028  371.484   7.6669  367.429   36.642 4.055389 37.43599 
1 1 1    0  -11    3 o   91.378   0.7364   47.782   0.7701   58.011   0.9879   31.939   1.2295  100.684   0.8574   74.706   1.4380 25.97826 1.674193 
1 1 1    0  -11    4 o  362.193   4.8698  751.481   20.186  762.964   28.697  740.235   28.400  364.755   6.8743  359.277   6.9070 5.477783 9.744927 
1 1 1    0  -11    5 o  463.312   7.0675  1230.79   37.475  1275.63   53.374  1187.20   52.628  471.223   9.8971  454.556   10.117 16.66672 14.15267 
1 1 1    0  -11    6 o  221.745   1.8924  281.403   4.8025  272.613   6.7788  290.261   6.8048  218.239   2.7141  225.194   2.6403 -6.955078 3.786500 
1 1 1    0  -11    7 o  523.985   8.2419  1574.49   49.425  1556.39   69.727  1592.77   70.068  520.396   11.708  526.457   11.630 -6.061096 16.50197 
1 1 1    0  -11    8 o   94.546   0.5869   51.152   0.6350   47.588   1.0045   53.525   0.8196   91.192   0.9625   96.714   0.7405 -5.522141 1.214364 
1 1 1    0  -11    9 o   69.028   0.9417   27.267   0.7439   8.4179   20.952   27.291   0.7444   54.786   21.962   69.059   0.9419 -14.27275 21.98256 
1 1 1    0  -11   10 o  170.982   0.5104  167.292   0.9988  167.582   1.5120  167.066   1.3304  171.130   0.7720  170.867   0.6803 0.2633972 1.029038 
1 1 1    0  -11   11 o  114.997   0.8138   75.674   1.0710   0.0000   0.0000   75.674   1.0710  ?   ?   114.997   0.8138 0.000000 0.8137758 
1 1 1    0  -11   12 o  212.211   2.4624  257.744   5.9804  257.744   5.9804   0.0000   0.0000  212.211   2.4624  ?   ?  0.000000 2.462441 
1 1 1    0  -11   13 o  394.201   5.5450  890.197   25.016  1037.85   36.608  760.848   34.263  425.442   7.5187  364.195   8.2205 61.24658 11.14034 
1 1 1    0  -11   14 o  279.184   3.4321  446.224   10.966  445.573   15.519  446.873   15.498  278.914   4.8617  279.322   4.8481 -0.4074097 6.865927 
1 1 1    0  -11   15 o  187.906   0.9474  202.053   2.0374  179.261   2.5853  239.407   3.3098  176.988   1.2764  204.534   1.4140 -27.54611 1.904841 
1 1 1    0  -11   16 o  331.008   4.4888  627.608   17.005  679.891   24.584  579.649   23.546  344.356   6.2380  317.935   6.4711 26.42114 8.988201 
1 1 1    0  -11   17 o  180.124   1.5724  185.684   3.2414  199.369   5.7452  179.294   3.9259  186.616   2.6900  176.990   1.9382 9.625504 3.315551 
1 1 1    0  -11   18 f  276.818   5.1874  439.446   16.434  438.880   16.577  471.790  125.267  276.634   5.2361  266.343   42.526 10.29065 42.84736 
1 1 1    0  -11   19 o  184.951   1.7824  195.812   3.7728  215.198   9.5175  192.198   4.1094  193.723   4.2928  183.230   1.9597 10.49330 4.719000 
1 1 1    0  -11   20 o  177.144   1.8517  179.660   3.7540  241.926   10.640  170.807   4.0120  205.292   4.5286  172.715   2.0297 32.57643 4.962678 
1 1 1    0  -11   21 o   91.616   4.2440   48.199   4.4499   45.409   6.8561   50.230   5.8493   88.422   6.8281   93.254   5.5051 -4.832542 8.770892 
1 1 1    0  -11   22 o   77.299   6.0115   34.681   5.2762   31.316   11.205   35.640   5.9809   71.191   14.250   78.226   6.7466 -7.034386 15.76595 
1 1 1    0  -11   23 o  179.108   2.9916  184.019   6.1322  110.762   10.245  224.917   7.6549  138.335   6.4712  197.947   3.3790 -59.61157 7.300311 
1 1 1    0  -10    1 o  583.607   8.8998  1961.25   59.443  2067.68   84.839  1858.62   83.312  597.473   12.407  566.212   12.857 31.26154 17.86725 
1 1 1    0  -10    2 o  133.884   0.5396  102.573   0.8268  108.521   1.0421   92.469   1.3582  137.710   0.6612  127.116   0.9336 10.59389 1.144024 
1 1 1    0  -10    3 o  281.057   3.1355  452.337   10.085  475.635   14.511  430.565   14.027  288.107   4.4009  274.111   4.4715 13.99597 6.273939 
1 1 1    0  -10    4 o  163.081   0.4791  152.189   0.8942  154.893   1.2684  149.516   1.2609  164.523   0.6736  161.642   0.6816 2.880966 0.9582990 
1 1 1    0  -10    5 o  151.758   0.4886  131.789   0.8485  123.981   1.1790  140.181   1.2223  147.193   0.6999  156.515   0.6824 -9.321457 0.9774497 
1 1 1    0  -10    6 o  540.714   8.3327  1678.46   51.565  1562.89   72.113  1799.38   73.762  520.834   12.098  559.026   11.529 -38.19122 16.71194 
1 1 1    0  -10    7 o  183.733   0.4831  193.173   1.0159  190.657   1.4849  195.386   1.3928  182.531   0.7108  184.782   0.6586 -2.250259 0.9690616 
1 1 1    0  -10    8 o  243.741   2.1067  340.009   5.8766  335.442   8.3142  344.568   8.3072  242.080   3.0010  245.352   2.9585 -3.271759 4.214101 
1 1 1    0  -10    9 o  256.362   3.4840  376.210   10.222  376.210   10.222   0.0000   0.0000  256.362   3.4840  ?   ?  0.000000 3.484030 
1 1 1    0  -10   10 o  423.221   9.0102  1027.23   43.642   0.0000   0.0000  1027.23   43.642  ?   ?   423.221   9.0102 0.000000 9.010206 
1 1 1    0  -10   11 o  277.689   3.3854  441.386   10.759  477.389   15.602  408.746   14.856  288.750   4.7214  267.181   4.8584 21.56943 6.774612 
1 1 1    0  -10   12 f  308.030   6.0603  543.510   21.364   0.0000   0.0000  543.510   21.364  ?   ?   308.030   6.0603 0.000000 6.060262 
1 1 1    0  -10   13 o  140.761   0.6300  113.381   1.0149   95.090   1.4366  131.605   1.4340  128.907   0.9738  151.652   0.8262 -22.74481 1.277073 
1 1 1    0  -10   14 o  422.690   6.3468  1023.90   30.703  1055.08   43.608  993.256   43.234  428.770   8.8868  415.991   9.0813 12.77911 12.70613 
1 1 1    0  -10   15 o  105.517   0.9958   63.713   1.2025   54.575   1.7443   71.990   1.6601   97.654   1.5607  112.160   1.2933 -14.50601 2.026940 
1 1 1    0  -10   17 o   14.223   6.9250  -6.5282   3.6186   5.6740   6.6856 -11.5841   4.3035   34.965   12.797   13.564   6.7726 21.40131 14.47893 
1 1 1    0  -10   18 f  250.711   4.9651  360.288   14.246  360.007   14.351  379.253  117.899  250.610   5.0038  239.009   44.747 11.60080 45.02563 
1 1 1    0  -10   19 o  414.117   8.6321  988.301   40.911  1002.68  194.501  987.635   41.847  381.591   45.430  413.908   8.8341 -32.31766 46.28135 
1 1 1    0  -10   20 o   84.494   3.5012   40.921   3.3857   62.880   12.772   39.261   3.5113  103.442   10.956   82.755   3.7074 20.68694 11.56583 
1 1 1    0  -10   21 o   88.077   4.8012   44.708   4.8213   26.430   13.793   47.252   5.1459   65.020   17.948   90.531   4.9859 -25.51136 18.62746 
1 1 1    0  -10   22 o   89.281   3.8877   45.770   3.9724   30.702   10.653   48.204   4.2812   70.690   13.662   91.608   4.0835 -20.91794 14.25900 
1 1 1    0  -10   23 o   35.258   12.071   6.8840   5.8634   30.516   11.651  -1.1319   6.7853   69.749   15.038   26.670   11.673 43.07930 19.03659 
1 1 1    0  -10   24 o  135.585   3.2520  105.554   5.0461   13.597   10.910  130.579   5.6915   47.924   16.464  150.796   3.2979 -102.8718 16.79141 
1 1 1    0   -9    1 o  197.101   0.6774  222.310   1.5280  221.209   1.6332  230.034   4.3266  196.612   0.7258  200.475   1.8858 -3.863174 2.020615 
1 1 1    0   -9    2 o  347.593   4.8477  692.454   19.284  657.575   26.918  729.227   27.640  338.446   6.9496  356.437   6.7757 -17.99097 9.706030 
1 1 1    0   -9    3 f  427.136   6.1194  1046.65   29.914  1088.11   42.647  1006.50   41.970  434.984   8.5669  418.306   8.7670 16.67834 12.25767 
1 1 1    0   -9    4 o  108.784   0.4928   67.718   0.6135   69.989   0.8720   65.493   0.8632  110.592   0.6890  106.981   0.7051 3.610718 0.9857900 
1 1 1    0   -9    5 o   35.165   1.1598   7.0765   0.4668   6.4123   0.6949   7.6226   0.6300   33.422   1.8236   36.495   1.5085 -3.073376 2.366653 
1 1 1    0   -9    6 o  182.380   0.4776  190.340   0.9969  174.496   1.3339  210.388   1.5005  174.624   0.6674  191.743   0.6838 -17.11969 0.9555210 
1 1 1    0   -9    7 o  184.103   0.4724  193.952   0.9953  204.733   1.5155  185.775   1.3199  189.149   0.7001  180.179   0.6401 8.970169 0.9486024 
1 1 1    0   -9    8 o  407.511   5.7604  951.614   26.865  1004.27   38.349  900.870   37.648  418.357   8.0095  396.195   8.3029 22.16171 11.53649 
1 1 1    0   -9    9 o  150.251   0.4553  129.184   0.7829  115.550   1.0726  144.728   1.1453  142.101   0.6596  159.034   0.6293 -16.93266 0.9115903 
1 1 1    0   -9   10 o  489.155   10.023  1373.38   56.110  1268.53  232.163  1379.88   57.824  455.069   45.175  490.269   10.306 -35.20013 46.33545 
1 1 1    0   -9   11 o  140.283   0.6932  112.613   1.1130   0.0000   0.0000  112.613   1.1130  ?   ?   140.283   0.6932 0.000000 0.6932382 
1 1 1    0   -9   12 f  217.611   1.7829  271.000   4.4403  297.681   6.7114  250.229   5.9216  228.062   2.5714  209.097   2.4745 18.96452 3.568627 
1 1 1    0   -9   13 o  304.765   5.8688  532.029   20.470   0.0000   0.0000  532.029   20.470  ?   ?   304.765   5.8688 0.000000 5.868848 
1 1 1    0   -9   14 o  127.340   0.6473   92.791   0.9433  107.958   1.5135   83.156   1.2063  137.353   0.9628  120.547   0.8743 16.80539 1.300577 
1 1 1    0   -9   15 o  318.711   3.9838  581.611   14.531  613.585   21.063  552.570   20.073  327.253   5.6238  310.555   5.6478 16.69855 7.970239 
1 1 1    0   -9   16 o  189.156   0.8224  204.748   1.7802  207.607   5.9990  204.472   1.8642  190.443   2.7524  189.028   0.8617 1.414810 2.884153 
1 1 1    0   -9   17 o  215.997   1.8997  267.019   4.6959  263.502   9.3436  268.207   5.4317  214.510   3.8060  216.470   2.1925 -1.960556 4.392366 
1 1 1    0   -9   18 o  212.232   4.6204  258.083   11.223  258.083   11.223   0.0000   0.0000  212.232   4.6204  ?   ?  0.000000 4.620428 
1 1 1    0   -9   19 o  135.427   1.1619  104.960   1.8008  160.542   67.530  104.920   1.8014  155.718   38.185  135.401   1.1625 20.31676 38.20277 
1 1 1    0   -9   20 o  344.596   8.8872  685.816   35.049  685.816   35.049   0.0000   0.0000  344.596   8.8872  ?   ?  0.000000 8.887233 
1 1 1    0   -9   21 o  163.353   1.8568  152.783   3.4714  151.139   18.830  152.840   3.5319  160.790   10.287  163.382   1.8889 -2.592896 10.45859 
1 1 1    0   -9   22 o  169.626   2.1761  164.818   4.2245   6.6733   8.7948  212.251   4.8166   38.416   14.556  192.492   2.1864 -154.0753 14.71894 
1 1 1    0   -9   23 o   40.227   11.501   9.8357   5.5606 -33.0796   13.145   19.189   6.1367   23.808   11.880   56.415   9.8639 -32.60715 15.44107 
1 1 1    0   -9   24 o   87.595   43.031   4.8121  149.279   0.0000   0.0000   4.8121  149.279  ?   ?    87.595   43.031 0.000000 43.03062 
1 1 1    0   -8    1 o  155.866   0.5103  139.020   0.9103  147.069   1.2129  128.636   1.3776  160.314   0.6611  149.931   0.8029 10.38342 1.039989 
1 1 1    0   -8    2 o   9.9667   3.7704   0.4026   0.5895  -1.1595   0.6438   8.5083   1.4665   6.0095   2.9249   38.402   3.3710 -32.39286 4.462996 
1 1 1    0   -8    3 o   28.384   3.2820   4.6744   1.0465   4.1052   1.6740   5.0395   1.3408   26.255   5.7321   29.381   4.0990 -3.126127 7.046888 
1 1 1    0   -8    4 o  347.251   4.6488  690.804   18.475  688.780   26.145  692.823   26.110  346.540   6.5922  347.559   6.5642 -1.018829 9.303000 
1 1 1    0   -8    5 o  308.331   5.0356  544.824   17.769  472.145   94.605  547.482   18.091  278.460   30.169  309.075   5.1145 -30.61508 30.59903 
1 1 1    0   -8    6 o  533.237   10.922  1639.71   66.654  1477.42  263.492  1650.81   68.895  470.320   49.706  534.911   11.254 -64.59088 50.96379 
1 1 1    0   -8    7 o  219.186   1.1003  274.935   2.7601  197.860   49.486  275.175   2.7644  180.927   24.532  219.282   1.1016 -38.35484 24.55655 
1 1 1    0   -8    8 o   11.477   5.5638  -3.8433   2.2685  -3.9297   12.531  -3.8404   2.3066   35.411   15.667   11.632   5.6319 23.77920 16.64806 
1 1 1    0   -8    9 o  219.659   2.2839  276.166   5.7414  291.672   62.904  276.036   5.7655  221.238   25.299  219.607   2.2940 1.631409 25.40266 
1 1 1    0   -8   10 o  294.695   5.0791  497.422   17.130   0.0000   0.0000  497.422   17.130  ?   ?   294.695   5.0791 0.000000 5.079086 
1 1 1    0   -8   11 o  238.599   3.1886  325.867   8.7068   0.0000   0.0000  325.867   8.7068  ?   ?   238.599   3.1886 0.000000 3.188555 
1 1 1    0   -8   12 o  487.645   7.3334  1362.80   40.927  1269.89   57.037  1461.41   58.759  470.342   10.596  504.627   10.174 -34.28473 14.69000 
1 1 1    0   -8   13 o  411.139   5.8750  968.202   27.644  902.114   38.490  1038.61   39.728  396.651   8.4789  425.634   8.1556 -28.98331 11.76457 
1 1 1    0   -8   14 o  211.437   1.9685  255.848   4.7634   0.0000   0.0000  255.848   4.7634  ?   ?   211.437   1.9685 0.000000 1.968506 
1 1 1    0   -8   15 f  514.299   7.6111  1516.82   44.798  1657.45   64.449  1385.35   62.314  537.094   10.485  490.915   11.091 46.17972 15.26266 
1 1 1    0   -8   16 o  694.498   11.039  2774.44   87.742  2869.51  125.183  2682.63  123.017  704.507   15.526  681.063   15.783 23.44348 22.13936 
1 1 1    0   -8   17 o  187.263   4.1696  200.837   8.9361  201.155   8.9743  163.733   97.023  187.411   4.1841  158.543   48.742 28.86743 48.92088 
1 1 1    0   -8   18 o  273.330   5.1714  428.172   16.177  536.971  110.368  425.784   16.353  295.479   33.213  272.560   5.2426 22.91922 33.62417 
1 1 1    0   -8   19 o  195.601   2.0974  219.003   4.6952  175.921   15.638  223.271   4.9223  174.944   7.8108  197.495   2.1778 -22.55063 8.108698 
1 1 1    0   -8   20 o  186.141   1.9320  198.345   4.1157  162.768   14.461  201.481   4.2932  168.160   7.5141  187.604   1.9996 -19.44406 7.775577 
1 1 1    0   -8   21 o  206.541   7.1958  246.035   17.009  246.035   17.009   0.0000   0.0000  206.541   7.1958  ?   ?  0.000000 7.195848 
1 1 1    0   -8   22 o  104.475   4.2843   62.701   5.1226   10.415   16.658   68.162   5.3834   50.078   19.742  108.926   4.3185 -58.84785 20.20847 
1 1 1    0   -8   24 o   54.129   12.188   18.209   7.3681 -45.6703   50.039   19.625   7.4493   54.607   26.389   56.306   11.931 -1.698544 28.96116 
1 1 1    0   -8   25 f   42.660   14.358   10.890   8.2939   11.732   55.438   10.871   8.3883   67.972   31.218   42.686   14.439 25.28627 34.39566 
1 1 1    0   -7    1 o  386.026   5.2196  853.470   23.059  990.274   33.789  734.207   31.548  415.657   7.1030  357.853   7.7032 57.80478 10.47815 
1 1 1    0   -7    2 o  464.022   6.3554  1233.78   33.751  1293.84   48.202  1176.02   47.273  474.875   8.8692  452.701   9.1243 22.17346 12.72464 
1 1 1    0   -7    3 o  274.273   4.2441  430.736   13.322  409.033   82.327  431.320   13.500  262.417   27.838  274.456   4.2979 -12.03934 28.16772 
1 1 1    0   -7    4 o  539.756   7.7034  1670.93   47.586  1548.66   66.414  1799.91   68.214  518.977   11.182  559.617   10.651 -40.64075 15.44267 
1 1 1    0   -7    5 f  340.677   6.1019  665.226   23.791  667.791   24.306  606.710  116.089  341.322   6.2224  316.889   32.468 24.43350 33.05931 
1 1 1    0   -7    6 o   76.608   0.6930   33.584   0.6076   33.584   0.6079   33.339   18.590   76.609   0.6934   74.447   20.940 2.161240 20.95153 
1 1 1    0   -7    7 o  424.298   8.9281  1035.17   43.354  1035.17   43.354   0.0000   0.0000  424.298   8.9281  ?   ?  0.000000 8.928097 
1 1 1    0   -7    8 o  161.560   22.548  157.040   40.554   0.0000   0.0000  157.040   40.554  ?   ?   161.560   22.548 0.000000 22.54799 
1 1 1    0   -7    9 o  121.777   0.4585   84.861   0.6390   93.079   1.0069   79.318   0.8269  127.537   0.6899  117.733   0.6137 9.804131 0.9233212 
1 1 1    0   -7   10 o  361.286   6.6449  748.436   27.475  673.510  129.595  751.962   28.114  332.533   34.558  362.120   6.7838 -29.58682 35.21720 
1 1 1    0   -7   11 o  195.795   0.6262  219.370   1.4032  239.090   3.1661  214.550   1.5653  204.400   1.3534  193.632   0.7063 10.76895 1.526681 
1 1 1    0   -7   12 o  557.148   8.3757  1780.14   53.406  1771.34   75.366  1789.02   75.690  555.163   11.862  557.928   11.854 -2.764954 16.76974 
1 1 1    0   -7   13 o   92.022   0.7734   48.458   0.8146   29.118   1.1755   66.324   1.1298   71.331   1.4399  107.658   0.9170 -36.32669 1.707079 
1 1 1    0   -7   14 o  215.170   1.7178  264.953   4.2301  251.577   6.2746  276.097   5.7274  209.656   2.6150  219.641   2.2785 -9.984970 3.468430 
1 1 1    0   -7   15 o   29.898   8.1625   5.2904   2.8714  -6.6901   5.5858   9.5931   3.3475   19.696   9.3240   40.254   7.5436 -20.55746 11.99346 
1 1 1    0   -7   16 o  179.353   1.1772  184.082   2.4164  233.545   9.6330  180.760   2.4962  201.950   4.1679  177.727   1.2273 24.22285 4.344836 
1 1 1    0   -7   17 o  134.653   1.0333  103.759   1.5924   98.434   12.818  103.842   1.6049  130.640   8.6219  134.708   1.0410 -4.067398 8.684544 
1 1 1    0   -7   18 o  244.233   3.3573  341.550   9.3840  357.514   21.090  337.609   10.478  249.570   7.3838  242.799   3.7709 6.770020 8.291016 
1 1 1    0   -7   19 o  141.222   1.5708  114.142   2.5388   81.358   16.493  114.938   2.5694  117.980   12.401  141.713   1.5843 -23.73333 12.50158 
1 1 1    0   -7   20 o  118.805   2.9571   80.834   4.0206   91.752   14.914   79.978   4.1752  125.555   10.475  118.170   3.0872 7.385445 10.92049 
1 1 1    0   -7   21 o  170.964   2.6090  167.415   5.1048  175.781   72.668  167.373   5.1175  155.404   40.462  170.942   2.6158 -15.53886 40.54633 
1 1 1    0   -7   22 o   65.339   7.5542   25.031   5.5447   89.552   56.360   24.400   5.5717  108.757   37.418   64.469   7.7042 44.28730 38.20252 
1 1 1    0   -7   23 o   66.925   29.012   13.306   41.070   29.567   44.008 -96.4489  114.332   74.864   31.125   75.142   37.058 -0.2781448 48.39443 
1 1 1    0   -7   24 o  155.055   47.328  260.172   91.670  260.172   91.670   0.0000   0.0000  155.055   47.328  ?   ?  0.000000 47.32808 
1 1 1    0   -7   25 o  ?   ?  -33.2342   8.4885   0.9521   49.046 -34.2899   8.6186   62.579   28.963  ?   ?  0.000000 28.96306 
1 1 1    0   -6    1 o  743.010   17.059  3182.72  145.061  3445.79  572.808  3164.69  149.949  729.972   69.400  740.695   17.689 -10.72290 71.61922 
1 1 1    0   -6    2 o  541.703   12.087  1685.50   74.932  1675.01   77.162  1859.13  313.952  539.946   12.487  550.344   50.406 -10.39764 51.92971 
1 1 1    0   -6    3 f  161.909   0.4070  150.007   0.7542  142.752   1.0444  157.915   1.0904  157.945   0.5778  166.121   0.5735 -8.176331 0.8140908 
1 1 1    0   -6    4 o  703.325   10.951  2840.56   88.146  2721.94  124.099  2961.34  125.224  687.190   15.780  716.940   15.262 -29.75006 21.95258 
1 1 1    0   -6    5 o  214.601   1.3354  263.546   3.2797  269.283   4.7994  258.520   4.4922  216.917   1.9333  212.538   1.8468 4.378174 2.673643 
1 1 1    0   -6    6 o  268.506   3.1628  412.714   9.7190  362.306   13.195  472.486   14.369  251.520   4.5841  287.241   4.3710 -35.72058 6.333972 
1 1 1    0   -6    7 o  153.310   0.6130  134.499   1.0756  134.601   1.0764   69.721   27.061  153.369   0.6133  107.093   22.780 46.27512 22.78799 
1 1 1    0   -6    8 o  161.215   0.6341  148.728   1.1699  148.757   1.1705  121.179   35.914  161.231   0.6343  141.656   22.937 19.57481 22.94601 
1 1 1    0   -6    9 o  116.373   0.7127   77.497   0.9492   77.503   0.9495   67.395   39.315  116.377   0.7129  104.120   30.820 12.25693 30.82818 
1 1 1    0   -6   10 o  271.976   4.0718  423.697   12.674  384.688   79.862  424.705   12.837  252.087   28.163  272.296   4.1192 -20.20958 28.46282 
1 1 1    0   -6   11 o  504.223   7.5541  1458.49   43.592  1435.84   61.493  1481.36   61.804  499.651   10.754  507.537   10.640 -7.885559 15.12805 
1 1 1    0   -6   12 o  214.962   1.5786  264.441   3.8836  296.526   6.5966  247.420   4.8045  227.613   2.5324  207.923   2.0191 19.69072 3.238731 
1 1 1    0   -6   13 o  392.673   5.5353  883.165   24.875  899.132   35.311  867.436   35.048  396.023   7.7911  388.973   7.8731 7.050507 11.07637 
1 1 1    0   -6   14 o   70.950   1.5482   28.807   1.2571   30.710   3.0898   28.430   1.3762   73.150   3.7029   70.483   1.7060 2.666664 4.077006 
1 1 1    0   -6   15 o  176.309   0.8356  177.879   1.6861  141.568   6.6498  180.374   1.7431  157.253   3.6950  177.541   0.8579 -20.28748 3.793276 
1 1 1    0   -6   16 o  254.807   5.3772  371.964   15.681  371.951   15.793  372.893  131.701  254.800   5.4158  240.062   49.578 14.73825 49.87309 
1 1 1    0   -6   17 o  249.525   4.2087  356.588   12.019  388.002  103.565  356.159   12.101  249.965   37.347  249.373   4.2400 0.5912781 37.58739 
1 1 1    0   -6   18 o  270.878   3.9543  420.242   12.259  451.965   21.642  405.256   14.875  280.681   6.7373  265.943   4.8873 14.73859 8.323334 
1 1 1    0   -6   19 o  167.606   2.1815  160.801   4.1846  329.530   23.810  155.424   4.2507  239.357   8.6920  164.778   2.2541 74.57863 8.979547 
1 1 1    0   -6   20 o   38.152   13.710   7.1803   7.6259 -26.9392   40.922   8.4078   7.7619   57.632   26.597   39.998   13.879 17.63372 30.00018 
1 1 1    0   -6   21 o   59.111   9.6525   20.746   6.3045   73.611   51.574   19.944   6.3521  105.251   35.803   57.871   9.9495 47.37927 37.15961 
1 1 1    0   -6   22 o  111.587   49.020   92.028  120.646   0.0000   0.0000   92.028  120.646  ?   ?   111.587   49.020 0.000000 49.02022 
1 1 1    0   -6   23 o   77.926   8.6585   35.867   7.5913  -0.9476   51.091   36.698   7.6765   67.062   30.482   78.837   8.6504 -11.77477 31.68604 
1 1 1    0   -6   24 o   43.821   15.517   10.896   9.7334 -27.6242   49.546   12.442   9.9269   57.561   27.399   45.856   15.707 11.70527 31.58151 
1 1 1    0   -6   25 o  149.801   4.8251  129.679   8.2722   83.961   72.748  130.278   8.3262   88.379   38.462  150.140   4.8457 -61.76075 38.76617 
1 1 1    0   -5    1 o  135.223   0.3977  104.633   0.6154  110.319   0.9245  100.109   0.8247  138.848   0.5818  132.267   0.5448 6.580734 0.7970684 
1 1 1    0   -5    2 o  637.237   9.4276  2328.47   68.754  2198.56   96.282  2463.64   98.214  618.513   13.602  654.840   13.105 -36.32733 18.88792 
1 1 1    0   -5    4 o  369.365   6.9448  781.611   29.357  731.885  135.660  784.055   30.070  351.147   34.191  369.932   7.1025 -18.78537 34.92073 
1 1 1    0   -5    5 o  487.525   7.0067  1361.87   39.094  1437.32   56.774  1293.83   53.910  500.518   9.9114  474.877   9.9196 25.64169 14.02262 
1 1 1    0   -5    6 o  406.190   5.7165  945.112   26.574  1005.22   38.094  888.128   37.090  418.702   7.9496  393.532   8.2352 25.17047 11.44622 
1 1 1    0   -5    7 o  119.665   0.3994   81.942   0.5469   78.058   0.7533   86.272   0.7954  116.794   0.5636  122.786   0.5660 -5.991524 0.7987516 
1 1 1    0   -5    8 o   44.494   0.9283   11.329   0.4727   0.0172   0.7487   18.826   0.6096   9.4557   4.0035   57.357   0.9286 -47.90105 4.109754 
1 1 1    0   -5    9 o  138.027   0.6510  109.021   1.0283  109.001   1.0285  165.257   55.161  138.015   0.6511  162.844   30.724 -24.82907 30.73120 
1 1 1    0   -5   10 o  214.993   1.3992  264.530   3.4428  258.861   4.8390  270.341   4.8992  212.662   1.9882  217.327   1.9697 -4.665115 2.798754 
1 1 1    0   -5   11 o  316.229   4.2908  572.816   15.529  571.218   22.021  574.396   21.902  315.624   6.0964  316.505   6.0464 -0.8818665 8.586329 
1 1 1    0   -5   12 o  137.415   0.6270  108.055   0.9860  112.639   1.5479  104.926   1.2791  140.298   0.9640  135.410   0.8254 4.888092 1.269118 
1 1 1    0   -5   13 o  536.892   8.6213  1653.68   52.973  1729.73   74.539  1576.08   75.299  548.471   11.875  523.392   12.571 25.07892 17.29270 
1 1 1    0   -5   14 o   72.932   2.2928   30.442   1.9138   36.418   6.5540   29.885   2.0010   79.376   7.2964   72.261   2.4195 7.114983 7.687137 
1 1 1    0   -5   15 o  500.290   9.8995  1436.89   56.681  1451.07   58.192  1174.42  250.288  502.718   10.114  432.064   51.640 70.65372 52.62119 
1 1 1    0   -5   16 o  330.432   6.8114  625.947   25.758  746.793  153.744  622.457   26.128  348.925   39.178  329.499   6.9286 19.42642 39.78569 
1 1 1    0   -5   17 o  217.081   3.2737  269.798   8.1332  338.480   16.813  248.816   9.2929  242.996   6.0458  208.447   3.8954 34.54892 7.192098 
1 1 1    0   -5   18 o  150.960   3.1330  130.476   5.4127  125.880   66.687  130.507   5.4306  139.959   39.765  150.977   3.1430 -11.01736 39.88856 
1 1 1    0   -5   19 o  202.793   3.1050  235.483   7.2063  170.670   79.507  236.020   7.2361  160.055   42.639  203.023   3.1143 -42.96878 42.75242 
1 1 1    0   -5   21 o   92.188   43.120 -43.2773  113.293   0.0000   0.0000 -43.2773  113.293  ?   ?    92.188   43.120 0.000000 43.12015 
1 1 1    0   -5   22 o  191.860   3.9111  211.260   8.5878   94.088   79.397  212.647   8.6385  110.621   43.254  192.487   3.9214 -81.86594 43.43111 
1 1 1    0   -5   23 o  168.509   4.2707  163.307   8.2360   64.726   73.460  164.562   8.2883   92.968   39.522  169.153   4.2814 -76.18505 39.75303 
1 1 1    0   -5   24 o  126.920   45.867  191.548   85.490  191.548   85.490   0.0000   0.0000  126.920   45.867  ?   ?  0.000000 45.86692 
1 1 1    0   -5   25 o   61.800   14.145   24.602   9.7885 -16.4986   62.743   25.628   9.9098   62.669   30.099   63.132   14.075 -0.4630013 33.22677 
1 1 1    0   -5   26 o   25.443   12.328 -15.7158   11.100 -27.9068   62.555 -15.3195   11.279   57.562   28.190   25.885   12.514 31.67709 30.84311 
1 1 1    0   -4    1 o  963.256   14.573  5335.84  160.653  5832.48  230.666  4867.98  223.882  1004.87   20.057  917.475   21.322 87.39386 29.27328 
1 1 1    0   -4    2 o  718.020   11.548  2959.20   94.894  2791.11  133.024  3133.37  135.409  696.168   16.696  737.800   16.037 -41.63220 23.15021 
1 1 1    0   -4    3 o  491.288   7.3967  1382.86   41.589  1278.49   58.077  1492.70   59.582  472.060   10.750  510.142   10.205 -38.08249 14.82265 
1 1 1    0   -4    4 o  255.229   2.3973  372.808   7.0025  380.170   10.000  365.726   9.8087  257.720   3.3905  252.777   3.3906 4.943054 4.794957 
1 1 1    0   -4    5 o  674.926   10.477  2613.47   80.928  2963.32  117.089  2293.49  111.981  717.883   14.252  631.279   15.500 86.60431 21.05599 
1 1 1    0   -4    6 o  413.261   5.7350  978.142   27.124  930.407   37.918  1028.17   38.817  402.863   8.2241  423.519   8.0085 -20.65634 11.47918 
1 1 1    0   -4    7 o  169.352   0.4350  164.116   0.8431  164.445   1.2546  163.845   1.1385  169.521   0.6467  169.212   0.5879 0.3095551 0.8739556 
1 1 1    0   -4    8 o  102.134   0.7868   59.693   0.9197   59.683   0.9200   77.625   38.717  102.126   0.7871  112.344   29.672 -10.21779 29.68212 
1 1 1    0   -4    9 o   82.799   0.8971   39.232   0.8501   61.636   32.759   39.217   0.8503  100.025   27.680   82.783   0.8975 17.24138 27.69406 
1 1 1    0   -4   10 o   15.907   6.4478   0.5796   1.8278   0.7046   3.0944   0.5125   2.2652   20.204   8.3129   17.291   7.1132 2.912746 10.94082 
1 1 1    0   -4   11 o  149.238   0.7322  127.450   1.2505  158.957   2.9375  120.477   1.3820  166.656   1.5401  145.097   0.8323 21.55957 1.750634 
1 1 1    0   -4   12 o  264.124   3.1881  399.390   9.6369  377.103   13.693  421.264   13.566  256.577   4.6631  271.201   4.3706 -14.62485 6.391181 
1 1 1    0   -4   13 o  173.820   0.8296  172.893   1.6504  164.959   4.3099  174.256   1.7866  169.770   2.2182  174.503   0.8946 -4.732544 2.391827 
1 1 1    0   -4   14 o  833.217   12.930  3995.15  123.295  3560.85  171.252  4462.52  177.654  784.032   19.085  878.466   17.671 -94.43353 26.00974 
1 1 1    0   -4   15 o  655.897   14.976  2480.54  112.419   0.0000   0.0000  2480.54  112.419  ?   ?   655.897   14.976 0.000000 14.97640 
1 1 1    0   -4   17 o  235.003   3.6528  316.228   9.8241  310.002   94.307  316.296   9.8778  222.322   38.457  235.028   3.6723 -12.70638 38.63173 
1 1 1    0   -4   18 o  173.569   2.6522  172.462   5.2684  170.383   74.985  172.472   5.2814  161.984   40.544  173.574   2.6587 -11.59038 40.63096 
1 1 1    0   -4   19 f  466.140   52.976  1495.93  277.595  1495.93  277.595   0.0000   0.0000  466.140   52.976  ?   ?  0.000000 52.97612 
1 1 1    0   -4   20 o  281.253   5.3866  453.813   17.338   0.0000   0.0000  453.813   17.338  ?   ?   281.253   5.3866 0.000000 5.386590 
1 1 1    0   -4   21 o  244.185   4.1438  341.930   11.580  275.199  100.649  342.825   11.658  192.183   46.308  244.502   4.1661 -52.31830 46.49484 
1 1 1    0   -4   22 o   84.804   7.0263   41.821   6.7579   56.931   64.668   41.654   6.7951   95.213   38.437   84.622   7.0814 10.59052 39.08417 
1 1 1    0   -4   23 o  109.826   5.4820   69.611   6.8904   25.185   60.107   70.203   6.9361   77.863   34.387  110.290   5.4952 -32.42670 34.82315 
1 1 1    0   -4   24 o   64.080   11.495   25.315   8.1199   18.810   57.344   25.448   8.2026   71.066   32.299   64.216   11.588 6.849899 34.31482 
1 1 1    0   -4   25 o  170.484   4.4483  167.877   8.6791   81.552   72.990  169.115   8.7411   84.470   37.569  171.105   4.4638 -86.63505 37.83352 
1 1 1    0   -3    1 o  280.613   3.0108  450.686   9.6691  456.072   13.733  445.392   13.616  282.255   4.2513  278.930   4.2654 3.324463 6.022254 
1 1 1    0   -3    2 o   98.198   0.2702   55.179   0.3037   47.029   0.3898   67.766   0.4844   90.656   0.3757  108.823   0.3889 -18.16690 0.5407399 
1 1 1    0   -3    3 o  187.178   0.4052  200.484   0.8680  204.483   1.2547  196.812   1.2022  189.035   0.5800  185.456   0.5664 3.579453 0.8106655 
1 1 1    0   -3    4 o  673.752   10.018  2603.48   77.243  2704.81  110.085  2505.22  108.411  685.992   14.022  660.127   14.350 25.86450 20.06334 
1 1 1    0   -3    5 o  189.605   0.4257  205.715   0.9238  212.587   1.3657  199.920   1.2542  192.745   0.6191  186.914   0.5863 5.830368 0.8526936 
1 1 1    0   -3    6 o   87.014   0.4614   43.326   0.4594   40.439   0.7021   45.489   0.6076   84.064   0.7297   89.160   0.5955 -5.095116 0.9418692 
1 1 1    0   -3    7 o  486.966   6.9762  1358.89   38.879  1416.45   55.488  1303.38   54.492  496.833   9.7586  476.558   9.9913 20.27524 13.96624 
1 1 1    0   -3    8 o  206.132   0.7937  243.148   1.8724  243.184   1.8731  192.890   69.730  206.148   0.7939  176.493   35.747 29.65419 35.75618 
1 1 1    0   -3    9 o  507.365   7.4236  1477.24   43.106  1414.98   60.555  1541.20   61.375  495.803   10.672  517.531   10.362 -21.72842 14.87505 
1 1 1    0   -3   10 o  207.516   1.2146  246.442   2.8846  239.198   5.0046  250.046   3.5299  204.421   2.1392  209.023   1.4756 -4.601532 2.598754 
1 1 1    0   -3   11 o  367.678   5.1351  775.066   21.608  810.032   31.111  742.477   30.035  375.523   7.2390  359.512   7.2998 16.01126 10.28053 
1 1 1    0   -3   12 f   58.770   4.0073   19.874   2.6792   14.989   5.1208   21.715   3.1438   50.276   9.2402   61.403   4.5052 -11.12637 10.27999 
1 1 1    0   -3   13 o  145.245   1.0589  120.724   1.7601  109.020   5.0783  122.322   1.8765  137.998   3.2155  146.203   1.1215 -8.205307 3.405458 
1 1 1    0   -3   14 o  161.849   58.120  155.475  137.014   0.0000   0.0000  155.475  137.014  ?   ?   161.849   58.120 0.000000 58.12002 
1 1 1    0   -3   15 o  104.285   2.4431   62.245   2.9159   57.428   50.938   62.261   2.9207  102.334   35.551  104.298   2.4468 -1.964775 35.63554 
1 1 1    0   -3   16 o  272.683   39.735  459.926  120.358  459.926  120.358   0.0000   0.0000  272.683   39.735  ?   ?  0.000000 39.73524 
1 1 1    0   -3   17 o  322.875   6.5757  597.833   24.298  687.236  150.971  595.456   24.619  331.205   40.684  322.222   6.6761 8.983398 41.22836 
1 1 1    0   -3   18 o  250.522   4.5811  359.595   13.135  324.998  110.055  360.095   13.229  222.261   44.813  250.694   4.6109 -28.43367 45.04983 
1 1 1    0   -3   19 o  346.266   7.7358  689.096   30.656  882.867  186.069  683.690   31.080  364.567   45.593  344.878   7.8745 19.68903 46.26826 
1 1 1    0   -3   20 o   94.808   9.1492   52.298   9.8039   41.536   86.564   52.438   9.8674  104.581   43.581   94.927   9.1981 9.654411 44.54074 
1 1 1    0   -3   21 o  122.669   6.4283   86.792   8.9932   37.259   83.205   87.377   9.0462   98.820   42.037  123.081   6.4445 -24.26054 42.52785 
1 1 1    0   -3   22 o   42.700   15.392   9.4441   9.6189   36.724   82.000   9.0635   9.6857   92.482   40.526   42.312   15.416 50.17031 43.35868 
1 1 1    0   -3   23 o   85.729   10.473   43.996   10.062   19.115   73.493   44.471   10.157   79.335   36.253   86.181   10.516 -6.845985 37.74793 
1 1 1    0   -3   24 o   20.937   10.502 -29.8480   10.900  -1.4200   67.994 -30.5979   11.043   68.441   32.437   20.979   10.529 47.46184 34.10319 
1 1 1    0   -3   26 o   99.648   9.5502   60.606   10.758 -25.0125   82.601   62.084   10.850   60.006   29.916  100.891   9.5093 -40.88484 31.39071 
1 1 1    0   -2    1 f  325.648   4.4844  607.110   16.713  628.644   24.038  586.960   23.253  331.296   6.3399  320.124   6.3469 11.17239 8.970919 
1 1 1    0   -2    2 o  211.223   1.9128  255.322   4.6239  254.971   4.6372  316.205   61.052  211.078   1.9196  232.509   23.256 -21.43103 23.33471 
1 1 1    0   -2    3 o  212.693   1.2071  258.875   2.9382  269.627   4.3943  250.180   3.9515  217.061   1.7689  209.088   1.6513 7.973587 2.419908 
1 1 1    0   -2    4 o  346.098   4.0702  685.696   16.122  640.714   22.367  734.336   23.259  334.485   5.8429  358.098   5.6752 -23.61279 8.145410 
1 1 1    0   -2    5 o  677.713   10.416  2634.76   80.791  2688.86  114.512  2581.14  114.001  683.808   14.633  669.917   14.869 13.89130 20.86164 
1 1 1    0   -2    6 o  250.961   2.4867  360.450   7.1421  332.579   9.7201  393.154   10.529  241.045   3.5235  262.079   3.5105 -21.03435 4.973775 
1 1 1    0   -2    7 o  359.542   6.9542  740.703   28.615  740.789   29.109  738.248  155.897  359.554   7.0741  349.754   39.648 9.799774 40.27374 
1 1 1    0   -2    8 o  149.771   0.7646  128.361   1.3106   89.873   47.312  128.390   1.3111  120.983   33.177  149.788   0.7648 -28.80532 33.18534 
1 1 1    0   -2    9 o  107.632   0.7400   66.293   0.9116   54.860   1.4507   73.752   1.1718   97.910   1.2946  113.525   0.9019 -15.61518 1.577800 
1 1 1    0   -2   10 o  383.433   5.3750  842.905   23.586  815.132   33.263  870.992   33.450  376.681   7.7159  389.415   7.5057 -12.73398 10.76433 
1 1 1    0   -2   11 f   74.188   3.0597   31.517   2.5978  -5.1265   36.007   31.709   2.6046   61.170   26.828   74.413   3.0584 -13.24293 27.00209 
1 1 1    0   -2   12 o  430.181   48.171  1226.01  233.088  1226.01  233.088   0.0000   0.0000  430.181   48.171  ?   ?  0.000000 48.17141 
1 1 1    0   -2   13 o  162.987   60.500  162.546  150.307   0.0000   0.0000  162.546  150.307  ?   ?   162.987   60.500 0.000000 60.49986 
1 1 1    0   -2   14 o  449.810   9.5115  1161.96   48.964  1188.12  226.877  1160.68   50.146  435.682   46.206  449.522   9.7473 -13.84052 47.22337 
1 1 1    0   -2   15 o  270.707   4.6527  419.682   14.415  422.377  113.106  419.637   14.533  261.989   38.904  270.691   4.6912 -8.701843 39.18624 
1 1 1    0   -2   16 o  106.041   1.7377   64.354   2.1089  121.897   62.157   64.287   2.1101  139.446   37.939  105.987   1.7396 33.45937 37.97871 
1 1 1    0   -2   17 o  407.524   8.6172  954.019   40.190   0.0000   0.0000  954.019   40.190  ?   ?   407.524   8.6172 0.000000 8.617161 
1 1 1    0   -2   18 o  378.781   7.5302  823.974   32.643  745.464  175.139  826.799   33.226  336.374   46.759  379.408   7.6519 -43.03372 47.38145 
1 1 1    0   -2   19 o  421.576   95.035  1731.39  447.560   0.0000   0.0000  1731.39  447.560  ?   ?   421.576   95.035 0.000000 95.03543 
1 1 1    0   -2   20 o  137.616   6.3288  108.787   9.9676   81.691   88.317  109.137   10.032  117.852   45.747  137.834   6.3594 -19.98234 46.18675 
1 1 1    0   -2   21 o   96.254   9.4699   54.144   10.297 -17.6490   91.004   55.075   10.363   87.733   40.184   97.090   9.4464 -9.357056 41.27975 
1 1 1    0   -2   22 o  128.197   6.0447   94.749   8.8685   78.886   97.579   94.881   8.9054  105.597   45.236  128.283   6.0658 -22.68617 45.64039 
1 1 1    0   -2   23 o   57.999   16.073   21.489   11.038   2.7655   73.813   21.918   11.163   74.911   34.962   58.542   16.141 16.36891 38.50774 
1 1 1    0   -2   24 o   32.369   14.025   0.2261   9.5888   17.798   85.415   0.0018   9.6498   73.917   35.399   32.278   14.028 41.63884 38.07684 
1 1 1    0   -2   25 o   48.442   15.891   15.339   10.175 -22.3033   75.101   16.043   10.269   61.668   30.339   49.353   15.951 12.31495 34.27695 
1 1 1    0   -2   26 o   37.753   15.215   6.6429   10.115 -13.9281   74.839   7.0257   10.208   58.256   28.950   38.211   15.326 20.04482 32.75640 
1 1 1    0   -1    3 o  146.063   0.3461  122.081   0.5785  117.112   0.7854  127.977   0.8554  143.059   0.4797  149.548   0.4998 -6.488846 0.6927786 
1 1 1    0   -1    4 o  310.955   5.6510  553.715   20.110   0.0000   0.0000  553.715   20.110  ?   ?   310.955   5.6510 0.000000 5.651004 
1 1 1    0   -1    5 o  258.867   2.1773  383.504   6.4504  381.437   9.1479  385.549   9.0966  258.154   3.0963  259.542   3.0625 -1.388550 4.355007 
1 1 1    0   -1    6 o   25.364   3.8251   3.7654   1.0758   10.991   2.0721   1.0988   1.2588   43.615   4.2033   15.333   5.5619 28.28273 6.971588 
1 1 1    0   -1    7 o  507.181   49.587  1582.38  284.145  1582.38  284.145   0.0000   0.0000  507.181   49.587  ?   ?  0.000000 49.58736 
1 1 1    0   -1    8 o  233.151   34.859  330.385   90.159  330.385   90.159   0.0000   0.0000  233.151   34.859  ?   ?  0.000000 34.85894 
1 1 1    0   -1    9 o  156.870   0.6860  140.817   1.2316  162.776   58.580  140.808   1.2319  162.034   32.717  156.864   0.6862 5.169342 32.72393 
1 1 1    0   -1   10 o   33.143   5.7478   6.4805   2.1012   29.494   29.883   6.3662   2.1064   75.288   27.132   32.832   5.8189 42.45619 27.74866 
1 1 1    0   -1   11 o   55.169   5.0643   17.599   3.1618 -14.0144   35.410   17.853   3.1745   57.178   25.742   55.571   5.0465 1.606728 26.23155 
1 1 1    0   -1   12 o  453.675   62.172  1504.03  314.313   0.0000   0.0000  1504.03  314.313  ?   ?   453.675   62.172 0.000000 62.17218 
1 1 1    0   -1   13 o  173.855   0.9152  172.967   1.8210  203.331   74.474  172.949   1.8215  179.199   37.517  173.846   0.9155 5.352570 37.52802 
1 1 1    0   -1   14 o  253.573   4.1235  368.206   11.967  377.250  105.368  368.088   12.045  246.646   38.594  253.531   4.1511 -6.885864 38.81611 
1 1 1    0   -1   15 o  124.699   2.7376   89.006   3.9069   63.194   61.425   89.111   3.9149  108.573   38.923  124.772   2.7416 -16.19868 39.01897 
1 1 1    0   -1   16 o   75.472   8.5612   33.116   7.2639 -17.7881   59.091   33.897   7.3194   75.677   33.721   76.374   8.5191 -0.6975327 34.78035 
1 1 1    0   -1   17 o  341.053   6.2694  667.040   24.471  546.551  143.434  670.652   24.835  291.367   44.419  341.966   6.3457 -50.59860 44.87038 
1 1 1    0   -1   19 o  114.424   5.9590   75.342   7.7765   62.628   91.869   75.434   7.8045  113.961   45.881  114.492   5.9770 -0.5316467 46.26847 
1 1 1    0   -1   20 o   85.172   11.367   42.776   10.803   38.150   91.525   42.841   10.879  104.069   44.174   85.221   11.444 18.84839 45.63188 
1 1 1    0   -1   21 o   89.131   9.3808   46.516   9.4254   20.593   85.538   46.834   9.4831   93.719   41.221   89.434   9.4061 4.285538 42.28070 
1 1 1    0   -1   23 o   67.165   14.136   28.444   10.522   41.492   79.551   28.211   10.615   83.056   37.862   66.817   14.313 16.23892 40.47705 
1 1 1    0   -1   24 o   18.251   9.1814 -25.2623   8.6503   26.348   72.962 -25.9981   8.7117   71.759   33.887   18.168   9.1492 53.59072 35.10057 
1 1 1    0   -1   25 o   63.460   12.822   26.042   8.9914  -6.1536   74.385   26.520   9.0578   61.847   30.380   64.065   12.802 -2.218647 32.96746 
1 1 1    0   -1   26 o   87.333   8.7713   46.631   8.6483  -2.2324   80.138   47.206   8.6991   58.104   29.045   87.877   8.7667 -29.77269 30.33877 
1 1 1    0    0    3 o  547.689   35.377  1773.59  220.559  1837.56  315.800  1712.67  308.175  548.303   50.907  528.762   51.583 19.54150 72.47295 
1 1 1    0    0    4 o  349.467   26.924  714.854  106.851  723.069  151.444  706.711  150.778  347.413   38.750  343.289   39.074 4.123749 55.03027 
1 1 1    0    0    5 o  103.127   0.7228   60.858   0.8530   33.136   28.524   60.882   0.8534   78.338   26.626  103.147   0.7229 -24.80929 26.63589 
1 1 1    0    0    6 o  186.507   0.7179  199.050   1.5323  161.643   57.272  199.077   1.5329  163.423   31.766  186.519   0.7181 -23.09612 31.77419 
1 1 1    0    0    7 o  826.072   15.843  3932.01  149.784  3316.34  552.670  3980.82  155.607  714.295   68.445  830.992   16.362 -116.6965 70.37339 
1 1 1    0    0    8 o   91.094   29.395   47.880   34.885   47.880   34.885   0.0000   0.0000   91.094   29.395  ?   ?  0.000000 29.39511 
1 1 1    0    0    9 o   89.119   1.1716   45.451   1.1950   12.023   34.176   45.492   1.1957   68.214   27.795   89.160   1.1718 -20.94535 27.81972 
1 1 1    0    0   10 o   51.098   1.8605   14.944   1.0880   35.632   38.339   14.927   1.0884   83.314   30.623   51.069   1.8622 32.24494 30.67916 
1 1 1    0    0   11 o   71.633   4.8019   29.552   3.9138   22.314   55.128   29.588   3.9237   84.872   35.023   71.677   4.8112 13.19547 35.35232 
1 1 1    0    0   12 f  177.939   1.7389  181.222   3.5411  170.635   81.570  181.242   3.5445  158.894   43.558  177.949   1.7404 -19.05559 43.59276 
1 1 1    0    0   13 o   45.667   8.6647   12.378   4.3628 -20.0108   59.464   12.553   4.3746   74.793   33.540   46.003   8.6261 28.79078 34.63192 
1 1 1    0    0   14 o  372.757   7.6151  797.189   32.486  834.506  179.252  795.921   33.033  364.379   43.866  372.443   7.7498 -8.063354 44.54503 
1 1 1    0    0   15 o  288.579   5.3555  477.120   17.688  513.495  134.922  476.484   17.841  286.423   42.445  288.384   5.4058 -1.960205 42.78759 
1 1 1    0    0   16 o  149.381   2.3910  127.725   4.0877  233.823   92.805  127.519   4.0917  190.555   43.511  149.261   2.3953 41.29443 43.57722 
1 1 1    0    0   18 o  125.315   5.5808   90.067   8.0038   30.222   86.108   90.589   8.0386  102.775   43.191  125.677   5.5889 -22.90198 43.55125 
1 1 1    0    0   19 o  123.377   7.2512   87.810   10.194   29.279  101.256   88.409   10.246  106.573   45.876  123.797   7.2634 -17.22337 46.44783 
1 1 1    0    0   20 o   38.215   16.542  -1.1465   13.312   35.398   99.385  -1.8141   13.433  104.894   45.301   37.930   16.517 66.96407 48.21807 
1 1 1    0    0   21 o  131.266   7.0759   99.649   10.591 -32.5063  100.019  101.147   10.651   86.714   40.546  132.255   7.0621 -45.54099 41.15627 
1 1 1    0    0   22 o  126.436   9.2271   93.830   13.259   0.0000   0.0000   93.830   13.259  ?   ?   126.436   9.2271 0.000000 9.227127 
1 1 1    0    0   23 o  153.020   8.1445  137.695   14.212   29.229   87.942  140.603   14.401   79.534   37.450  154.620   8.1671 -75.08643 38.33030 
1 1 1    0    0   24 o   32.891   13.391   3.7123   7.9247   5.0737   77.795   3.6980   7.9662   66.761   32.414   32.933   13.419 33.82827 35.08220 
1 1 1    0    0   25 o   25.283   11.891  -7.3559   8.8200 -22.1341   72.764  -7.1356   8.8856   57.614   28.617   25.524   11.982 32.08959 31.02410 
1 1 1    0    0   26 o   23.488   11.155  -7.7624   8.1228  -6.1097   74.362  -7.7823   8.1717   54.806   27.481   23.565   11.191 31.24113 29.67210 
1 1 1    0    1    4 o  376.491   40.633  852.010  172.303  852.010  172.303   0.0000   0.0000  376.491   40.633  ?   ?  0.000000 40.63313 
1 1 1    0    1    5 o   56.658   22.000   11.710   20.430   11.710   20.430   0.0000   0.0000   56.658   22.000  ?   ?  0.000000 21.99990 
1 1 1    0    1    6 o   80.171   28.158   33.327   31.997   33.327   31.997   0.0000   0.0000   80.171   28.158  ?   ?  0.000000 28.15847 
1 1 1    0    1    7 o   67.875   25.972   18.655   28.174   18.655   28.174   0.0000   0.0000   67.875   25.972  ?   ?  0.000000 25.97172 
1 1 1    0    1    8 o   78.310   28.999   28.928   34.493   28.928   34.493   0.0000   0.0000   78.310   28.999  ?   ?  0.000000 28.99925 
1 1 1    0    1    9 o  104.049   35.626   62.423   51.068   62.423   51.068   0.0000   0.0000  104.049   35.626  ?   ?  0.000000 35.62568 
1 1 1    0    1   10 o   62.294   27.316  -5.3315   37.310  -5.3315   37.310   0.0000   0.0000   62.294   27.316  ?   ?  0.000000 27.31558 
1 1 1    0    1   11 o   99.731   43.750   10.262   95.799   10.262   95.799   0.0000   0.0000   99.731   43.750  ?   ?  0.000000 43.74996 
1 1 1    0    1   12 o   74.015   7.3197   31.780   6.1190   16.168   98.361   31.841   6.1309  103.552   44.894   74.086   7.3270 29.46696 45.48772 
1 1 1    0    1   13 o  444.962   10.130  1139.55   51.585  1488.35  271.431  1126.48   52.542  474.981   50.717  442.339   10.379 32.64175 51.76791 
1 1 1    0    1   14 o  106.531   3.5816   64.980   4.3667   33.457   84.475   65.065   4.3725  105.616   43.442  106.600   3.5841 -0.9839478 43.58963 
1 1 1    0    1   15 o   18.405   9.1201 -17.0642   7.2254   16.358   85.270 -17.3059   7.2514  100.943   42.730   18.370   9.1089 82.57317 43.69019 
1 1 1    0    1   17 o   19.190   9.7302 -39.5950   10.915 -90.2021   94.949 -38.9173   10.988   81.017   38.378   19.441   9.8472 61.57543 39.62157 
1 1 1    0    1   18 o   44.951   15.697   10.562   9.9366   21.146  107.406   10.470   9.9794  107.827   46.830   44.877   15.728 62.94976 49.40020 
1 1 1    0    1   19 o  119.637   7.7319   82.720   10.530  102.922  132.957   82.593   10.563  131.973   54.418  119.540   7.7631 12.43363 54.96852 
1 1 1    0    1   20 o   55.780   19.304   17.186   15.011 -26.1060  125.906   17.810   15.118   99.543   46.189   56.473   19.382 43.06998 50.09086 
1 1 1    0    1   21 o  126.614   8.0820   93.141   11.650   17.046  104.121   94.106   11.724   95.752   43.520  127.268   8.0911 -31.51646 44.26614 
1 1 1    0    1   22 o  119.183   8.2919   83.191   11.240   3.9833  104.011   84.127   11.306   84.955   40.222  119.854   8.2933 -34.89970 41.06811 
1 1 1    0    1   23 o   95.155   12.476   55.968   13.259   0.0000   0.0000   55.968   13.259  ?   ?    95.155   12.476 0.000000 12.47607 
1 1 1    0    1   24 o   48.050   13.444   15.118   7.6841   58.964   83.932   14.748   7.7165   72.438   34.796   47.462   13.541 24.97667 37.33798 
1 1 1    0    1   25 o   50.130   14.370   17.222   8.6702   49.433   93.238   16.941   8.7079   64.070   31.917   49.703   14.446 14.36777 35.03397 
1 1 1    0    1   26 o   35.475   14.946   5.2119   10.352 -54.6849   87.802   6.0562   10.425   50.298   25.695   36.272   15.120 14.02532 29.81330 
1 1 1    0    2    2 o  222.268   2.0303  282.724   5.1645  269.122   7.1076  297.939   7.5170  216.844   2.8640  228.158   2.8788 -11.31401 4.060788 
1 1 1    0    2    3 o  324.525   32.175  623.324  117.923  623.324  117.923   0.0000   0.0000  324.525   32.175  ?   ?  0.000000 32.17455 
1 1 1    0    2    7 o  273.360   36.500  452.610  111.337  452.610  111.337   0.0000   0.0000  273.360   36.500  ?   ?  0.000000 36.50007 
1 1 1    0    2    8 o   94.676   32.356   50.138   42.125   50.138   42.125   0.0000   0.0000   94.676   32.356  ?   ?  0.000000 32.35642 
1 1 1    0    2    9 o   86.985   36.177   17.945   59.487   17.945   59.487   0.0000   0.0000   86.985   36.177  ?   ?  0.000000 36.17741 
1 1 1    0    2   10 o  112.083   40.504   75.072   66.666   75.072   66.666   0.0000   0.0000  112.083   40.504  ?   ?  0.000000 40.50388 
1 1 1    0    2   11 f  125.577   49.322   94.678  103.622   94.678  103.622   0.0000   0.0000  125.577   49.322  ?   ?  0.000000 49.32250 
1 1 1    0    2   12 o  139.951   52.908  123.615  116.036  123.615  116.036   0.0000   0.0000  139.951   52.908  ?   ?  0.000000 52.90807 
1 1 1    0    2   13 o  111.631   48.021   19.726  110.796   19.726  110.796   0.0000   0.0000  111.631   48.021  ?   ?  0.000000 48.02138 
1 1 1    0    2   16 o   57.855   13.669   20.123   8.9066   20.025  134.719   20.124   8.9261  120.680   52.429   57.854   13.694 62.82619 54.18831 
1 1 1    0    2   17 o  207.941   4.5003  247.786   10.710 -11.1456  151.411  249.089   10.737  117.529   53.041  208.486   4.4998 -90.95760 53.23117 
1 1 1    0    2   18 o  105.297   9.1135   64.379   10.874   47.282  152.114   64.467   10.902  125.337   55.052  105.366   9.1311 19.97061 55.80449 
1 1 1    0    2   19 o  194.024   6.3787  216.374   14.164   82.471  172.142  217.287   14.212  131.350   58.091  194.432   6.3870 -63.08214 58.44151 
1 1 1    0    2   20 o  152.283   7.7427  134.152   13.450   81.014  162.205  134.520   13.496  123.102   55.286  152.488   7.7591 -29.38628 55.82802 
1 1 1    0    2   22 o   81.866   12.792   41.141   11.593 -17.4454   92.192   42.082   11.686   76.180   36.560   82.838   12.734 -6.658356 38.71409 
1 1 1    0    2   23 o   86.245   13.798   47.336   13.160   88.103   92.285   46.490   13.296   83.056   38.871   85.261   14.121 -2.204552 41.35605 
1 1 1    0    2   25 o   69.391   10.056   30.424   7.7533   8.5756  100.449   30.555   7.7765   57.618   29.247   69.537   10.064 -11.91840 30.93012 
1 1 1    0    3    0 o  322.317   4.2973  594.734   15.852  593.744   22.423  595.724   22.412  321.978   6.0852  322.515   6.0721 -0.5371399 8.596476 
1 1 1    0    3    1 o  111.182   0.5254   70.735   0.6685   0.0000   0.0000   70.735   0.6685  ?   ?   111.182   0.5254 0.000000 0.5253648 
1 1 1    0    3    2 o  282.557   4.7932  457.113   15.500   0.0000   0.0000  457.113   15.500  ?   ?   282.557   4.7932 0.000000 4.793244 
1 1 1    0    3    3 o  292.156   30.169  504.328   99.419   0.0000   0.0000  504.328   99.419  ?   ?   292.156   30.169 0.000000 30.16855 
1 1 1    0    3    4 o   11.013   5.4505  -5.9357   2.5515   0.4052   21.073  -6.0301   2.5704   49.847   21.178   11.022   5.4577 38.82481 21.87041 
1 1 1    0    3    5 o  344.319   34.815  706.548  135.306  706.548  135.306   0.0000   0.0000  344.319   34.815  ?   ?  0.000000 34.81490 
1 1 1    0    3    9 o   63.932   28.895 -19.3257   45.128 -19.3257   45.128   0.0000   0.0000   63.932   28.895  ?   ?  0.000000 28.89517 
1 1 1    0    3   10 o  300.225   46.690  624.862  155.211  624.862  155.211   0.0000   0.0000  300.225   46.690  ?   ?  0.000000 46.68991 
1 1 1    0    3   11 o  268.143   65.126  588.425  197.871  588.425  197.871   0.0000   0.0000  268.143   65.126  ?   ?  0.000000 65.12643 
1 1 1    0    3   12 f  104.801   48.160 -46.2789  132.189 -46.2789  132.189   0.0000   0.0000  104.801   48.160  ?   ?  0.000000 48.15990 
1 1 1    0    3   15 o  121.752   52.771   20.461  135.837   20.461  135.837   0.0000   0.0000  121.752   52.771  ?   ?  0.000000 52.77053 
1 1 1    0    3   16 o  204.359   65.954  316.751  175.614  316.751  175.614   0.0000   0.0000  204.359   65.954  ?   ?  0.000000 65.95375 
1 1 1    0    3   17 o  144.294   62.960   92.488  196.044   92.488  196.044   0.0000   0.0000  144.294   62.960  ?   ?  0.000000 62.95970 
1 1 1    0    3   18 o  131.363   59.994   37.182  200.897   37.182  200.897   0.0000   0.0000  131.363   59.994  ?   ?  0.000000 59.99377 
1 1 1    0    3   19 o  184.438   8.8240  196.528   18.626 -70.9757  254.294  197.971   18.676  122.562   59.292  185.116   8.8154 -62.55344 59.94362 
1 1 1    0    3   21 o  224.759   5.2709  290.974   13.558   45.876   92.719  296.330   13.705   93.701   41.960  226.816   5.2799 -133.1141 42.29119 
1 1 1    0    3   22 o   27.311   13.074 -14.2523   11.625   64.135   78.146 -16.0264   11.756   85.936   38.500   26.786   12.906 59.15083 40.60537 
1 1 1    0    3   23 o   36.027   16.359  -3.6663   14.669   9.6352   80.401  -4.1243   14.919   66.149   32.303   36.076   16.427 30.07357 36.23937 
1 1 1    0    3   24 o   53.515   13.604   19.418   8.3498   27.838   90.302   19.345   8.3857   61.351   30.692   53.379   13.668 7.972130 33.59787 
1 1 1    0    3   26 o   26.509   12.310  -3.4928   8.9701 -48.5914  103.340  -3.1504   9.0041   46.200   23.823   26.769   12.396 19.43133 26.85573 
1 1 1    0    4    0 o   43.959   0.6201   11.058   0.3119   13.643   0.4548   8.7621   0.4287   48.827   0.8139   39.131   0.9572 9.696812 1.256459 
1 1 1    0    4    1 o  184.092   0.6071  193.929   1.2791  321.984   59.887  193.871   1.2794  234.727   22.572  184.065   0.6074 50.66225 22.57968 
1 1 1    0    4    2 o  222.824   2.3405  284.152   5.9684  284.233   5.9959  275.341   62.401  222.856   2.3509  216.156   25.730 6.699661 25.83755 
1 1 1    0    4    3 o   82.009   0.6693   38.486   0.6281   31.547   0.8518   46.758   0.9300   74.248   1.0024   90.394   0.8990 -16.14623 1.346472 
1 1 1    0    4    4 o   72.590   1.1013   30.153   0.9149   60.314   29.201   30.124   0.9154   99.915   25.462   72.554   1.1024 27.36047 25.48634 
1 1 1    0    4    5 o  298.588   5.6818  510.648   19.416  608.506  114.658  507.759   19.700  320.006   31.726  297.737   5.7816 22.26892 32.24812 
1 1 1    0    4    6 o   38.238   7.2805   8.6616   3.0697   2.6888   34.129   8.7103   3.0822   63.926   27.045   38.347   7.2896 25.57964 28.01058 
1 1 1    0    4    7 o   88.029   34.766   29.195   51.748   29.195   51.748   0.0000   0.0000   88.029   34.766  ?   ?  0.000000 34.76557 
1 1 1    0    4    9 o  111.251   50.272  -8.4481  136.521  -8.4481  136.521   0.0000   0.0000  111.251   50.272  ?   ?  0.000000 50.27169 
1 1 1    0    4   11 o  115.864   47.621   62.534  101.414   62.534  101.414   0.0000   0.0000  115.864   47.621  ?   ?  0.000000 47.62128 
1 1 1    0    4   14 o  136.255   57.204   65.710  150.799   65.710  150.799   0.0000   0.0000  136.255   57.204  ?   ?  0.000000 57.20390 
1 1 1    0    4   15 o  158.284   62.117  150.058  164.222  150.058  164.222   0.0000   0.0000  158.284   62.117  ?   ?  0.000000 62.11652 
1 1 1    0    4   16 o  153.859   62.160  147.244  169.265  147.244  169.265   0.0000   0.0000  153.859   62.160  ?   ?  0.000000 62.16012 
1 1 1    0    4   17 o  125.994   56.297   36.949  165.921   36.949  165.921   0.0000   0.0000  125.994   56.297  ?   ?  0.000000 56.29670 
1 1 1    0    4   18 o  128.411   60.106   14.347  220.807   14.347  220.807   0.0000   0.0000  128.411   60.106  ?   ?  0.000000 60.10643 
1 1 1    0    4   20 o  109.883   54.466 -62.7486  258.412 -62.7486  258.412   0.0000   0.0000  109.883   54.466  ?   ?  0.000000 54.46634 
1 1 1    0    4   21 o   44.007   17.703   7.2210   13.666   7.5730   78.727   7.2100   13.877   78.644   36.503   44.212   17.820 34.43233 40.62063 
1 1 1    0    4   22 o   27.195   13.248 -20.7502   13.292 -15.1537   78.584 -20.9150   13.486   66.822   32.475   27.422   13.355 39.40015 35.11370 
1 1 1    0    4   23 o   58.416   14.979   23.276   10.062   50.648   75.992   22.788   10.151   67.726   32.678   57.685   15.173 10.04080 36.02844 
1 1 1    0    4   24 o   57.926   29.989   9.3033  191.312   9.3033  191.312   0.0000   0.0000   57.926   29.989  ?   ?  0.000000 29.98892 
1 1 1    0    4   25 o   19.811   9.9189 -22.3676   9.5217   19.400   90.951 -22.8304   9.5743   50.958   26.042   19.765   9.9035 31.19251 27.86114 
1 1 1    0    5    0 o  703.135   11.428  2837.95   91.959  2504.02  127.499  3200.01  132.762  659.252   16.899  745.647   15.558 -86.39569 22.96970 
1 1 1    0    5    1 o  537.897   11.027  1660.60   67.883   0.0000   0.0000  1660.60   67.883  ?   ?   537.897   11.027 0.000000 11.02722 
1 1 1    0    5    2 o  299.891   5.3620  515.008   18.403   0.0000   0.0000  515.008   18.403  ?   ?   299.891   5.3620 0.000000 5.362038 
1 1 1    0    5    3 o  195.826   0.7908  219.439   1.7723   0.0000   0.0000  219.439   1.7723  ?   ?   195.826   0.7908 0.000000 0.7908053 
1 1 1    0    5    4 o  116.155   0.7158   77.206   0.9516   59.275   1.3141   96.972   1.3797  101.776   1.1282  130.176   0.9261 -28.40076 1.459644 
1 1 1    0    5    5 o  169.543   0.9066  164.491   1.7591  173.176   53.432  164.481   1.7600  169.419   28.574  169.538   0.9071 -0.1187744 28.58829 
1 1 1    0    5    6 o   94.149   1.4652   50.727   1.5787   63.397   45.009   50.712   1.5797  103.542   33.387   94.135   1.4663 9.407761 33.41873 
1 1 1    0    5    8 o   22.930   11.246 -20.0235   10.070   38.385   82.270 -20.9120   10.147  103.273   42.714   22.754   11.186 80.51932 44.15479 
1 1 1    0    5    9 o  121.325   47.250   89.278   94.455   89.278   94.455   0.0000   0.0000  121.325   47.250  ?   ?  0.000000 47.24980 
1 1 1    0    5   10 o  109.260   48.392   19.882  119.877   19.882  119.877   0.0000   0.0000  109.260   48.392  ?   ?  0.000000 48.39184 
1 1 1    0    5   11 o  152.913   57.364  161.137  135.835  161.137  135.835   0.0000   0.0000  152.913   57.364  ?   ?  0.000000 57.36429 
1 1 1    0    5   12 o  124.825   56.254  -9.5322  169.615  -9.5322  169.615   0.0000   0.0000  124.825   56.254  ?   ?  0.000000 56.25391 
1 1 1    0    5   13 o  234.180   61.202  394.083  165.850  394.083  165.850   0.0000   0.0000  234.180   61.202  ?   ?  0.000000 61.20162 
1 1 1    0    5   15 o  151.294   64.897  101.587  201.317  101.587  201.317   0.0000   0.0000  151.294   64.897  ?   ?  0.000000 64.89722 
1 1 1    0    5   16 o  143.206   63.172   87.371  202.294   87.371  202.294   0.0000   0.0000  143.206   63.172  ?   ?  0.000000 63.17249 
1 1 1    0    5   17 o  128.094   58.668   33.479  193.947   33.479  193.947   0.0000   0.0000  128.094   58.668  ?   ?  0.000000 58.66833 
1 1 1    0    5   18 o  145.064   72.991  -1.6297  548.111  -1.6297  548.111   0.0000   0.0000  145.064   72.991  ?   ?  0.000000 72.99072 
1 1 1    0    5   19 o  110.145   53.269 -32.5773  204.885 -32.5773  204.885   0.0000   0.0000  110.145   53.269  ?   ?  0.000000 53.26937 
1 1 1    0    5   20 o   95.809   44.598   30.459  118.860   30.459  118.860   0.0000   0.0000   95.809   44.598  ?   ?  0.000000 44.59782 
1 1 1    0    5   21 o   66.883   32.031 -22.6697   69.944 -22.6697   69.944   0.0000   0.0000   66.883   32.031  ?   ?  0.000000 32.03090 
1 1 1    0    5   22 o   68.361   33.003   25.194   77.780   25.194   77.780   0.0000   0.0000   68.361   33.003  ?   ?  0.000000 33.00348 
1 1 1    0    5   23 o   58.035   29.110   4.5354   83.796   4.5354   83.796   0.0000   0.0000   58.035   29.110  ?   ?  0.000000 29.10957 
1 1 1    0    5   24 o   40.501   15.196   11.129   9.5332   94.918   94.054   10.259   9.5825   58.037   29.328   39.536   15.142 18.50048 33.00671 
1 1 1    0    5   25 o   25.719   12.289  -7.7601   10.166 -23.4763   82.394  -7.5171   10.245   44.997   23.114   25.937   12.377 19.05994 26.21959 
1 1 1    0    6    0 o  266.296   2.9915  405.881   9.1169  365.869   12.504  451.289   13.321  252.797   4.3220  280.767   4.1457 -27.96936 5.988865 
1 1 1    0    6    1 o  210.330   1.6531  253.164   3.9792   0.0000   0.0000  253.164   3.9792  ?   ?   210.330   1.6531 0.000000 1.653088 
1 1 1    0    6    2 o  324.283   5.9838  602.386   22.207   0.0000   0.0000  602.386   22.207  ?   ?   324.283   5.9838 0.000000 5.983792 
1 1 1    0    6    3 f   39.543   4.9594   9.0953   2.1950   7.3878   3.9728   9.8456   2.6334   35.306   9.5856   41.058   5.7632 -5.751469 11.18474 
1 1 1    0    6    4 o  251.822   3.2465  363.021   9.3564   0.0000   0.0000  363.021   9.3564  ?   ?   251.822   3.2465 0.000000 3.246512 
1 1 1    0    6    5 o  183.851   1.2102  193.433   2.5465  127.977   55.680  193.570   2.5491  142.925   34.445  183.916   1.2111 -40.99117 34.46658 
1 1 1    0    6    6 o  225.908   57.600  361.404  149.376   0.0000   0.0000  361.404  149.376  ?   ?   225.908   57.600 0.000000 57.60017 
1 1 1    0    6    7 o  213.263   4.0950  260.594   9.9945  210.008   93.732  261.176   10.052  174.434   46.214  213.500   4.1139 -39.06563 46.39676 
1 1 1    0    6    8 o   69.409   13.782   29.022   10.562   57.219   89.554   28.624   10.636  109.767   44.890   68.882   13.970 40.88530 47.01357 
1 1 1    0    6    9 o   89.917   11.290   47.581   11.362   2.5322   93.445   48.257   11.447   95.534   42.498   90.563   11.290 4.971237 43.97250 
1 1 1    0    6   10 o   63.721   19.613   24.104   15.704   45.354   99.557   23.561   15.903  110.549   46.449   63.214   19.783 47.33575 50.48669 
1 1 1    0    6   11 o   49.714   21.333  -0.3103   21.767  -2.9897  104.763  -0.1894   22.253  102.320   45.282   50.319   21.580 52.00138 50.16137 
1 1 1    0    6   13 o   41.932   20.284 -46.8141   29.753   17.997  215.686 -48.0713   30.040  142.853   63.982   41.933   20.308 100.9197 67.12814 
1 1 1    0    6   14 o  187.053   79.665  241.591  299.477  241.591  299.477   0.0000   0.0000  187.053   79.665  ?   ?  0.000000 79.66461 
1 1 1    0    6   15 o  134.878   59.167   58.464  175.200   58.464  175.200   0.0000   0.0000  134.878   59.167  ?   ?  0.000000 59.16671 
1 1 1    0    6   16 o  148.591   64.719  142.690  206.333  142.690  206.333   0.0000   0.0000  148.591   64.719  ?   ?  0.000000 64.71929 
1 1 1    0    6   17 o  159.020   77.158  269.824  438.886  269.824  438.886   0.0000   0.0000  159.020   77.158  ?   ?  0.000000 77.15810 
1 1 1    0    6   18 o  115.188   55.242 -12.6850  209.676 -12.6850  209.676   0.0000   0.0000  115.188   55.242  ?   ?  0.000000 55.24203 
1 1 1    0    6   19 o  105.269   48.430   52.234  134.196   52.234  134.196   0.0000   0.0000  105.269   48.430  ?   ?  0.000000 48.42995 
1 1 1    0    6   20 o   72.837   33.624   0.4462   65.476   0.4462   65.476   0.0000   0.0000   72.837   33.624  ?   ?  0.000000 33.62407 
1 1 1    0    6   21 o   72.569   33.495   31.396   64.938   31.396   64.938   0.0000   0.0000   72.569   33.495  ?   ?  0.000000 33.49515 
1 1 1    0    6   22 o   55.350   27.459 -25.4177   66.221 -25.4177   66.221   0.0000   0.0000   55.350   27.459  ?   ?  0.000000 27.45944 
1 1 1    0    6   23 o   55.196   28.265   11.744  112.439   11.744  112.439   0.0000   0.0000   55.196   28.265  ?   ?  0.000000 28.26526 
1 1 1    0    6   24 o   59.705   13.211   25.499   8.7879   28.213   84.096   25.469   8.8363   49.563   25.305   59.591   13.294 -10.02757 28.58501 
1 1 1    0    6   25 o   51.747   14.060   21.112   8.5437   21.706   94.003   21.108   8.5792   43.455   22.421   51.683   14.109 -8.227909 26.49077 
1 1 1    0    7    0 o   73.377   0.6953   30.810   0.5839   22.172   0.9647   35.805   0.7336   62.245   1.3542   79.101   0.8103 -16.85594 1.578121 
1 1 1    0    7    1 o  251.913   2.7844  363.237   8.0275  330.922   11.332  395.786   11.373  240.407   4.1188  262.927   3.7796 -22.52020 5.590160 
1 1 1    0    7    2 o  130.233   0.6137   97.055   0.9146   78.054   1.8517  103.187   1.0519  116.787   1.3854  134.284   0.6845 -17.49663 1.545269 
1 1 1    0    7    3 o  126.347   0.7746   91.351   1.1200   70.631   1.9704  101.240   1.3613  111.094   1.5498  133.010   0.8943 -21.91561 1.789310 
1 1 1    0    7    4 o  329.510   6.3628  622.634   23.995  641.731  126.829  621.925   24.436  323.167   34.843  329.309   6.4838 -6.141907 35.44128 
1 1 1    0    7    5 f  314.140   4.4872  565.443   16.132  506.042   22.662  626.474   22.970  296.944   6.6684  330.477   6.0734 -33.53293 9.019582 
1 1 1    0    7    6 o   64.883   12.051   25.133   8.6191   19.056   74.299   25.216   8.6777   93.471   39.742   64.980   12.115 28.49184 41.54705 
1 1 1    0    7    7 o   99.744   7.4772   57.562   8.4733  123.490   81.433   56.840   8.5195  133.518   44.991   99.100   7.5690 34.41782 45.62291 
1 1 1    0    7    8 o   27.121   12.713  -9.9352   9.9412   80.712   88.362 -11.0973   10.005  116.514   45.610   26.624   12.565 89.88971 47.30937 
1 1 1    0    7    9 o   83.708   13.281   41.692   12.298   51.988   88.556   41.490   12.419  108.527   44.541   83.461   13.459 25.06677 46.52985 
1 1 1    0    7   10 o  137.018   11.724  109.297   18.207   9.4826   93.358  113.243   18.564   99.968   43.538  139.484   11.738 -39.51588 45.09247 
1 1 1    0    7   12 o  107.870   21.759   70.760   25.935   72.578  192.012   70.727   26.175  146.039   63.019  107.795   21.963 38.24325 66.73626 
1 1 1    0    7   13 o  234.677   12.708  319.241   34.003  189.803  244.899  321.785   34.336  174.544   73.067  235.595   12.782 -61.05089 74.17651 
1 1 1    0    7   14 o   90.899   31.899   46.871   41.059   73.412  277.047   46.275   41.518  156.169   70.985   90.703   32.054 65.46607 77.88644 
1 1 1    0    7   15 o  152.326   71.338   78.788  311.738   78.788  311.738   0.0000   0.0000  152.326   71.338  ?   ?  0.000000 71.33803 
1 1 1    0    7   16 o   99.545   36.363   60.217   53.940 -29.2651  378.644   62.070   54.495  140.915   69.083  100.595   36.579 40.31942 78.17001 
1 1 1    0    7   17 o  269.623   16.309  433.242   50.087  125.168  255.479  445.556   51.078  135.672   63.868  273.379   16.401 -137.7073 65.94016 
1 1 1    0    7   18 o  156.375   13.463  145.502   23.860   17.125  194.583  147.462   24.041  110.837   53.172  157.426   13.474 -46.58946 54.85209 
1 1 1    0    7   19 o   71.393   23.422   33.162   22.103   15.648  134.753   33.646   22.407   94.199   44.933   71.842   23.583 22.35660 50.74628 
1 1 1    0    7   20 o   26.622   12.964 -20.4001   12.699 -43.5784   69.108 -19.5901   12.919   62.484   30.387   27.245   13.224 35.23928 33.13946 
1 1 1    0    7   21 o  ?   ?  -56.1321   13.653   32.964   72.528 -59.4051   13.901   67.951   32.562  ?   ?  0.000000 32.56195 
1 1 1    0    7   22 o   57.762   28.963   21.440   82.618   21.440   82.618   0.0000   0.0000   57.762   28.963  ?   ?  0.000000 28.96338 
1 1 1    0    7   23 o   97.815   13.123   66.370   14.321   80.896   76.912   65.849   14.575   55.574   27.877   96.953   13.502 -41.37957 30.97485 
1 1 1    0    7   24 o  ?   ?  -119.5344   17.920 -55.3258   77.958 -123.1165   18.414   41.573   21.402  ?   ?  0.000000 21.40199 
1 1 1    0    8    0 o  263.102   3.0244  396.284   9.1068  377.578   12.995  414.336   12.766  256.754   4.4223  268.977   4.1471 -12.22263 6.062638 
1 1 1    0    8    1 o   78.868   5.5597   35.826   4.9861   35.826   4.9861   0.0000   0.0000   78.868   5.5597  ?   ?  0.000000 5.559741 
1 1 1    0    8    2 o   80.097   1.2451   36.714   1.1413   84.260   7.9386   35.711   1.1533  121.235   5.7216   78.994   1.2757 42.24100 5.862063 
1 1 1    0    8    3 o   61.548   5.2302   21.871   3.6492   8.9613   8.7598   24.582   4.0141   41.862   14.731   65.257   5.4240 -23.39449 15.69808 
1 1 1    0    8    4 o  121.048   2.3525   83.881   3.2590   39.140   9.5651   89.758   3.4665   81.714   10.469  125.215   2.4190 -43.50085 10.74467 
1 1 1    0    8    5 o   28.217   11.593   1.5066   6.0074   31.843   13.857  -5.5144   6.6664   72.262   17.034   23.093   10.685 49.16942 20.10754 
1 1 1    0    8    6 o  208.148   3.5951  248.247   8.5640  179.754   84.438  248.958   8.6084  158.750   44.620  208.445   3.6086 -49.69522 44.76592 
1 1 1    0    8    7 o   64.269   11.701   24.684   8.2896   47.021   87.810   24.483   8.3268  105.605   43.941   63.981   11.807 41.62416 45.49936 
1 1 1    0    8    8 o   26.067   12.596 -18.0065   11.397   65.385   89.514 -19.3807   11.491  113.484   45.430   25.697   12.472 87.78770 47.11068 
1 1 1    0    8    9 o  139.037   8.9531  111.733   14.171   66.615   82.242  113.114   14.386  113.381   44.108  139.884   9.0342 -26.50291 45.02372 
1 1 1    0    8   10 o  330.874   7.8094  628.959   29.572  582.310  165.813  630.492   30.054  292.397   51.428  331.257   7.9275 -38.85995 52.03551 
1 1 1    0    8   11 o  227.017   8.9618  296.361   23.284  428.634  202.442  294.588   23.439  234.812   70.035  226.326   9.0493 8.485733 70.61716 
1 1 1    0    8   12 o  353.086   9.6771  717.603   39.104  798.839  284.829  716.042   39.478  311.230   79.638  352.680   9.7809 -41.44971 80.23611 
1 1 1    0    8   13 o  206.606   13.993  248.779   32.892  209.430  275.769  249.346   33.128  175.852   75.704  206.819   14.080 -30.96689 77.00239 
1 1 1    0    8   14 o  132.668   26.980  110.584   39.570  141.242  291.800  110.010   39.939  158.904   72.468  132.191   27.303 26.71387 77.44063 
1 1 1    0    8   15 f  338.637   12.488  667.748   48.398  166.978  353.812  677.297   48.857  154.804   73.550  341.035   12.518 -186.2311 74.60754 
1 1 1    0    8   16 o  140.547   69.630   69.114  420.355   69.114  420.355   0.0000   0.0000  140.547   69.630  ?   ?  0.000000 69.63013 
1 1 1    0    8   17 o  208.157   71.904  549.511  208.226  549.511  208.226   0.0000   0.0000  208.157   71.904  ?   ?  0.000000 71.90419 
1 1 1    0    8   18 o  125.267   16.835   96.845   23.524 -25.5427  141.184  100.340   23.857   92.662   44.667  127.585   16.743 -34.92352 47.70152 
1 1 1    0    8   19 o   42.757   17.378   6.4492   13.318   85.411   89.719   4.6701   13.467   95.318   42.058   41.485   17.230 53.83349 45.45061 
1 1 1    0    8   20 o   33.032   15.387  -8.9789   14.189   10.832   75.271  -9.7088   14.448   68.059   32.758   33.027   15.432 35.03141 36.21126 
1 1 1    0    8   21 o   55.740   28.251 -46.5600   91.384 -46.5600   91.384   0.0000   0.0000   55.740   28.251  ?   ?  0.000000 28.25130 
1 1 1    0    8   22 o  ?   ?  -61.2393   16.184 -50.8769   73.853 -61.7620   16.588   46.923   23.936  ?   ?  0.000000 23.93624 
1 1 1    0    8   23 o  131.612   11.846  119.417   17.652 -30.5735   84.423  126.274   18.051   44.208   22.734  135.523   11.755 -91.31421 25.59283 
1 1 1    0    8   24 o  ?   ?  -74.7665   19.091   57.333   83.445 -82.0626   19.611   42.408   21.847  ?   ?  0.000000 21.84722 
1 1 1    0    9    0 o  282.900   3.4328  458.342   11.114  466.893   16.365  451.021   15.142  285.395   5.0105  280.530   4.7163 4.865082 6.881066 
1 1 1    0    9    1 o  181.626   0.7681  188.775   1.5966  212.861   53.093  188.753   1.5973  186.988   25.473  181.616   0.7685 5.372147 25.48451 
1 1 1    0    9    2 o  303.153   6.4272  527.630   22.299  527.630   22.299   0.0000   0.0000  303.153   6.4272  ?   ?  0.000000 6.427159 
1 1 1    0    9    3 f  208.851   2.0089  249.687   4.8018  184.867   11.607  263.070   5.2742  179.486   5.6507  214.369   2.1498 -34.88301 6.045875 
1 1 1    0    9    4 o   35.383   10.135   7.4040   4.3139 -42.7035   11.642   15.379   4.6446   19.688   9.9898   51.042   8.2309 -31.35423 12.94386 
1 1 1    0    9    5 o   95.369   3.1705   52.097   3.4604   69.973   14.882   51.075   3.5579  109.152   12.118   94.425   3.2924 14.72716 12.55682 
1 1 1    0    9    6 o   27.729   11.876  -0.2591   6.7224   93.765   18.444 -14.6630   7.2190  126.401   12.932   19.300   9.4773 107.1012 16.03299 
1 1 1    0    9    7 o  ?   ?  -52.1865   9.6302   23.805   67.829 -53.7499   9.7288   92.052   38.487  ?   ?  0.000000 38.48692 
1 1 1    0    9    8 o  200.236   5.6686  229.948   12.990  160.321   93.326  231.324   13.118  153.565   47.903  200.831   5.7074 -47.26575 48.24147 
1 1 1    0    9    9 o  217.192   6.3676  270.636   15.828  113.354  130.172  272.996   15.946  141.245   55.340  218.135   6.3874 -76.88979 55.70775 
1 1 1    0    9   10 o   63.935   20.921   23.226   17.639 -66.9740  157.956   24.365   17.750  112.548   52.050   65.099   20.964 47.44863 56.11356 
1 1 1    0    9   11 o  237.474   7.8933  323.973   21.452  264.738  213.056  324.580   21.562  188.047   71.548  237.692   7.9264 -49.64505 71.98554 
1 1 1    0    9   12 f  164.983   13.937  158.990   26.070  164.777  243.278  158.923   26.221  166.180   71.313  164.927   14.025 1.252975 72.67912 
1 1 1    0    9   13 o   86.527   28.124   45.195   31.896   39.916  263.746   45.273   32.132  144.762   67.058   86.642   28.231 58.12038 72.75812 
1 1 1    0    9   14 o  204.380   14.594  245.791   33.910  413.966  352.031  244.216   34.069  180.288   81.165  203.675   14.715 -23.38766 82.48800 
1 1 1    0    9   15 o  114.100   28.520   85.555   37.139   2.6093  374.387   86.379   37.323  136.069   67.096  114.639   28.555 21.42973 72.91936 
1 1 1    0    9   16 o   33.256   16.821 -101.6323   31.377 -69.6289  317.582 -101.9478   31.531  119.387   59.380   33.356   16.871 86.03128 61.72995 
1 1 1    0    9   17 o  114.350   54.860   94.230  207.212   94.230  207.212   0.0000   0.0000  114.350   54.860  ?   ?  0.000000 54.86045 
1 1 1    0    9   18 o   28.142   14.240 -72.5165   22.615  114.255  128.141 -78.5212   22.976  103.678   47.560   27.679   14.044 75.99905 49.58995 
1 1 1    0    9   19 o  115.981   11.484   82.149   15.043   70.071  134.802   82.302   15.138   82.716   40.685  116.047   11.552 -33.33071 42.29310 
1 1 1    0    9   20 o   56.777   28.895 -90.7406  102.722 -90.7406  102.722   0.0000   0.0000   56.777   28.895  ?   ?  0.000000 28.89451 
1 1 1    0    9   21 o  ?   ?  -71.5817   17.762 -38.8176   83.695 -73.1269   18.176   50.389   25.684  ?   ?  0.000000 25.68419 
1 1 1    0    9   22 o   37.117   17.311   1.9047   18.047   7.9217   85.663   1.6252   18.462   47.018   24.119   37.220   17.409 9.797787 29.74526 
1 1 1    0    9   23 o   84.024   20.221   70.263   19.210   66.417   98.066   70.417   19.589   43.648   22.536   83.077   20.683 -39.42830 30.58871 
1 1 1    0    9   24 o   42.225   19.288   29.056   20.775   15.707   99.685   29.662   21.241   36.950   19.191   42.252   19.375 -5.301289 27.27053 
1 1 1    0   10    0 o  259.790   2.9187  386.474   8.6779  332.194   12.342  439.546   12.204  240.742   4.4796  276.982   3.8499 -36.24048 5.906677 
1 1 1    0   10    1 o   15.430   7.2947  -3.9805   3.3985 -58.5660   8.0395   7.8964   3.7501  ?   ?    36.312   9.0548 0.000000 9.054797 
1 1 1    0   10    2 o  166.644   0.7841  158.917   1.4954  123.750   9.7537  159.763   1.5132  146.840   5.8040  167.087   0.7914 -20.24637 5.857654 
1 1 1    0   10    3 o  203.104   5.4601  236.670   12.692  236.670   12.692   0.0000   0.0000  203.104   5.4601  ?   ?  0.000000 5.460097 
1 1 1    0   10    4 o   35.388   10.409   7.3480   4.4972   24.889   13.562   5.1811   4.7669   64.134   17.832   31.486   10.879 32.64792 20.88882 
1 1 1    0   10    5 o   42.757   12.014   10.867   6.1221  -3.0708   19.646   12.367   6.4430   45.642   19.922   45.448   12.152 0.1941986 23.33601 
1 1 1    0   10    6 o  200.691   3.2620  230.648   7.4923  318.404   28.142  223.954   7.7728  234.984   10.465  197.749   3.4345 37.23434 11.01379 
1 1 1    0   10    7 o  160.778   64.910  158.887  184.437   0.0000   0.0000  158.887  184.437  ?   ?   160.778   64.910 0.000000 64.91048 
1 1 1    0   10    8 o  334.214   7.0625  641.127   27.013  590.035  165.903  642.519   27.379  296.180   50.771  334.563   7.1505 -38.38382 51.27235 
1 1 1    0   10    9 o  240.887   7.2706  333.106   20.044   0.0000   0.0000  333.106   20.044  ?   ?   240.887   7.2706 0.000000 7.270637 
1 1 1    0   10   10 o   98.607   16.600   58.078   18.067 -27.7277  187.988   58.878   18.151  127.506   58.155   99.312   16.553 28.19419 60.46513 
1 1 1    0   10   11 o  173.886   11.715  175.496   23.178  296.328  252.177  174.466   23.277  190.298   76.226  173.354   11.803 16.94411 77.13437 
1 1 1    0   10   12 f  ?   ?  -103.6206   27.433   0.0810  261.908 -104.7710   27.585  140.048   65.524  ?   ?  0.000000 65.52410 
1 1 1    0   10   13 o  149.588   70.414  117.603  310.436  117.603  310.436   0.0000   0.0000  149.588   70.414  ?   ?  0.000000 70.41382 
1 1 1    0   10   14 o   47.784   22.514 -29.9666   31.872   56.313  344.058 -30.7134   32.009  137.945   67.243   47.701   22.502 90.24356 70.90816 
1 1 1    0   10   15 o  179.355   15.973  193.053   32.444  314.105  397.019  192.239   32.553  143.516   70.435  178.925   16.068 -35.40907 72.24461 
1 1 1    0   10   16 o  134.335   14.859  109.063   22.461  114.906  203.006  108.991   22.600  117.577   55.819  134.240   14.965 -16.66334 57.79003 
1 1 1    0   10   17 o  165.913   12.402  164.943   23.378  122.672  174.414  165.716   23.591  106.425   50.864  166.250   12.490 -59.82437 52.37475 
1 1 1    0   10   18 f   85.622   41.711   65.786  131.790   65.786  131.790   0.0000   0.0000   85.622   41.711  ?   ?  0.000000 41.71128 
1 1 1    0   10   19 o   62.594   31.339 -22.8507   95.034 -22.8507   95.034   0.0000   0.0000   62.594   31.339  ?   ?  0.000000 31.33904 
1 1 1    0   10   20 o   30.303   14.806 -20.6811   16.961   7.5741   84.999 -21.8529   17.309   55.351   27.960   30.331   14.849 25.02003 31.65856 
1 1 1    0   10   21 o   35.696   16.703  -0.9480   17.029   4.6082   90.155  -1.1536   17.341   48.081   24.669   35.819   16.791 12.26210 29.84151 
1 1 1    0   10   22 o   89.726   18.110   71.276   17.956   65.297   95.094   71.497   18.285   44.758   23.070   89.058   18.543 -44.29976 29.59824 
1 1 1    0   10   23 o   58.898   22.385   54.977   20.841   78.072  154.843   54.551   21.033   38.535   20.059   58.178   22.397 -19.64330 30.06658 
1 1 1    0   11    0 o  125.620   0.7681   90.304   1.1042   79.718   5.8841   90.690   1.1242  117.960   4.3586  125.889   0.7803 -7.928886 4.427921 
1 1 1    0   11    1 o  194.840   0.7499  217.241   1.6721  177.933   9.1339  218.604   1.7008  176.219   4.5290  195.451   0.7604 -19.23184 4.592409 
1 1 1    0   11    2 o  118.978   0.9622   81.008   1.3101   90.254   11.290   80.882   1.3190  125.086   7.9275  118.885   0.9695 6.200706 7.986585 
1 1 1    0   11    3 o  126.373   1.0594   91.392   1.5323   80.622   13.866   91.526   1.5417  117.848   10.387  126.465   1.0652 -8.617653 10.44136 
1 1 1    0   11    4 o  537.414   58.781  2010.76  355.637  2010.76  355.637   0.0000   0.0000  537.414   58.781  ?   ?  0.000000 58.78140 
1 1 1    0   11    5 o  373.966   7.5201  802.982   32.185  787.707  159.655  803.629   32.860  352.597   40.288  374.090   7.6752 -21.49295 41.01245 
1 1 1    0   11    6 o   32.884   16.677 -115.6543   32.182 -118.9821   32.521   41.699  223.625   32.815   16.655  148.182   65.840 -115.3671 67.91375 
1 1 1    0   11    7 o   42.493   16.248   7.2440   11.022   68.233   37.011   1.3085   11.546  105.011   29.550   37.719   15.832 67.29234 33.52415 
1 1 1    0   11    8 o  374.596   8.1983  806.162   35.147  918.732  198.238  802.509   35.713  374.875   47.256  373.719   8.3499 1.156372 47.98833 
1 1 1    0   11    9 o  253.077   6.9461  367.637   20.118  481.821  177.741  366.155   20.248  256.963   61.297  252.560   7.0053 4.402679 61.69619 
1 1 1    0   11   10 o  196.159   8.3978  221.331   18.853  233.589  183.214  221.200   18.953  175.767   66.474  196.095   8.4454 -20.32828 67.00833 
1 1 1    0   11   11 o  302.204   8.7408  526.226   30.231  756.867  274.038  523.384   30.416  280.305   80.918  301.368   8.8188 -21.06317 81.39690 
1 1 1    0   11   13 o  ?   ?  -140.5059   27.784  149.863  341.434 -142.4414   27.876  144.161   69.484  ?   ?  0.000000 69.48399 
1 1 1    0   11   14 o   96.565   26.810   61.618   30.680   92.164  411.378   61.447   30.765  132.520   66.177   96.417   26.875 36.10320 71.42611 
1 1 1    0   11   15 o  154.342   11.982  141.056   20.999 -28.9832  210.376  142.767   21.105  105.063   51.504  155.287   11.968 -50.22456 52.87629 
1 1 1    0   11   16 o   87.970   22.109   51.760   22.232 -16.4320  159.931   53.104   22.450   92.303   45.177   89.118   22.116 3.184586 50.29970 
1 1 1    0   11   17 o   89.435   16.361   51.532   16.129   32.355  125.133   51.856   16.265   83.568   40.696   89.666   16.456 -6.097496 43.89751 
1 1 1    0   11   18 f   62.968   31.083 -14.4699   81.097 -14.4699   81.097   0.0000   0.0000   62.968   31.083  ?   ?  0.000000 31.08306 
1 1 1    0   11   19 o   59.620   30.439   37.272  121.552   37.272  121.552   0.0000   0.0000   59.620   30.439  ?   ?  0.000000 30.43867 
1 1 1    0   11   20 o  142.273   11.248  134.300   18.166   64.350   83.626  137.764   18.610   52.702   26.745  143.841   11.398 -91.13812 29.07235 
1 1 1    0   11   21 o   46.334   19.878   23.711   18.893   25.381   92.932   23.639   19.296   44.136   22.752   46.166   19.949 -2.030006 30.25928 
1 1 1    0   11   22 o   33.433   16.321  -0.4291   20.479   48.238  148.443  -1.3733   20.677   39.122   20.360   33.251   16.268 5.871563 26.06056 
1 1 1    0   12    0 o  462.091   9.5039  1227.11   50.260   0.0000   0.0000  1227.11   50.260  ?   ?   462.091   9.5039 0.000000 9.503867 
1 1 1    0   12    1 o  164.095   0.7740  154.089   1.4535  276.054   12.493  152.415   1.4635  219.507   4.9729  163.201   0.7835 56.30592 5.034296 
1 1 1    0   12    2 o  372.933   7.1895  797.908   30.685   0.0000   0.0000  797.908   30.685  ?   ?   372.933   7.1895 0.000000 7.189503 
1 1 1    0   12    3 o  377.706   7.6264  818.792   32.966   0.0000   0.0000  818.792   32.966  ?   ?   377.706   7.6264 0.000000 7.626389 
1 1 1    0   12    4 o  150.654   2.5818  129.921   4.4515   75.454   24.466  131.786   4.5270  112.133   19.788  151.731   2.6070 -39.59772 19.95912 
1 1 1    0   12    5 o  399.931   8.6088  918.831   39.403   0.0000   0.0000  918.831   39.403  ?   ?   399.931   8.6088 0.000000 8.608833 
1 1 1    0   12    6 o  348.188   5.9500  695.090   23.710  698.248   48.682  694.108   27.147  347.889   12.227  347.836   6.8195 0.5300903E-01 14.00054 
1 1 1    0   12    7 o  154.217   5.2932  136.317   9.3422  321.160   48.990  129.341   9.5168  233.878   18.453  150.207   5.5361 83.67012 19.26555 
1 1 1    0   12    8 o  491.480   11.166  1393.63   62.806  1617.06  305.456  1383.77   64.178  481.943   56.450  489.633   11.453 -7.689789 57.59963 
1 1 1    0   12    9 o  365.370   8.2322  767.943   34.423  795.365  208.881  767.178   34.900  331.346   57.147  365.159   8.3511 -33.81305 57.75444 
1 1 1    0   12   10 o  139.337   9.9693  112.702   15.792  101.498  177.317  112.791   15.855  139.077   60.286  139.385   10.006 -0.3088989 61.11042 
1 1 1    0   12   12 o  227.087   10.241  299.324   26.616  466.490  314.498  298.118   26.712  175.307   77.977  226.611   10.300 -51.30405 78.65399 
1 1 1    0   12   13 o  185.033   13.471  202.755   28.330  399.435  343.566  201.409   28.426  151.171   72.009  184.370   13.567 -33.19884 73.27641 
1 1 1    0   12   14 o  121.257   17.163   90.613   23.153   40.089  190.877   91.368   23.325  109.048   52.406  121.740   17.222 -12.69176 55.16344 
1 1 1    0   12   15 o  129.326   15.949  103.338   23.106 -10.6973  162.565  105.689   23.343   93.265   45.626  130.822   15.919 -37.55687 48.32355 
1 1 1    0   12   16 o  157.742   10.478  148.736   18.808  171.108  139.066  148.319   18.982  101.947   47.713  157.443   10.597 -55.49632 48.87580 
1 1 1    0   12   17 o  103.362   19.234   74.834   21.915 -93.6495  121.253   80.524   22.282   63.443   32.196  107.783   18.744 -44.34005 37.25500 
1 1 1    0   12   18 f   45.496   19.798   9.8238   19.272   59.834  135.008   8.7835   19.472   61.846   31.616   45.023   19.738 16.82283 37.27115 
1 1 1    0   12   19 o  112.355   17.167   97.593   21.374   29.061   77.897  103.172   22.227   51.218   25.973  115.123   17.414 -63.90461 31.27020 
1 1 1    0   12   20 o   42.899   22.300 -97.8993  148.014 -97.8993  148.014   0.0000   0.0000   42.899   22.300  ?   ?  0.000000 22.29973 
1 1 1    0   12   21 o   97.176   19.844   96.233   21.323   4.9863  163.385   97.814   21.507   39.284   20.451   97.954   19.864 -58.66957 28.51032 
1 1 1    0   13    0 o  419.028   8.3847  1007.62   40.210   0.0000   0.0000  1007.62   40.210  ?   ?   419.028   8.3847 0.000000 8.384748 
1 1 1    0   13    1 o  296.936   5.3999  505.169   18.351   0.0000   0.0000  505.169   18.351  ?   ?   296.936   5.3999 0.000000 5.399947 
1 1 1    0   13    2 o  357.997   6.8771  734.949   28.176  703.239  136.765  736.355   28.794  339.326   35.756  358.323   7.0214 -18.99753 36.43879 
1 1 1    0   13    3 o  103.570   22.294   65.124   25.643   66.305   25.730 -107.7913  311.421  104.540   22.192  153.381   71.661 -48.84074 75.01859 
1 1 1    0   13    4 o  262.064   3.9579  393.305   11.870  336.322   29.723  404.119   12.948  241.725   10.744  265.625   4.2592 -23.90105 11.55755 
1 1 1    0   13    5 o  202.314   3.2916  234.358   7.6213  204.215   34.285  235.925   7.8168  186.891   16.189  202.986   3.3648 -16.09544 16.53537 
1 1 1    0   13    6 f  212.365   4.2288  258.352   10.278   0.0000   0.0000  258.352   10.278  ?   ?   212.365   4.2288 0.000000 4.228774 
1 1 1    0   13    7 o  286.410   5.9520  470.588   19.510  346.007   62.057  484.252   20.552  240.511   22.819  290.509   6.1815 -49.99831 23.64097 
1 1 1    0   13    8 o  295.394   6.1280  500.902   20.717  417.294  152.033  502.484   20.912  236.033   56.938  295.853   6.1761 -59.81937 57.27246 
1 1 1    0   13    9 o  108.205   10.084   68.252   12.343  180.752  163.676   67.608   12.378  153.413   61.425  107.674   10.166 45.73892 62.26047 
1 1 1    0   13   10 o  238.038   6.8090  326.033   18.549  329.056  203.703  326.007   18.627  178.918   69.469  238.023   6.8378 -59.10483 69.80500 
1 1 1    0   13   11 o   31.086   15.354 -42.4035   19.885   18.849  218.553 -42.9148   19.968  121.870   57.874   31.070   15.353 90.80003 59.87600 
1 1 1    0   13   12 o  134.139   12.296  106.423   18.666  142.934  200.783  106.105   18.747  128.599   59.191  133.910   12.372 -5.310822 60.47042 
1 1 1    0   13   13 o  102.923   17.286   65.823   19.639 -42.3393  157.875   67.523   19.793   95.436   46.299  104.320   17.177 -8.884399 49.38298 
1 1 1    0   13   14 o   52.475   21.811   8.7849   21.604   77.397  133.486   6.9394   21.892  100.244   46.862   51.598   21.736 48.64591 51.65749 
1 1 1    0   13   15 o   42.044   18.813  -2.8294   18.600   98.582  119.633  -5.3414   18.829   92.315   43.533   41.035   18.595 51.28000 47.33765 
1 1 1    0   13   16 f   88.921   19.905   56.530   19.752 -42.0908  123.216   59.131   20.011   66.931   33.792   91.154   19.752 -24.22274 39.14184 
1 1 1    0   13   17 o   30.604   15.367 -50.6291   23.665 -43.0269  118.371 -50.9455   24.152   57.146   29.244   30.967   15.546 26.17894 33.11952 
1 1 1    0   13   18 o  147.819   12.846  149.550   21.516  102.174  132.567  150.832   21.805   53.958   27.784  148.188   12.988 -94.22987 30.66983 
1 1 1    0   13   19 o   30.407   15.316 -37.0140   24.485 -81.7362  136.258 -35.5217   24.890   43.130   22.401   30.875   15.538 12.25481 27.26194 
1 1 1    0   13   20 o   60.868   24.516   69.090   26.243   28.400  153.430   70.316   26.636   39.805   20.715   60.890   24.638 -21.08514 32.18892 
1 1 1    0   14    0 o  306.713   5.5029  539.004   19.316   0.0000   0.0000  539.004   19.316  ?   ?   306.713   5.5029 0.000000 5.502869 
1 1 1    0   14    1 o  314.225   5.6225  565.815   20.219  537.562  109.599  566.810   20.572  297.826   32.692  314.494   5.7158 -16.66843 33.18835 
1 1 1    0   14    2 o  217.111   10.440  271.178   25.940  269.871   26.028  463.604  315.858  216.580   10.501  237.469   87.790 -20.88817 88.41603 
1 1 1    0   14    3 o  240.701   3.3718  331.733   9.2882  294.159   27.623  336.523   9.8625  226.034   10.678  242.424   3.5548 -16.38933 11.25421 
1 1 1    0   14    4 o   34.357   12.128   5.9479   5.9416   2.1200   28.317   6.1242   6.0768   57.837   24.561   34.805   12.267 23.03141 27.45430 
1 1 1    0   14    5 o  125.492   3.2788   90.182   4.7090   99.216   38.498   90.045   4.7447  126.227   27.433  125.395   3.3062 0.8319702 27.63156 
1 1 1    0   14    6 o   74.359   10.242   32.490   8.4850  104.707   54.682   30.708   8.5890  126.798   36.002   72.160   10.727 54.63786 37.56571 
1 1 1    0   14    7 o   84.808   8.7734   41.883   8.3922   0.0000   0.0000   41.883   8.3922  ?   ?    84.808   8.7734 0.000000 8.773430 
1 1 1    0   14    8 o  ?   ?  -73.4101   14.504 -98.6304  130.544 -73.0949   14.594   92.298   44.082  ?   ?  0.000000 44.08200 
1 1 1    0   14    9 o  266.127   6.4255  407.377   19.570  478.248  184.257  406.569   19.681  224.490   66.783  265.854   6.4687 -41.36374 67.09588 
1 1 1    0   14   10 o   25.176   12.756 -64.4988   18.540 -34.3664  192.990 -64.7795   18.626  111.026   53.180   25.235   12.786 85.79047 54.69599 
1 1 1    0   14   11 o  ?   ?  -79.3090   16.672 -55.5396  165.865 -79.5516   16.757   99.322   48.009  ?   ?  0.000000 48.00930 
1 1 1    0   14   12 o   63.646   19.701   25.452   15.820  -8.2997  141.124   25.881   15.920   95.175   45.559   64.114   19.750 31.06086 49.65524 
1 1 1    0   14   13 o   76.993   19.968   39.115   17.744   12.812  127.580   39.634   17.918   89.291   42.894   77.469   20.053 11.82158 47.34971 
1 1 1    0   14   14 o   62.206   21.362   25.914   18.365   95.101  117.121   24.170   18.595   90.081   42.658   60.666   21.451 29.41471 47.74817 
1 1 1    0   14   15 o   72.070   20.902   38.682   18.246   97.128  109.713   37.019   18.504   77.461   37.806   70.252   21.224 7.209305 43.35631 
1 1 1    0   14   16 o  115.648   15.693   92.961   20.234   90.175  122.799   93.039   20.514   63.560   32.270  115.354   15.967 -51.79457 36.00446 
1 1 1    0   14   17 o   42.118   19.370   6.9297   21.439   5.1056  112.850   6.9980   21.836   50.784   26.123   42.297   19.487 8.487030 32.59136 
1 1 1    0   14   18 o   44.512   20.111   20.232   21.836   60.301  133.533   19.132   22.134   45.544   23.620   44.008   20.027 1.535885 30.96731 
1 1 1    0   14   19 o   41.567   19.735   23.879   25.383 -25.5372  130.818   25.812   25.875   39.212   20.391   42.081   19.963 -2.868542 28.53628 
1 1 1    0   15    0 o  364.121   9.2481  762.164   38.539  757.571   38.891  1012.13  286.940  363.002   9.3614  372.296   69.912 -9.293365 70.53616 
1 1 1    0   15    1 o  285.922   4.9300  468.462   16.132   0.0000   0.0000  468.462   16.132  ?   ?   285.922   4.9300 0.000000 4.929958 
1 1 1    0   15    2 o   15.300   7.5491 -10.5041   4.7638   3.5568   22.932 -11.1383   4.8700   53.254   22.330   15.279   7.5561 37.97475 23.57345 
1 1 1    0   15    3 o   56.163   8.1885   18.511   5.1084 -40.2010   25.058   21.057   5.2180   38.268   18.537   60.039   7.7767 -21.77077 20.10213 
1 1 1    0   15    4 o  202.073   2.7727  233.801   6.4122  225.837   31.723  234.140   6.5474  196.619   14.193  202.217   2.8291 -5.597626 14.47224 
1 1 1    0   15    5 o  136.542   3.1905  106.781   4.9857   42.267   38.688  107.871   5.0276   86.641   30.908  137.236   3.2010 -50.59513 31.07328 
1 1 1    0   15    6 o  150.763   3.6881  130.243   6.3635   98.142   86.594  130.417   6.3808  123.029   45.871  150.863   3.6957 -27.83372 46.01923 
1 1 1    0   15    7 o  413.319   17.016  1010.41   80.487  1021.36   81.238  425.706  593.645  415.498   17.084  168.847   83.488 246.6502 85.21845 
1 1 1    0   15    8 o  409.451   9.0003  969.816   42.175   0.0000   0.0000  969.816   42.175  ?   ?   409.451   9.0003 0.000000 9.000328 
1 1 1    0   15    9 o  306.698   62.824  873.833  213.096  873.833  213.096   0.0000   0.0000  306.698   62.824  ?   ?  0.000000 62.82354 
1 1 1    0   15   10 o  119.895   8.6738   83.856   11.821   17.345  141.905   84.321   11.863  102.046   47.899  120.227   8.6798 -18.18117 48.67888 
1 1 1    0   15   11 f   26.934   13.423 -40.5207   16.575 -110.8814  138.131 -39.4928   16.695   82.162   40.559   27.330   13.597 54.83198 42.77740 
1 1 1    0   15   12 o   25.571   12.839 -45.6769   16.510 -17.9339  134.523 -46.1012   16.636   84.667   41.438   25.647   12.879 59.02055 43.39338 
1 1 1    0   15   14 o   26.931   13.480 -41.1569   17.522   14.670  102.421 -42.8402   17.785   66.894   33.344   26.892   13.478 40.00242 35.96476 
1 1 1    0   15   15 o   33.788   16.230 -14.3792   18.262 -27.2906  111.854 -14.0256   18.510   56.029   28.653   34.142   16.384 21.88730 33.00653 
1 1 1    0   15   16 o  115.979   14.754   97.467   19.140   80.359  124.466   97.882   19.371   52.622   27.088  115.914   14.950 -63.29214 30.93967 
1 1 1    0   15   17 o   43.641   19.879   18.724   21.875  -9.1020  117.386   19.725   22.265   43.830   22.716   44.057   20.063 -0.2274818 30.30734 
1 1 1    0   15   18 o  ?   ?  -110.4404   22.175 -21.1470  138.070 -112.8047   22.467   39.174   20.378  ?   ?  0.000000 20.37829 
1 1 1    0   16    0 o  290.854   5.3206  485.009   17.711   0.0000   0.0000  485.009   17.711  ?   ?   290.854   5.3206 0.000000 5.320639 
1 1 1    0   16    1 o  368.630   7.5749  780.857   31.957   0.0000   0.0000  780.857   31.957  ?   ?   368.630   7.5749 0.000000 7.574920 
1 1 1    0   16    2 o  131.257   1.1257   98.595   1.6910   91.897   26.054   98.624   1.6945  123.640   19.023  131.276   1.1279 -7.635422 19.05608 
1 1 1    0   16    3 o  267.972   4.6213  411.686   14.173   0.0000   0.0000  411.686   14.173  ?   ?   267.972   4.6213 0.000000 4.621349 
1 1 1    0   16    5 o  278.550   4.9923  445.222   15.915  386.049  106.594  446.571   16.095  237.080   40.755  278.964   5.0414 -41.88382 41.06610 
1 1 1    0   16    6 o  248.845   4.9575  355.455   14.118  244.411   52.561  364.090   14.657  198.665   23.578  251.829   5.0856 -53.16408 24.12004 
1 1 1    0   16    7 o  205.346   3.8326  241.816   9.0069   82.026   31.803  255.750   9.3914  112.628   25.292  211.173   3.8859 -98.54526 25.58845 
1 1 1    0   16    8 o   48.197   14.539   13.947   8.6884   79.190  117.441   13.588   8.7123  111.590   48.709   47.686   14.597 63.90349 50.84897 
1 1 1    0   16    9 o   84.584   10.432   42.466   9.8844   0.0000   0.0000   42.466   9.8844  ?   ?    84.584   10.432 0.000000 10.43197 
1 1 1    0   16   10 o  181.493   6.0337  190.326   12.533  220.830  134.132  190.058   12.588  128.390   53.928  181.356   6.0648 -52.96637 54.26843 
1 1 1    0   16   11 o  126.189   8.0850   93.587   11.615   88.227  116.030   93.642   11.673   92.732   43.458  126.209   8.1250 -33.47640 44.21150 
1 1 1    0   16   13 o  136.156   9.7079  113.382   15.028  140.776  119.720  112.943   15.148   74.574   36.984  135.798   9.8130 -61.22354 38.26340 
1 1 1    0   16   14 o  129.630   10.292  106.229   15.143   81.738  134.571  106.543   15.240   59.206   30.361  129.755   10.349 -70.54830 32.07644 
1 1 1    0   16   15 o   29.647   14.561 -19.2108   17.063 -35.5247  130.173 -18.9256   17.212   48.279   24.973   29.861   14.657 18.41821 28.95641 
1 1 1    0   16   16 o  123.974   13.734  115.081   19.159   78.745  133.111  115.850   19.360   44.947   23.317  124.114   13.867 -79.16739 27.12922 
1 1 1    0   17    0 o  189.363   1.6033  205.236   3.4747  296.811   25.066  203.442   3.5085  226.864   9.6541  188.533   1.6261 38.33113 9.790107 
1 1 1    0   17    1 o  177.980   1.4755  181.299   3.0055   81.767   26.859  182.561   3.0245  115.618   21.075  178.598   1.4797 -62.98030 21.12726 
1 1 1    0   17    2 o  160.362   1.2278  147.176   2.2533   7.5539   26.137  148.221   2.2617   58.066   24.051  160.931   1.2280 -102.8643 24.08229 
1 1 1    0   17    3 o   93.821   3.3890   50.434   3.6389   53.721   52.923   50.419   3.6475   96.374   35.874   93.806   3.3976 2.568169 36.03501 
1 1 1    0   17    4 o  167.176   14.511  165.290   27.488  165.492   27.605  141.579  298.734  167.259   14.567  145.072   68.527 22.18617 70.05820 
1 1 1    0   17    7 o   28.920   12.377   0.0243   7.2937 -53.3260   31.446   3.0577   7.4981   40.852   20.002   32.477   13.096 8.374798 23.90826 
1 1 1    0   17    8 o  130.496   4.9059   98.027   7.3268  165.941  101.985   97.675   7.3457  125.595   49.046  130.258   4.9276 -4.662971 49.29278 
1 1 1    0   17    9 o  106.232   7.0402   65.872   8.5107  138.403  116.613   65.484   8.5335  105.671   47.208  105.904   7.0815 -0.2330704 47.73582 
1 1 1    0   17   10 o  103.956   8.7970   64.286   10.368   55.688  115.555   64.356   10.410   82.321   39.859  103.998   8.8296 -21.67715 40.82539 
1 1 1    0   17   11 o  186.320   6.0465  202.834   12.893  147.381  117.368  203.511   12.972   82.581   40.030  186.614   6.0738 -104.0330 40.48829 
1 1 1    0   17   12 o   46.465   17.922   14.106   13.488   2.4382  112.928   14.275   13.585   60.588   30.780   46.652   17.988 13.93618 35.65139 
1 1 1    0   17   13 o   73.934   16.279   40.613   13.401   76.872  128.367   40.213   13.475   56.601   29.066   73.360   16.455 -16.75896 33.40063 
1 1 1    0   17   14 o   35.251   16.179   1.8134   14.858   41.657  123.349   1.2268   14.967   48.761   25.179   35.030   16.137 13.73153 29.90661 
1 1 1    0   17   15 o   24.381   12.390 -45.8862   18.379   7.7693  136.832 -46.8720   18.547   42.954   22.312   24.379   12.394 18.57549 25.52332 
1 1 1    0   18    0 o  120.566   2.0129   83.217   2.7774   75.101   21.629   83.353   2.8006  111.501   17.528  120.664   2.0280 -9.163742 17.64534 
1 1 1    0   18    1 o  112.113   2.1131   71.963   2.7113 -74.4418   23.577   73.925   2.7294   29.474   14.869  113.631   2.0988 -84.15720 15.01621 
1 1 1    0   18    2 o  151.963   1.8517  132.203   3.2204  135.139   59.057  132.194   3.2252  139.188   36.591  151.958   1.8545 -12.77008 36.63806 
1 1 1    0   18    3 o  167.793   14.648  167.449   27.847  169.280   28.087   61.372  213.792  168.694   14.695  123.865   58.345 44.82888 60.16673 
1 1 1    0   18    4 o  105.454   22.774   71.534   26.681   71.534   26.681   0.0000   0.0000  105.454   22.774  ?   ?  0.000000 22.77354 
1 1 1    0   18    5 o   67.550   8.3480   26.868   6.3163 -114.3748   22.890   38.509   6.5714  ?   ?    81.307   7.1342 0.000000 7.134188 
1 1 1    0   18    6 o  118.957   3.6774   81.249   5.0065   6.9948   13.662   92.767   5.3808   44.072   17.711  127.107   3.6989 -83.03450 18.09309 
1 1 1    0   18    7 o   76.030   7.1861   33.900   6.1787  109.401   17.424   23.041   6.6081  135.119   11.374   61.884   9.6447 73.23492 14.91232 
1 1 1    0   18    8 o   97.318   6.9620   55.517   7.7028  -8.4594   82.878   56.075   7.7363   71.062   34.247   97.810   6.9565 -26.74734 34.94610 
1 1 1    0   18    9 o   71.939   36.644 -37.5414  168.040   0.0000   0.0000 -37.5414  168.040  ?   ?    71.939   36.644 0.000000 36.64359 
1 1 1    0   18   10 o   20.361   10.238 -29.4594   10.696 -33.3366  118.981 -29.4278   10.740   61.972   31.494   20.435   10.273 41.53651 33.12766 
1 1 1    0   18   11 o   39.734   15.679   9.2104   10.517   49.643  111.758   8.8491   10.564   59.703   30.360   39.404   15.662 20.29881 34.16143 
1 1 1    0   18   12 o   91.950   12.919   58.048   13.220 -22.1891  121.008   59.017   13.300   50.632   26.094   92.773   12.873 -42.14111 29.09661 
1 1 1    0   18   13 o   64.960   17.510   36.045   13.313   33.190  132.960   36.074   13.380   46.960   24.333   64.874   17.583 -17.91421 30.02048 
1 1 1    0   18   14 o   30.128   14.455  -5.1108   14.389  155.999  146.951  -6.6704   14.458   43.968   22.844   29.605   14.277 14.36315 26.93872 
1 1 1    0   19    0 o  127.761   2.9697   93.538   4.3421   68.534   51.191   93.719   4.3578  100.569   35.588  127.884   2.9775 -27.31500 35.71191 
1 1 1    0   19    1 o  169.193   11.028  168.059   21.238  167.813   21.413  183.003  166.664  169.028   11.131  133.150   58.075 35.87863 59.13228 
1 1 1    0   19    3 f   54.424   8.7652   17.669   5.2741 -65.6680   17.783   25.706   5.5226   23.909   12.153   66.195   7.4173 -42.28651 14.23787 
1 1 1    0   19    4 o  146.234   2.1783  122.530   3.6455 -60.8018   17.297  131.053   3.7292   23.968   12.163  151.236   2.1546 -127.2678 12.35240 
1 1 1    0   19    5 o   82.608   6.0299   39.733   5.6613   20.364   15.773   42.598   6.0655   57.084   19.786   85.497   6.2421 -28.41347 20.74694 
1 1 1    0   19    6 o   89.765   13.562   50.476   13.498   50.476   13.498   0.0000   0.0000   89.765   13.562  ?   ?  0.000000 13.56175 
1 1 1    0   19    7 o  108.725   4.6164   68.393   5.7443  101.668   74.624   68.195   5.7614   86.659   38.291  108.562   4.6371 -21.90260 38.57079 
1 1 1    0   19    8 o   66.645   34.132 -10.1956  164.347   0.0000   0.0000 -10.1956  164.347  ?   ?    66.645   34.132 0.000000 34.13173 
1 1 1    0   19    9 o   66.702   10.711   28.327   7.8998   22.981   89.939   28.368   7.9305   60.000   30.104   66.728   10.750 -6.728069 31.96570 
1 1 1    0   19   10 o   23.089   11.274 -14.2684   9.7914   57.461  106.800 -14.8764   9.8328   56.573   28.852   22.924   11.216 33.64946 30.95533 
1 1 1    0   19   11 o  106.559   8.0719   70.585   9.7708   92.658  120.753   70.439   9.8029   51.994   26.760  106.408   8.1109 -54.41432 27.96262 
1 1 1    0   19   12 o   34.347   15.248   5.0367   11.970  120.415  127.468   4.0102   12.023   47.410   24.542   33.716   15.103 13.69400 28.81725 
1 1 1    0   19   13 o   41.420   21.537   60.121  143.690   60.121  143.690   0.0000   0.0000   41.420   21.537  ?   ?  0.000000 21.53658 
1 1 1    0   20    0 o   50.619   21.876   3.1138   23.208   0.5732   23.463  118.328  158.002   49.540   21.694  106.787   50.257 -57.24675 54.73910 
1 1 1    0   20    1 o  191.151   2.5815  209.502   5.6474   0.0000   0.0000  209.502   5.6474  ?   ?   191.151   2.5815 0.000000 2.581486 
1 1 1    0   20    2 o  174.099   2.0647  173.695   4.1139   0.0000   0.0000  173.695   4.1139  ?   ?   174.099   2.0647 0.000000 2.064694 
1 1 1    0   20    3 o   17.449   8.5305 -10.3374   5.6527 -43.2341   18.597  -6.9887   5.9335   28.422   14.174   20.019   9.5151 8.403538 17.07136 
1 1 1    0   20    4 o  144.617   2.0289  119.902   3.3580 -14.5074   18.840  124.313   3.4126   36.572   17.255  147.253   2.0250 -110.6810 17.37335 
1 1 1    0   20    5 o   23.866   10.827  -2.8996   6.4048   57.603   18.571 -11.0675   6.8234   91.238   18.420   19.621   9.5435 71.61690 20.74543 
1 1 1    0   20    6 o   15.567   7.8526 -20.2899   6.5698   19.954   17.042 -27.3150   7.1201   53.620   20.275  ?   ?  0.000000 20.27477 
1 1 1    0   20    7 o   24.123   11.153  -4.3004   7.2433 -28.0033   17.059   0.9126   8.0003   28.909   14.268   29.557   12.809 -0.6480083 19.17362 
1 1 1    0   20    8 o   32.137   13.196   4.3033   7.7784   31.469   89.525   4.0967   7.8079   56.878   28.727   31.949   13.182 24.92952 31.60750 
1 1 1    0   20    9 o   99.480   6.9001   59.939   7.8073   50.941   88.266   60.009   7.8380   53.600   27.228   99.520   6.9249 -45.91971 28.09519 
1 1 1    0   20   10 o  113.020   6.4695   77.472   8.3334   90.618   96.975   77.374   8.3643   50.730   25.998  112.919   6.4999 -62.18850 26.79838 
1 1 1    0   20   11 o   26.164   12.306  -3.9339   9.4481   59.551  114.777  -4.3670   9.4802   44.468   23.028   25.973   12.250 18.49487 26.08326 
1 1 1    0   21    0 o  254.188   4.6299  372.983   13.469   0.0000   0.0000  372.983   13.469  ?   ?   254.188   4.6299 0.000000 4.629948 
1 1 1    0   21    1 o  ?   ?  -25.1448   6.3307 -70.8501   21.096 -20.6213   6.6366   26.319   13.364   15.715   7.9230 10.60346 15.53594 
1 1 1    0   21    4 o   25.440   11.117  -0.3152   6.1322   60.198   52.584  -1.1495   6.1744   71.510   31.841   24.725   10.965 46.78526 33.67639 
1 1 1    0   21    5 o  129.626   12.731  108.964   18.643  110.295   18.770   12.216  160.012  130.409   12.739   62.105   31.921 68.30481 34.36879 
1 1 1    0   21    6 o   29.374   12.200   2.8679   6.7515 -77.0108   18.195   15.623   7.2706  ?   ?    47.826   12.960 0.000000 12.96028 
1 1 1    0   21    7 o   35.259   13.463   7.4677   7.5605 -79.1404   18.348   25.181   8.2977  ?   ?    60.879   12.332 0.000000 12.33211 
1 1 1    0   21    8 o   33.489   13.573   6.1267   8.0984   26.699   77.862   5.9017   8.1425   49.757   25.306   33.285   13.565 16.47169 28.71217 
1 1 1    0   21    9 o   21.647   10.577 -11.6369   8.6580  -3.5089   94.906 -11.7051   8.6943   44.729   23.055   21.676   10.593 23.05286 25.37187 
1 1 1    0   21   10 o   98.219   7.9427   61.758   8.8518   53.400   97.673   61.827   8.8883   42.557   21.990   98.232   7.9751 -55.67485 23.39148 
1 1 1    0   22    0 o   66.477   6.9672   26.226   5.2219 -11.1358   25.084   27.918   5.3388   43.028   20.178   68.636   6.8897 -25.60789 21.32189 
1 1 1    0   22    1 o  105.335   5.0411   64.483   6.0771 -75.1419   27.224   71.805   6.2344   30.889   15.630  111.202   4.8987 -80.31292 16.37925 
1 1 1    0   22    2 o  172.770   3.0203  171.880   5.9719  116.525   22.918  175.912   6.1856  131.766   15.493  174.758   3.0928 -42.99248 15.79883 
1 1 1    0   22    3 o   99.711   5.2059   58.240   5.9201   22.720   22.462   60.892   6.1370   54.847   22.462  101.928   5.2791 -47.08092 23.07384 
1 1 1    0   22    4 o  168.743   3.2785  164.495   6.3313   18.840   20.086  180.564   6.6714   50.688   21.047  176.783   3.2975 -126.0952 21.30350 
1 1 1    0   22    5 o   19.939   9.6851 -10.0216   6.9651 -13.6943   20.131  -9.5222   7.4237   34.896   16.833   21.069   10.178 13.82726 19.67039 
1 1 1    0   22    6 o   71.277   7.0099   31.017   5.6443   79.437   20.298   26.959   5.8760   98.991   18.599   65.822   7.9622 33.16887 20.23190 
1 1 1    0   22    7 o  126.586   4.6162   94.445   6.6876   8.3794   62.055   95.457   6.7267   45.632   23.144  127.260   4.6186 -81.62852 23.60063 
1 1 1    0   22    8 o   52.662   14.813   22.626   9.3021 -24.4349   71.376   23.439   9.3821   40.899   21.025   53.688   14.795 -12.78926 25.70892 
1 1 1    0   23    0 o   50.287   10.175   15.998   5.6547   31.257   25.696   15.222   5.7968   61.216   24.396   48.811   10.674 12.40531 26.62902 
1 1 1    0   23    1 o  121.741   4.0655   85.931   5.6644   81.869   58.193   85.970   5.6914   71.596   32.539  121.761   4.0842 -50.16521 32.79440 
1 1 1    0   23    2 o   68.001   25.663   48.208   27.270   47.897   27.471   69.218  225.818   67.667   25.704   59.404   30.806 8.262619 40.12121 
1 1 1    0   23    3 o   57.229   10.735   21.412   6.7726 -15.1843   24.239   24.511   7.0535   37.435   18.157   61.556   10.382 -24.12103 20.91511 
1 1 1    0   23    4 o   93.653   6.4085   52.826   6.8275 -32.2815   23.568   60.623   7.1334   32.264   16.068  100.484   6.2337 -68.22021 17.23508 
1 1 1    1  -23    0 o   48.156   23.791 -14.4414   47.849 -116.5209  193.686  -7.8065   49.379   55.149   28.598   49.522   24.409 5.626846 37.59883 
1 1 1    1  -23    1 o   20.547   10.051 -13.0520   7.8865 -12.3199   7.9936 -39.8200   48.337   21.061   10.263   46.086   22.962 -25.02570 25.15076 
1 1 1    1  -23    2 o  132.517   3.4677  101.409   5.2592  101.908   5.2805   40.137   58.544  132.840   3.4733   63.043   29.943 69.79682 30.14360 
1 1 1    1  -23    3 o   75.704   33.598   81.102   58.076   0.0000   0.0000   81.102   58.076  ?   ?    75.704   33.598 0.000000 33.59844 
1 1 1    1  -22    0 o  134.240   3.5918  104.065   5.5182  104.115   5.5443   98.826   56.929  134.267   3.6081   81.307   34.683 52.96046 34.87054 
1 1 1    1  -22    1 o  125.902   2.9314   91.206   4.2238   92.834   4.3766   69.112   16.123  127.002   3.0111  102.989   14.046 24.01323 14.36472 
1 1 1    1  -22    2 o   58.380   9.7077   21.027   6.2582   19.487   6.6613   32.605   18.266   55.679   10.844   65.926   21.270 -10.24735 23.87495 
1 1 1    1  -22    3 o   38.010   17.680  -9.1494   18.628 -165.8842  173.183  -7.3149   18.736   66.730   34.235   38.904   17.969 27.82608 38.66415 
1 1 1    1  -22    4 o  114.775   1.4541   75.460   1.9101   75.380   1.9110  155.462   60.458  114.714   1.4556  117.931   38.740 -3.216820 38.76686 
1 1 1    1  -22    5 o  179.435   1.9785  184.575   4.0629  185.624   4.1223  148.983   24.010  179.940   2.0018  154.247   13.745 25.69254 13.89001 
1 1 1    1  -22    6 o   16.760   8.2034  -9.8183   5.2766  -7.6332   5.4145 -51.0982   23.533   18.317   8.8087   32.055   15.979 -13.73831 18.24608 
1 1 1    1  -22    7 o  103.790   3.9581   62.050   4.7015   60.229   4.7936  108.054   24.094  102.232   4.0971  129.360   16.662 -27.12783 17.15847 
1 1 1    1  -22    8 o  140.932   1.2340  113.726   1.9903  114.122   1.9964   48.432   25.637  141.177   1.2356   80.505   25.106 60.67249 25.13652 
1 1 1    1  -22    9 o   64.946   29.240   12.442   45.693   12.666  205.277   12.430   46.868   84.671   42.851   65.376   29.507 19.29523 52.02737 
1 1 1    1  -21    0 o   99.235   4.3150   56.925   4.9005   67.710   5.1797 -35.0838   15.129  108.262   4.1806   25.507   12.730 82.75467 13.39907 
1 1 1    1  -21    2 o   37.204   17.330 -10.6710   17.998  107.193  157.697 -12.2265   18.116   85.198   42.285   36.696   17.189 48.50178 45.64549 
1 1 1    1  -21    3 o  109.402   3.6992   68.881   4.6316   69.220   4.6496   25.352   52.644  109.670   3.7045   70.344   31.551 39.32642 31.76755 
1 1 1    1  -21    4 o  110.050   1.6624   69.378   2.0937   69.926   2.1063   23.956   19.168  110.484   1.6658   60.653   21.743 49.83102 21.80671 
1 1 1    1  -21    5 o   64.474   5.3140   24.193   3.8862   23.884   3.9658   31.661   19.496   64.028   5.4643   67.933   21.980 -3.905190 22.64939 
1 1 1    1  -21    6 o  151.908   1.1433  132.107   1.9877  132.107   1.9877   0.0000   0.0000  151.908   1.1433  ?   ?  0.000000 1.143328 
1 1 1    1  -21    7 o  143.359   1.2274  117.663   2.0137  118.215   2.0216   47.388   22.809  143.695   1.2293   82.278   23.214 61.41750 23.24633 
1 1 1    1  -21    8 o   68.541   5.2263   27.274   4.0687   27.309   4.1440   26.348   21.438   68.567   5.3226   64.188   22.996 4.378098 23.60391 
1 1 1    1  -21    9 f   47.105   20.924  -1.5844   22.573 -30.4785  155.505  -0.9625   22.814   85.632   42.411   47.630   21.102 38.00195 47.37077 
1 1 1    1  -21   10 o  126.685   1.5778   91.909   2.2875   91.957   2.2898   67.340   51.868  126.718   1.5789   91.118   35.145 35.60017 35.18034 
1 1 1    1  -21   11 f  161.699   1.9395  149.794   3.5891  150.209   3.6594  139.300   18.403  161.919   1.9747  153.036   10.572 8.883179 10.75502 
1 1 1    1  -21   12 o   82.643   34.394   47.751   53.817   0.0000   0.0000   47.751   53.817  ?   ?    82.643   34.394 0.000000 34.39426 
1 1 1    1  -20    0 o   32.607   12.327   4.9733   6.2987   6.5625   6.7382  -6.0295   17.730   35.384   12.863   39.465   17.946 -4.080444 22.07951 
1 1 1    1  -20    1 o   88.701   4.7100   45.490   4.7641   45.770   4.7882   17.832   47.585   88.972   4.7193   69.098   30.552 19.87372 30.91435 
1 1 1    1  -20    2 o   93.247   3.5466   49.953   3.7849   47.552   3.8914   92.014   16.285   90.958   3.7383  123.709   11.639 -32.75122 12.22458 
1 1 1    1  -20    3 o  119.488   1.8184   81.779   2.4866   84.125   2.5138 -24.9212   16.952  121.190   1.8124   31.432   15.231 89.75845 15.33805 
1 1 1    1  -20    4 o   17.470   8.0702  -2.9711   3.7816  -4.4076   3.8776   24.977   17.104   16.480   7.7916   62.626   20.606 -46.14575 22.03032 
1 1 1    1  -20    5 o   95.615   1.3894   52.342   1.5204   51.924   1.5260  109.261   17.800   95.232   1.4001  135.281   11.610 -40.04873 11.69394 
1 1 1    1  -20    6 f  156.538   1.0311  140.260   1.8473  140.386   1.8553  125.776   19.855  156.609   1.0352  145.042   12.071 11.56644 12.11506 
1 1 1    1  -20    7 f   76.214   20.902   38.304   18.778   49.128  165.462   38.163   18.900   99.815   48.175   76.043   21.017 23.77139 52.56038 
1 1 1    1  -20    8 o  145.036   1.0836  120.407   1.7986  120.426   1.7997  104.432   51.146  145.048   1.0841  114.567   35.417 30.48028 35.43365 
1 1 1    1  -20    9 o  110.491   1.3023   69.889   1.6468   69.874   1.6537   71.683   18.006  110.479   1.3079  107.995   14.972 2.483643 15.02862 
1 1 1    1  -20   10 o  175.453   1.2997  176.230   2.6097  175.767   2.6434  194.048   16.413  175.222   1.3182  182.706   7.8493 -7.484680 7.959238 
1 1 1    1  -20   12 o  183.430   1.7263  192.683   3.6239  206.558   3.8693   93.597   10.340  189.915   1.7802  126.860   7.1510 63.05504 7.369236 
1 1 1    1  -20   13 f  118.339   2.9077   80.315   3.9380   72.318   4.3426  117.325   9.3423  112.249   3.3804  142.570   5.7257 -30.32154 6.649098 
1 1 1    1  -19    0 o   67.975   6.2518   26.901   4.8090   26.712   4.8294   49.217   52.383   67.724   6.3033   87.223   34.810 -19.49902 35.37576 
1 1 1    1  -19    1 o   54.306   9.1082   17.614   5.4603   17.614   5.4603   0.0000   0.0000   54.306   9.1082  ?   ?  0.000000 9.108192 
1 1 1    1  -19    2 o   13.973   7.0709 -19.2587   5.5808 -13.2780   5.9098 -68.5372   16.964   16.839   8.3268  ?   ?  0.000000 8.326827 
1 1 1    1  -19    4 o  127.047   11.752   95.394   16.894   0.0000   0.0000   95.394   16.894  ?   ?   127.047   11.752 0.000000 11.75190 
1 1 1    1  -19    5 o  153.900   0.9715  135.556   1.7111  135.556   1.7111   0.0000   0.0000  153.900   0.9715  ?   ?  0.000000 0.9714887 
1 1 1    1  -19    6 o  120.816   14.690   87.837   19.894   94.638  143.525   87.703   20.088  116.852   52.275  120.657   14.862 -3.804916 54.34675 
1 1 1    1  -19    7 o   46.828   8.6143   13.104   4.4465   13.311   4.4769  -1.9862   38.194   47.207   8.6036   61.693   27.320 -14.48566 28.64253 
1 1 1    1  -19    8 o   66.666   3.9035   25.591   2.9652   23.699   3.0137   83.000   16.599   64.120   4.1287  118.129   12.466 -54.00909 13.13216 
1 1 1    1  -19    9 o   46.887   7.4644   13.020   3.8711   15.979   4.0160 -25.7765   14.542   52.163   6.8963   28.121   13.734 24.04179 15.36782 
1 1 1    1  -19   11 f   41.877   8.6939   10.560   4.0303   10.392   4.3270   11.660   11.075   41.439   9.3465   46.472   16.541 -5.032711 18.99935 
1 1 1    1  -19   12 o  130.404   1.0975   97.334   1.6379   96.531   1.6744  115.171   7.8913  129.864   1.1266  141.505   4.8728 -11.64061 5.001375 
1 1 1    1  -19   13 o  178.944   1.5395  183.330   3.1528  196.198   3.7341  151.379   5.8840  185.103   1.7627  162.467   3.1645 22.63554 3.622325 
1 1 1    1  -19   14 o   54.767   8.7712   17.879   5.3121   24.671   58.091   17.821   5.3344   79.692   34.525   54.663   8.8278 25.02860 35.63575 
1 1 1    1  -18    0 o   64.174   8.3001   24.185   5.9531   28.759   6.1444 -45.8484   24.042   70.166   7.7827   35.227   17.298 34.93931 18.96785 
1 1 1    1  -18    2 o  337.757   40.462  788.627  153.290   0.0000   0.0000  788.627  153.290  ?   ?   337.757   40.462 0.000000 40.46169 
1 1 1    1  -18    4 o  167.821   11.941  164.524   22.784  302.475  185.630  162.414   22.958  178.639   67.051  166.685   12.118 11.95448 68.13713 
1 1 1    1  -18    5 o  126.019   1.0977   90.886   1.5831   90.880   1.5841   95.442   45.601  126.015   1.0984  120.188   32.411 5.826965 32.42944 
1 1 1    1  -18    6 o  122.268   1.0981   85.556   1.5365   85.126   1.5421  145.035   18.130  121.960   1.1048  158.001   10.079 -36.04063 10.13907 
1 1 1    1  -18    7 f  155.114   1.0173  137.695   1.8060  137.695   1.8060   0.0000   0.0000  155.114   1.0173  ?   ?  0.000000 1.017336 
1 1 1    1  -18    8 o  106.534   1.1364   64.955   1.3855   65.042   1.3920   55.706   14.358  106.605   1.1410   96.776   13.316 9.829254 13.36475 
1 1 1    1  -18    9 o  109.756   1.1340   68.944   1.4245   69.421   1.4333   30.726   12.823  110.135   1.1372   70.732   16.190 39.40266 16.22976 
1 1 1    1  -18   10 o   90.559   1.3600   46.941   1.4096   47.075   1.4218   39.242   10.747   90.689   1.3699   81.179   11.923 9.510307 12.00125 
1 1 1    1  -18   11 f  145.187   1.0150  120.641   1.6866  121.330   1.7341  108.581   7.2524  145.601   1.0407  137.521   4.6081 8.080048 4.724112 
1 1 1    1  -18   12 o  111.786   4.0669   71.709   5.2029   74.707   67.255   71.691   5.2186  104.341   40.079  111.771   4.0797 -7.430122 40.28660 
1 1 1    1  -18   13 o  196.740   1.7345  221.612   3.9054  211.141   5.5890  231.605   5.4595  191.974   2.5439  201.077   2.3724 -9.103485 3.478455 
1 1 1    1  -18   15 o  193.317   1.0216  213.896   2.2602  199.594   5.2416  217.163   2.5051  186.647   2.4538  194.784   1.1238 -8.136841 2.698921 
1 1 1    1  -18   16 o   65.960   30.139 -10.5375   50.777   0.0000   0.0000 -10.5375   50.777  ?   ?    65.960   30.139 0.000000 30.13870 
1 1 1    1  -17    0 o  180.299   2.7887  186.169   5.7543  192.955   5.9142   65.717   24.917  183.554   2.8154  102.872   21.839 80.68174 22.01997 
1 1 1    1  -17    1 o   81.036   3.7484   37.628   3.4763   40.771   3.5154 -101.3131   23.374   84.355   3.6414  ?   ?  0.000000 3.641352 
1 1 1    1  -17    3 o  193.861   11.433  218.168   25.253  218.849  284.766  218.163   25.353  171.117   75.239  193.848   11.479 -22.73064 76.10921 
1 1 1    1  -17    4 o  330.391   6.4504  626.742   24.390  625.515   24.841  659.632  128.637  330.046   6.5765  322.123   35.482 7.922882 36.08643 
1 1 1    1  -17    5 o  228.008   2.9719  297.694   7.7550  297.694   7.7550   0.0000   0.0000  228.008   2.9719  ?   ?  0.000000 2.971904 
1 1 1    1  -17    6 o  165.356   0.9210  156.472   1.7430  156.472   1.7430   0.0000   0.0000  165.356   0.9210  ?   ?  0.000000 0.9210231 
1 1 1    1  -17    7 o  142.135   1.0232  115.613   1.6644  115.933   1.6733   85.638   16.184  142.332   1.0272  121.118   11.827 21.21404 11.87104 
1 1 1    1  -17    8 o   63.290   4.1195   23.049   2.9676   20.083   3.0408   82.445   13.606   59.019   4.5366  119.130   10.074 -60.11118 11.04811 
1 1 1    1  -17    9 o  177.906   0.9215  181.127   1.8762  181.127   1.8762   0.0000   0.0000  177.906   0.9215  ?   ?  0.000000 0.9215117 
1 1 1    1  -17   10 o   12.926   6.4609 -10.8315   3.9607  -6.3114   4.4184 -29.3210   8.9363   16.749   8.0292   18.063   9.1175 -1.313652 12.14893 
1 1 1    1  -17   11 o  187.796   1.5257  201.859   3.2790  223.651   3.9835  156.059   5.7749  197.665   1.7609  165.060   3.0571 32.60458 3.527950 
1 1 1    1  -17   12 o   45.553   9.1705   12.418   4.6155   12.418   4.6155   0.0000   0.0000   45.553   9.1705  ?   ?  0.000000 9.170531 
1 1 1    1  -17   13 f  188.283   1.0048  202.885   2.1651  186.873   2.9560  221.416   3.1800  180.687   1.4295  196.680   1.4128 -15.99289 2.009794 
1 1 1    1  -17   14 o   42.748   5.7530   10.698   2.7431   33.799   5.6975   3.7281   3.1297   76.312   6.5883   26.214   8.8202 50.09849 11.00910 
1 1 1    1  -17   15 o  124.232   0.9402   88.329   1.3368   70.403   37.291   88.352   1.3377  101.456   30.012  124.248   0.9407 -22.79182 30.02690 
1 1 1    1  -17   16 o  239.517   3.1237  328.887   8.5625  328.887   8.5625   0.0000   0.0000  239.517   3.1237  ?   ?  0.000000 3.123664 
1 1 1    1  -17   17 o   88.247   34.888   47.949   52.165   0.0000   0.0000   47.949   52.165  ?   ?    88.247   34.888 0.000000 34.88847 
1 1 1    1  -16    0 o  358.740   7.1026  739.487   29.160  754.711   32.800  682.089   63.690  362.233   7.9121  341.534   16.294 20.69891 18.11373 
1 1 1    1  -16    1 o   79.601   29.647   31.633   36.153  -7.5445  520.352   31.823   36.240  172.377   83.725   79.758   29.687 92.61923 88.83271 
1 1 1    1  -16    2 o  144.207   1.0204  119.007   1.6840  119.021   1.6850  105.967   50.556  144.215   1.0209  128.567   33.882 15.64812 33.89739 
1 1 1    1  -16    3 o   52.178   5.0659   15.753   2.9870   15.627   3.0052   26.052   27.163   51.961   5.1201   71.366   25.844 -19.40502 26.34670 
1 1 1    1  -16    4 o  326.041   6.2152  609.812   23.191  609.812   23.191   0.0000   0.0000  326.041   6.2152  ?   ?  0.000000 6.215232 
1 1 1    1  -16    5 o  167.777   0.8646  161.084   1.6602  160.773   1.6640  228.633   24.524  167.615   0.8675  198.874   10.816 -31.25876 10.85033 
1 1 1    1  -16    6 o  112.213   1.1281   72.059   1.4488   72.429   1.4534   13.581   18.269  112.501   1.1288   55.672   21.006 56.82891 21.03665 
1 1 1    1  -16    7 o  238.639   3.4383  326.110   9.3903  326.110   9.3903   0.0000   0.0000  238.639   3.4383  ?   ?  0.000000 3.438282 
1 1 1    1  -16    8 o  101.514   1.1435   58.973   1.3285   59.727   1.3386   9.4301   10.853  102.161   1.1449   44.635   16.310 57.52545 16.34983 
1 1 1    1  -16    9 o  ?   ?  -36.7333   9.6662   67.172   97.369 -37.7675   9.7142  119.537   47.536  ?   ?  0.000000 47.53625 
1 1 1    1  -16   10 o  242.304   2.9683  336.157   8.2312  337.342   8.2890  252.057   69.824  242.730   2.9839  201.520   31.290 41.20935 31.43184 
1 1 1    1  -16   11 o   52.816   4.7687   16.119   2.8514   8.2990   3.3122   38.504   5.6039   37.289   8.0009   81.700   6.0362 -44.41028 10.02247 
1 1 1    1  -16   12 o  180.853   0.9663  187.177   1.9999  187.177   1.9999   0.0000   0.0000  180.853   0.9663  ?   ?  0.000000 0.9662527 
1 1 1    1  -16   13 o   33.761   7.3284   6.8099   2.7503   5.1385   5.2865   7.4301   3.2204   32.089   11.428   35.220   8.1510 -3.130699 14.03668 
1 1 1    1  -16   14 o  171.710   0.6529  168.725   1.2830  168.232   2.4592  168.909   1.5039  171.447   1.2533  171.802   0.7649 -0.3548584 1.468289 
1 1 1    1  -16   15 o  133.249   0.6444  101.607   0.9827   92.007   1.5862  107.587   1.2519  126.791   1.0931  137.112   0.7978 -10.32085 1.353315 
1 1 1    1  -16   16 o   12.067   5.7854  -3.2902   2.2956  -5.0536   5.1147  -2.8453   2.5689   19.532   9.1444   13.568   6.3923 5.964817 11.15711 
1 1 1    1  -16   17 o  123.204   0.6865   86.867   0.9679  100.393   1.8346   81.649   1.1394  132.438   1.2104  119.444   0.8335 12.99343 1.469661 
1 1 1    1  -16   18 o  191.825   0.7570  210.586   1.6620   0.0000   0.0000  210.586   1.6620  ?   ?   191.825   0.7570 0.000000 0.7570323 
1 1 1    1  -15    0 o  341.063   18.073  681.847   70.291  854.270  476.509  678.012   71.069  263.534  105.046  339.983   18.333 -76.44864 106.6341 
1 1 1    1  -15    1 o  242.443   3.9056  336.665   10.837  336.551   10.926  343.525   84.837  242.401   3.9386  235.803   32.285 6.598053 32.52406 
1 1 1    1  -15    2 o  217.904   2.7434  271.824   6.8415  278.303   6.9651   94.190   36.470  220.485   2.7603  123.610   26.571 96.87541 26.71391 
1 1 1    1  -15    3 o   92.754   1.3201   49.236   1.4013   49.223   1.4037   52.891   24.085   92.743   1.3225   93.014   22.801 -0.2718430 22.83962 
1 1 1    1  -15    4 o  190.447   0.9954  207.559   2.1695  207.634   2.1793  199.173   22.924  190.482   0.9997  185.675   10.835 4.806946 10.88101 
1 1 1    1  -15    5 o  272.519   4.5398  425.426   14.159  425.426   14.159   0.0000   0.0000  272.519   4.5398  ?   ?  0.000000 4.539814 
1 1 1    1  -15    6 o   74.953   1.4832   32.151   1.2723   31.153   1.2759  205.495   16.818   73.781   1.5111  189.213   7.7663 -115.4326 7.911946 
1 1 1    1  -15    7 o  150.350   8.2247  130.175   14.099  176.923  198.062  129.937   14.134  172.094   67.999  150.208   8.2538 21.88657 68.49837 
1 1 1    1  -15    8 o  350.842   6.6937  705.947   26.877  706.841   27.448  685.119  132.478  351.048   6.8319  334.273   35.156 16.77499 35.81386 
1 1 1    1  -15    9 o  303.125   4.0839  526.237   14.168  504.515   19.218  552.095   20.968  296.686   5.6600  310.338   5.9037 -13.65247 8.178601 
1 1 1    1  -15   10 o  587.227   9.1694  1982.02   61.623  2009.61   87.314  1954.65   86.983  590.008   12.931  581.831   13.063 8.176758 18.38064 
1 1 1    1  -15   11 o  340.432   4.5282  663.934   17.642  628.999   24.632  700.732   25.280  331.154   6.4994  349.550   6.3194 -18.39575 9.065190 
1 1 1    1  -15   12 o  204.172   1.3946  238.567   3.2588  236.742   4.9578  239.956   4.3241  203.373   2.1301  204.756   1.8453 -1.383133 2.818228 
1 1 1    1  -15   13 o   36.541   2.3650   7.6757   0.9837   33.422   3.8580   5.8854   1.0173   76.242   4.4407   31.938   2.8120 44.30422 5.256145 
1 1 1    1  -15   14 o  168.275   0.5884  162.039   1.1332  174.972   1.8286  153.975   1.4439  174.857   0.9137  164.033   0.7692 10.82484 1.194378 
1 1 1    1  -15   15 o  245.331   3.7983  344.934   10.664  348.075   75.804  344.870   10.772  235.290   28.749  245.305   3.8368 -10.01465 29.00345 
1 1 1    1  -15   16 o  176.640   0.5701  178.551   1.1526  187.868   1.9986  173.908   1.4108  181.183   0.9638  174.326   0.7072 6.856873 1.195432 
1 1 1    1  -15   17 o  135.670   0.6041  105.332   0.9380  102.649   1.7506  106.413   1.1109  133.921   1.1422  136.363   0.7118 -2.441483 1.345855 
1 1 1    1  -15   18 o  127.340   0.6704   92.797   0.9770   73.029   1.7691  101.473   1.1720  112.952   1.3686  133.158   0.7691 -20.20676 1.569851 
1 1 1    1  -15   19 o   48.131   2.1995   13.268   1.2116   0.0000   0.0000   13.268   1.2116  ?   ?    48.131   2.1995 0.000000 2.199527 
1 1 1    1  -14    0 o  168.901   2.3001  163.286   4.4461  163.625   4.4705  132.437   42.648  169.076   2.3103  147.572   26.212 21.50418 26.31373 
1 1 1    1  -14    1 o  396.022   11.826  903.438   53.597   0.0000   0.0000  903.438   53.597  ?   ?   396.022   11.826 0.000000 11.82560 
1 1 1    1  -14    2 o  621.246   14.981  2230.90  106.514   0.0000   0.0000  2230.90  106.514  ?   ?   621.246   14.981 0.000000 14.98120 
1 1 1    1  -14    3 o  244.230   3.6363  341.519   10.164  344.711   10.889  319.940   28.315  245.359   3.8780  235.893   10.488 9.465927 11.18217 
1 1 1    1  -14    4 o  123.097   0.9364   86.712   1.3192   86.967   1.3223   31.181   19.504  123.278   0.9372   72.658   21.754 50.62010 21.77375 
1 1 1    1  -14    5 o  208.416   1.8996  248.598   4.5310  248.598   4.5310   0.0000   0.0000  208.416   1.8996  ?   ?  0.000000 1.899618 
1 1 1    1  -14    6 o  196.725   1.0952  221.468   2.4657  223.034   2.4977  161.591   15.442  197.420   1.1055  167.817   8.0405 29.60271 8.116098 
1 1 1    1  -14    7 o  366.007   5.2054  767.440   21.804  793.986   30.370  739.199   31.324  372.097   7.1316  358.975   7.6245 13.12231 10.43996 
1 1 1    1  -14    8 o  240.679   2.5179  331.561   6.9356  315.810   8.6032  360.797   11.721  234.873   3.2006  251.011   4.0803 -16.13731 5.185816 
1 1 1    1  -14    9 o  154.881   0.7119  137.270   1.2618  132.604   1.3330  177.454   3.9122  152.226   0.7652  176.085   1.9413 -23.85883 2.086685 
1 1 1    1  -14   10 o  363.296   5.0773  756.120   21.110  717.992   29.456  796.383   30.269  353.803   7.2747  372.638   7.0976 -18.83527 10.16348 
1 1 1    1  -14   11 o  334.580   4.6160  641.211   17.675  652.170   25.174  630.556   24.823  337.260   6.5220  331.622   6.5404 5.637817 9.236547 
1 1 1    1  -14   12 o  326.279   5.9849  610.267   22.348  601.022  115.692  610.626   22.777  314.455   32.622  326.364   6.0982 -11.90942 33.18720 
1 1 1    1  -14   13 o  129.663   0.6431   96.207   0.9544   86.293   1.6314  101.365   1.1767  122.797   1.1608  133.093   0.7726 -10.29585 1.394417 
1 1 1    1  -14   14 o  415.790   5.8837  991.418   27.998  1104.56   40.511  887.955   38.738  438.458   8.0732  393.012   8.6126 45.44577 11.80481 
1 1 1    1  -14   15 o  257.954   2.9641  381.018   8.7506  413.949   12.868  352.692   11.935  268.780   4.1834  248.096   4.2034 20.68460 5.930344 
1 1 1    1  -14   16 o   72.579   0.9713   30.146   0.8068   37.676   2.4415   29.223   0.8548   81.115   2.6300   71.459   1.0453 9.656570 2.830052 
1 1 1    1  -14   17 o   92.678   0.7720   49.153   0.8188   61.320   1.5778   44.669   0.9579  103.507   1.3320   88.348   0.9473 15.15891 1.634502 
1 1 1    1  -14   18 o   83.167   0.9275   39.584   0.8828   28.637   2.4070   41.286   0.9489   70.694   2.9750   84.935   0.9762 -14.24020 3.131079 
1 1 1    1  -14   19 o  200.654   1.0182  230.432   2.3383  199.185   4.4038  242.699   2.7593  186.501   2.0633  205.919   1.1709 -19.41867 2.372333 
1 1 1    1  -14   20 o  127.054   0.8970   92.388   1.3043   54.023   42.183   92.424   1.3049   89.769   32.247  127.079   0.8973 -37.30978 32.25977 
1 1 1    1  -13    0 o  125.978   2.4644   90.838   3.5531   89.668   3.5715  203.488   35.042  125.163   2.4933  186.751   16.568 -61.58737 16.75442 
1 1 1    1  -13    1 o  397.927   10.803  910.446   49.199   0.0000   0.0000  910.446   49.199  ?   ?   397.927   10.803 0.000000 10.80330 
1 1 1    1  -13    2 o  260.381   4.0851  388.211   12.173  412.321   13.222  254.022   31.193  268.335   4.3054  209.600   13.069 58.73471 13.75990 
1 1 1    1  -13    3 o  785.148   19.353  3576.29  173.900  3576.29  173.900   0.0000   0.0000  785.148   19.353  ?   ?  0.000000 19.35310 
1 1 1    1  -13    4 o  250.133   8.4331  358.922   24.141  610.316  300.796  357.292   24.219  285.513   85.417  249.561   8.4798 35.95169 85.83712 
1 1 1    1  -13    5 o  128.900   0.7718   95.079   1.1386   95.082   1.1392   92.172   35.692  128.902   0.7722  123.267   26.112 5.635246 26.12369 
1 1 1    1  -13    6 o  163.500   0.7322  152.972   1.3701  152.972   1.3701   0.0000   0.0000  163.500   0.7322  ?   ?  0.000000 0.7322094 
1 1 1    1  -13    7 o  248.373   2.9077  353.105   8.2651  350.361   10.336  357.971   13.765  247.386   3.6507  250.016   4.8106 -2.630264 6.038996 
1 1 1    1  -13    8 o  234.986   2.4064  316.039   6.4716  311.175   8.2034  324.056   10.531  233.155   3.0743  237.909   3.8678 -4.753265 4.940762 
1 1 1    1  -13    9 o  285.380   3.3986  466.234   11.100  435.212   15.212  501.558   16.233  275.663   4.8218  295.931   4.7930 -20.26816 6.798757 
1 1 1    1  -13   10 o  298.295   5.6535  509.803   19.300  509.803   19.300   0.0000   0.0000  298.295   5.6535  ?   ?  0.000000 5.653520 
1 1 1    1  -13   11 o  243.026   2.5321  338.055   7.0425  364.249   10.434  316.133   9.5448  252.232   3.6144  234.985   3.5492 17.24684 5.065642 
1 1 1    1  -13   12 o  301.445   3.8927  520.316   13.429  523.849   19.190  516.925   18.801  302.365   5.5455  300.366   5.4692 1.999634 7.788716 
1 1 1    1  -13   13 o  346.126   4.8176  686.282   19.084  723.107   27.309  651.134   26.680  355.111   6.7195  336.954   6.9185 18.15686 9.644569 
1 1 1    1  -13   14 o   88.331   0.6578   44.648   0.6650   45.549   1.0350   44.015   0.8678   89.217   1.0137   87.702   0.8646 1.514793 1.332333 
1 1 1    1  -13   15 o  453.242   6.6473  1178.58   34.480  1266.89   49.527  1095.51   48.032  469.353   9.2203  436.358   9.6181 32.99442 13.32374 
1 1 1    1  -13   16 o  259.807   3.7250  386.646   11.076   0.0000   0.0000  386.646   11.076  ?   ?   259.807   3.7250 0.000000 3.725010 
1 1 1    1  -13   17 o   68.856   1.1704   27.134   0.9223   30.472   2.3624   26.533   1.0018   72.945   2.8298   68.089   1.2856 4.856087 3.108168 
1 1 1    1  -13   18 o  160.558   0.6148  147.520   1.1297  154.791   1.9700  143.958   1.3789  164.460   1.0466  158.605   0.7597 5.854080 1.293276 
1 1 1    1  -13   19 o  185.852   0.7879  197.672   1.6758  167.301   4.5725  202.385   1.8011  170.915   2.3377  188.053   0.8369 -17.13853 2.482932 
1 1 1    1  -13   20 f  187.014   1.3009  200.194   2.7842  141.707   4.7913  230.012   3.4211  157.263   2.6621  200.448   1.4913 -43.18495 3.051394 
1 1 1    1  -13   21 o  115.487   1.9779   76.382   2.6141   19.882   4.8547   99.455   3.1023   58.145   7.4680  131.776   2.0571 -73.63095 7.746158 
1 1 1    1  -12    0 o  280.819   4.5332  451.676   14.569  458.063   16.142  423.604   33.840  282.770   4.9879  271.347   10.897 11.42221 11.98435 
1 1 1    1  -12    1 o  594.714   14.389  2042.00   97.934   0.0000   0.0000  2042.00   97.934  ?   ?   594.714   14.389 0.000000 14.38894 
1 1 1    1  -12    2 o  481.581   11.345  1334.06   62.525   0.0000   0.0000  1334.06   62.525  ?   ?   481.581   11.345 0.000000 11.34453 
1 1 1    1  -12    3 o  541.022   12.111  1684.29   74.986  1684.29   74.986   0.0000   0.0000  541.022   12.111  ?   ?  0.000000 12.11059 
1 1 1    1  -12    4 o  622.134   14.058  2230.32  100.095  2230.32  100.095   0.0000   0.0000  622.134   14.058  ?   ?  0.000000 14.05827 
1 1 1    1  -12    5 o  310.426   5.6898  552.012   20.214  552.012   20.214   0.0000   0.0000  310.426   5.6898  ?   ?  0.000000 5.689800 
1 1 1    1  -12    6 o  469.979   10.338  1268.14   55.605  1268.14   55.605   0.0000   0.0000  469.979   10.338  ?   ?  0.000000 10.33797 
1 1 1    1  -12    7 o  131.542   0.6933   99.016   1.0438   99.516   1.0664   87.605   5.0936  131.874   0.7066  123.707   3.5977 8.166756 3.666469 
1 1 1    1  -12    8 o  139.606   0.6137  111.528   0.9806  112.364   1.1869  109.729   1.7404  140.129   0.7401  138.474   1.0982 1.654510 1.324303 
1 1 1    1  -12    9 o   91.959   0.9494   48.391   0.9992   48.391   0.9992   0.0000   0.0000   91.959   0.9494  ?   ?  0.000000 0.9494334 
1 1 1    1  -12   10 o  333.320   4.3612  636.159   16.637  664.241   23.878  609.664   23.193  340.493   6.1276  326.199   6.2125 14.29373 8.725985 
1 1 1    1  -12   11 o  419.141   8.5429  1007.91   40.979  1011.13  181.040  1007.73   42.071  407.688   39.288  419.075   8.7719 -11.38733 40.25523 
1 1 1    1  -12   12 o  426.700   8.6932  1044.89   42.452  1036.14  185.573  1045.37   43.609  411.579   39.898  426.765   8.9287 -15.18539 40.88501 
1 1 1    1  -12   13 o  256.505   4.0430  376.746   11.869  423.001   83.094  375.783   11.992  266.453   27.652  256.174   4.0902 10.27844 27.95248 
1 1 1    1  -12   14 f  301.151   5.5441  519.674   19.108  576.266  108.611  517.867   19.411  309.390   31.095  300.619   5.6420 8.770416 31.60273 
1 1 1    1  -12   15 o  393.496   8.3976  889.140   37.818  1039.68  181.842  882.335   38.663  409.361   39.297  391.951   8.6192 17.41089 40.23111 
1 1 1    1  -12   16 o  210.633   1.6998  253.919   4.0975  234.787   59.613  254.010   4.1072  196.747   27.202  210.671   1.7035 -13.92387 27.25573 
1 1 1    1  -12   17 o   77.977   1.5993   34.800   1.4273   7.8439   3.5621   39.955   1.5578   36.203   8.7045   83.553   1.6291 -47.34972 8.855652 
1 1 1    1  -12   18 o  379.830   5.5524  828.097   24.136  754.129   33.626  906.706   34.665  361.837   8.1201  396.908   7.6313 -35.07065 11.14330 
1 1 1    1  -12   19 o  139.368   0.9897  111.161   1.5786   26.509   7.2575  115.365   1.6173   66.967   9.7563  141.979   0.9953 -75.01228 9.806906 
1 1 1    1  -12   20 o   72.398   4.1835   30.181   3.4515   23.971   5.7272   33.722   4.3252   63.898   8.0076   76.449   4.9705 -12.55164 9.424841 
1 1 1    1  -12   21 o  116.634   2.7890   77.963   3.7228   44.336   6.9240   91.637   4.4153   87.329   6.9864  126.430   3.0515 -39.10146 7.623731 
1 1 1    1  -12   22 f   63.339   6.8397   23.462   4.8792   6.8587   8.2512   32.390   6.0505   37.972   14.159   74.464   7.1892 -36.49218 15.87968 
1 1 1    1  -11    0 o  165.691   1.3775  157.114   2.6121  157.090   2.6293  158.888   22.838  165.679   1.3867  165.518   12.141 0.1604309 12.21974 
1 1 1    1  -11    1 o  253.875   7.9148  370.052   22.996  292.296  134.362  372.399   23.341  205.687   55.704  254.669   8.0083 -48.98186 56.27714 
1 1 1    1  -11    2 o  288.249   5.0030  476.045   16.504  475.656   16.744  489.350   97.880  288.126   5.0778  284.459   30.544 3.666626 30.96335 
1 1 1    1  -11    5 o  478.764   9.2011  1315.84   50.415  1315.84   50.415   0.0000   0.0000  478.764   9.2011  ?   ?  0.000000 9.201112 
1 1 1    1  -11    6 o  127.224   0.6822   92.621   0.9932   92.169   1.0066  109.266   6.1077  126.913   0.6931  138.149   3.8631 -11.23595 3.924740 
1 1 1    1  -11    7 o  247.447   3.4228  350.503   9.6930  350.503   9.6930   0.0000   0.0000  247.447   3.4228  ?   ?  0.000000 3.422786 
1 1 1    1  -11    8 o  124.184   0.5229   88.248   0.7432   76.819   0.8617  121.458   1.4688  115.864   0.6498  145.688   0.8810 -29.82452 1.094694 
1 1 1    1  -11    9 o  388.885   7.6452  866.801   34.026  847.593  154.947  867.774   34.877  376.382   36.427  389.087   7.8325 -12.70511 37.25950 
1 1 1    1  -11   10 o  167.544   0.7013  160.631   1.3446  160.631   1.3446   0.0000   0.0000  167.544   0.7013  ?   ?  0.000000 0.7012525 
1 1 1    1  -11   11 o   32.544   7.1999   6.3094   2.6106   6.3094   2.6106   0.0000   0.0000   32.544   7.1999  ?   ?  0.000000 7.199923 
1 1 1    1  -11   12 o  294.828   30.862  518.419  102.592   0.0000   0.0000  518.419  102.592  ?   ?   294.828   30.862 0.000000 30.86247 
1 1 1    1  -11   13 o  529.726   11.277  1613.30   68.368  1614.89   70.523  1588.55  278.673  529.907   11.629  503.184   49.014 26.72314 50.37439 
1 1 1    1  -11   14 o  375.914   6.8513  810.152   29.476  813.227   30.002  724.916  157.983  376.615   6.9608  342.505   41.126 34.11053 41.71088 
1 1 1    1  -11   15 o  443.998   10.147  1133.23   51.560  1494.04  248.410  1116.98   52.708  487.936   44.991  440.744   10.449 47.19199 46.18882 
1 1 1    1  -11   16 o  646.545   14.788  2418.46  109.419  2634.70  444.129  2404.48  112.899  616.628   63.860  644.422   15.308 -27.79358 65.66907 
1 1 1    1  -11   17 o  602.932   9.6039  2091.83   66.269  1973.38   94.419  2206.83   93.034  583.723   14.134  617.779   13.159 -34.05542 19.31095 
1 1 1    1  -11   18 f  228.219   2.6082  298.199   6.8122  282.196   11.142  307.753   8.6087  221.901   4.3874  231.812   3.2449 -9.910797 5.456976 
1 1 1    1  -11   19 o   60.434   6.2612   21.211   4.2677   48.445   8.7747   12.774   4.8842   91.265   8.4988   46.182   9.5561 45.08224 12.78862 
1 1 1    1  -11   20 o  102.858   2.4629   60.594   2.8993   27.039   12.860   62.391   2.9759   66.120   16.924  104.371   2.4914 -38.25039 17.10612 
1 1 1    1  -11   21 o   82.585   3.4403   39.113   3.2516   80.173   9.0446   33.018   3.4846  117.683   6.7436   75.740   4.0345 41.94239 7.858341 
1 1 1    1  -11   22 o   84.135   39.213  -6.8090   92.354   0.0000   0.0000  -6.8090   92.354  ?   ?    84.135   39.213 0.000000 39.21294 
1 1 1    1  -11   23 o  107.020   39.264   96.174   62.989   96.174   62.989   0.0000   0.0000  107.020   39.264  ?   ?  0.000000 39.26391 
1 1 1    1  -10    0 o  124.418   53.912   45.574  141.703   45.574  141.703   0.0000   0.0000  124.418   53.912  ?   ?  0.000000 53.91206 
1 1 1    1  -10    1 o  134.315   0.9499  103.240   1.4602  103.233   1.4608  112.236   52.214  134.311   0.9503  131.947   34.271 2.363785 34.28372 
1 1 1    1  -10    2 f  297.112   7.4724  507.122   25.408   0.0000   0.0000  507.122   25.408  ?   ?   297.112   7.4724 0.000000 7.472407 
1 1 1    1  -10    3 o  203.859   1.2425  237.833   2.8987  237.833   2.8987   0.0000   0.0000  203.859   1.2425  ?   ?  0.000000 1.242453 
1 1 1    1  -10    4 o  423.376   7.6810  1029.15   37.217  1029.15   37.217   0.0000   0.0000  423.376   7.6810  ?   ?  0.000000 7.681027 
1 1 1    1  -10    5 o  359.849   6.3098  742.442   25.986  742.442   25.986   0.0000   0.0000  359.849   6.3098  ?   ?  0.000000 6.309818 
1 1 1    1  -10    6 o  270.149   3.1335  417.790   9.6878  422.674   13.425  412.484   13.994  271.672   4.3180  268.365   4.5563 3.307068 6.277290 
1 1 1    1  -10    7 o  182.320   0.7875  190.215   1.6431  169.232   49.484  190.238   1.6440  167.865   26.648  182.331   0.7879 -14.46600 26.65960 
1 1 1    1  -10    8 o  278.946   4.9580  445.612   15.828  443.955   16.041  506.707   97.428  278.424   5.0341  292.078   29.553 -13.65414 29.97882 
1 1 1    1  -10    9 o  421.245   8.8365  1017.71   42.600  1014.10   43.690  1087.41  191.948  420.470   9.0792  424.544   39.977 -4.073364 40.99478 
1 1 1    1  -10   10 o  352.462   4.7123  711.304   19.008  727.440   27.045  695.550   26.722  356.332   6.6317  348.430   6.7012 7.902435 9.427959 
1 1 1    1  -10   12 o  286.995   3.3673  471.477   11.060  526.185   16.226  424.004   15.115  303.142   4.6770  272.114   4.8536 31.02789 6.740322 
1 1 1    1  -10   13 o   93.605   0.5823   50.139   0.6238   41.899   1.0166   55.114   0.7900   85.568   1.0381   98.140   0.7034 -12.57153 1.253987 
1 1 1    1  -10   14 o  446.480   9.2092  1144.30   47.057  1145.61   48.208  1117.65  216.577  446.703   9.4298  424.209   45.311 22.49399 46.28211 
1 1 1    1  -10   15 f  353.214   6.9681  715.333   28.168   0.0000   0.0000  715.333   28.168  ?   ?   353.214   6.9681 0.000000 6.968130 
1 1 1    1  -10   16 o  569.863   8.7151  1864.78   56.838  1741.51   79.364  1994.57   81.438  549.657   12.616  588.413   12.093 -38.75610 17.47634 
1 1 1    1  -10   17 o   71.010   2.4501   28.863   1.9911   35.472   9.9139   28.586   2.0325   77.637   11.506   70.667   2.5132 6.970345 11.77731 
1 1 1    1  -10   18 o  425.688   9.4965  1043.12   46.265   0.0000   0.0000  1043.12   46.265  ?   ?   425.688   9.4965 0.000000 9.496475 
1 1 1    1  -10   19 o  141.931   1.0246  115.282   1.6643  203.674   11.335  113.334   1.6826  188.426   5.2563  140.726   1.0447 47.69969 5.359125 
1 1 1    1  -10   20 o  167.087   7.6181  160.929   14.568  160.929   14.568   0.0000   0.0000  167.087   7.6181  ?   ?  0.000000 7.618138 
1 1 1    1  -10   21 o  115.591   37.367   97.489   56.352   97.489   56.352   0.0000   0.0000  115.591   37.367  ?   ?  0.000000 37.36655 
1 1 1    1  -10   22 o  100.425   44.471   58.832  101.197   0.0000   0.0000   58.832  101.197  ?   ?   100.425   44.471 0.000000 44.47110 
1 1 1    1  -10   23 o  107.468   2.1135   66.162   2.5995   81.371   57.094   66.131   2.6022  101.392   37.354  107.443   2.1162 -6.050789 37.41399 
1 1 1    1  -10   24 o  103.246   2.7625   61.135   3.2642   0.0000   0.0000   61.135   3.2642  ?   ?   103.246   2.7625 0.000000 2.762538 
1 1 1    1   -9    0 o   97.119   3.7332   54.037   4.1495   54.118   4.1635   42.170   50.599   97.191   3.7431   91.454   34.851 5.737061 35.05096 
1 1 1    1   -9    2 o  197.696   0.9146  223.661   2.0694  225.573   2.1099  175.322   10.609  198.539   0.9286  174.846   5.3020 23.69228 5.382682 
1 1 1    1   -9    4 f  307.910   5.1840  543.590   18.268  543.590   18.268   0.0000   0.0000  307.910   5.1840  ?   ?  0.000000 5.184030 
1 1 1    1   -9    5 o  361.903   6.6114  751.692   27.383  751.692   27.383   0.0000   0.0000  361.903   6.6114  ?   ?  0.000000 6.611433 
1 1 1    1   -9    6 o  360.396   4.9499  744.317   20.416  836.992   29.276  656.574   28.486  381.944   6.6975  338.191   7.3600 43.75366 9.951165 
1 1 1    1   -9    7 o  255.796   4.0258  374.715   11.785  373.652   11.909  425.187   82.080  255.431   4.0737  266.536   27.293 -11.10535 27.59547 
1 1 1    1   -9    8 o  223.222   1.9314  285.171   4.9341   0.0000   0.0000  285.171   4.9341  ?   ?   223.222   1.9314 0.000000 1.931407 
1 1 1    1   -9    9 o  382.481   5.3338  837.931   23.348  827.474   32.585  848.965   33.471  379.908   7.4944  384.800   7.6003 -4.891296 10.67385 
1 1 1    1   -9   10 o  269.578   3.8677  416.034   11.933  416.034   11.933   0.0000   0.0000  269.578   3.8677  ?   ?  0.000000 3.867737 
1 1 1    1   -9   13 o  251.457   2.5173  361.890   7.2444  341.189   10.021  384.554   10.485  244.136   3.5865  259.188   3.5348 -15.05220 5.035655 
1 1 1    1   -9   14 o  468.190   9.4839  1258.16   50.817  1263.52   52.144  1156.84  226.686  469.152   9.7116  432.060   46.581 37.09174 47.58222 
1 1 1    1   -9   15 o  158.022   0.8139  142.894   1.4719  100.810   59.340  142.919   1.4723  127.934   37.863  158.036   0.8140 -30.10211 37.87177 
1 1 1    1   -9   16 o  682.730   10.701  2680.43   83.614  2993.75  120.989  2393.97  115.685  719.973   14.684  643.395   15.711 76.57751 21.50436 
1 1 1    1   -9   17 o  529.792   8.2000  1611.45   49.719  1547.96   70.345  1674.83   70.281  518.315   11.859  539.282   11.387 -20.96692 16.44087 
1 1 1    1   -9   18 f  672.224   10.312  2601.94   79.336  2317.60  110.073  2909.34  114.451  632.131   15.215  708.914   14.107 -76.78253 20.74856 
1 1 1    1   -9   20 o   98.147   35.740   57.323   52.051   57.323   52.051   0.0000   0.0000   98.147   35.740  ?   ?  0.000000 35.74023 
1 1 1    1   -9   21 o  134.535   53.072  153.514  120.464   0.0000   0.0000  153.514  120.464  ?   ?   134.535   53.072 0.000000 53.07168 
1 1 1    1   -9   22 o   95.032   3.2006   51.785   3.4810   17.264   54.203   51.928   3.4882   76.979   33.350   95.163   3.2028 -18.18329 33.50323 
1 1 1    1   -9   23 o  167.383   1.7836  160.445   3.4167  192.654   78.363  160.384   3.4200  147.740   43.451  167.350   1.7856 -19.61066 43.48734 
1 1 1    1   -9   24 o  104.731   3.9074   63.045   4.6833   0.0000   0.0000   63.045   4.6833  ?   ?   104.731   3.9074 0.000000 3.907355 
1 1 1    1   -8    0 o  119.622   3.1846   81.935   4.3598   81.767   4.3706  115.857   62.065  119.499   3.1958  134.128   38.448 -14.62893 38.58047 
1 1 1    1   -8    1 o  142.335   1.1514  115.939   1.8756  115.901   1.8767  147.061   53.499  142.312   1.1523  153.333   31.540 -11.02148 31.56059 
1 1 1    1   -8    2 o  187.376   0.7956  200.915   1.7061  204.080   1.7533  144.421   7.4072  188.846   0.8112  158.787   4.0760 30.05865 4.155988 
1 1 1    1   -8    4 o  286.391   5.3340  470.192   17.483  450.371  111.461  470.692   17.702  266.911   37.525  286.537   5.3981 -19.62564 37.91125 
1 1 1    1   -8    5 o  216.107   1.8089  267.302   4.4738  267.320   4.4876  264.360   57.074  216.115   1.8144  209.611   24.239 6.503677 24.30688 
1 1 1    1   -8    6 o  197.509   0.4768  223.228   1.0778  223.668   1.4441  222.674   1.6192  197.702   0.6383  197.262   0.7172 0.4404449 0.9600995 
1 1 1    1   -8    7 o  147.326   0.3979  124.202   0.6709  123.284   0.9573  125.088   0.9405  146.779   0.5699  147.850   0.5558 -1.069962 0.7960353 
1 1 1    1   -8    8 o  148.521   0.3836  126.226   0.6520  123.484   0.9452  128.715   0.9005  146.899   0.5622  149.978   0.5247 -3.079071 0.7689781 
1 1 1    1   -8    9 o  304.717   3.8502  531.659   13.427  522.875   18.917  540.577   19.061  302.094   5.4717  307.168   5.4222 -5.074615 7.703215 
1 1 1    1   -8   10 o   94.402   0.4113   50.996   0.4444   57.854   0.7353   47.049   0.5578  100.550   0.6390   90.676   0.5375 9.874222 0.8349512 
1 1 1    1   -8   11 o  638.080   9.1839  2335.70   67.066  2826.75   98.801  1916.10   91.330  701.250   12.311  577.006   13.830 124.2437 18.51590 
1 1 1    1   -8   12 o  447.287   6.7966  1146.28   34.792  1075.94   48.547  1220.56   49.886  433.051   9.7954  461.279   9.4497 -28.22809 13.61059 
1 1 1    1   -8   13 o  417.038   43.752  1057.25  205.707   0.0000   0.0000  1057.25  205.707  ?   ?   417.038   43.752 0.000000 43.75161 
1 1 1    1   -8   15 o  152.668   0.7651  133.375   1.3368   80.046   4.4256  138.729   1.4023  118.250   3.2702  155.702   0.7869 -37.45183 3.363505 
1 1 1    1   -8   16 f  474.791   7.3664  1292.83   40.027  1160.43   55.947  1431.67   57.290  449.229   10.882  499.160   10.029 -49.93091 14.79844 
1 1 1    1   -8   17 o  244.161   3.5097  341.326   9.8071   0.0000   0.0000  341.326   9.8071  ?   ?   244.161   3.5097 0.000000 3.509688 
1 1 1    1   -8   18 o  259.422   4.5420  385.543   13.485  476.361   97.486  383.772   13.616  279.826   30.959  258.822   4.5967 21.00473 31.29872 
1 1 1    1   -8   21 o  181.337   2.1823  188.288   4.5290  150.858   71.706  188.438   4.5381  143.390   41.392  181.409   2.1858 -38.01830 41.44919 
1 1 1    1   -8   23 o  145.316   2.5839  121.031   4.2972  103.664   58.555  121.125   4.3088  112.710   38.150  145.371   2.5899 -32.66140 38.23761 
1 1 1    1   -8   24 o  111.108   4.6856   71.094   5.9581   9.9624   48.675   72.024   6.0033   68.661   30.599  111.832   4.6906 -43.17017 30.95664 
1 1 1    1   -8   25 o   51.186   12.120   16.355   6.9900   4.8738   47.094   16.614   7.0683   64.442   29.282   51.580   12.170 12.86196 31.71017 
1 1 1    1   -7    0 o  284.635   4.6998  464.049   15.310  465.184   15.520  422.966   93.393  284.979   4.7585  264.588   31.459 20.39124 31.81658 
1 1 1    1   -7    1 o   86.171   2.8651   42.505   2.8256   42.690   2.8346   13.824   35.321   86.358   2.8681   70.202   28.383 16.15647 28.52802 
1 1 1    1   -7    5 o  320.152   4.2979  587.074   15.747  603.665   22.196  570.261   22.345  324.500   5.9768  315.373   6.1909 9.127106 8.605179 
1 1 1    1   -7    6 o  231.398   2.5832  306.518   6.8409  306.518   6.8409   0.0000   0.0000  231.398   2.5832  ?   ?  0.000000 2.583188 
1 1 1    1   -7    7 o  208.694   1.1044  249.243   2.6378  241.898   3.6650  257.138   3.7996  205.588   1.5577  211.965   1.5663 -6.377396 2.208973 
1 1 1    1   -7    8 o  170.265   0.3905  165.891   0.7609  155.881   1.0429  177.286   1.1127  165.047   0.5521  176.015   0.5524 -10.96747 0.7809964 
1 1 1    1   -7    9 o  210.009   0.8718  252.383   2.0954   0.0000   0.0000  252.383   2.0954  ?   ?   210.009   0.8718 0.000000 0.8718310 
1 1 1    1   -7   10 o  114.205   0.3944   74.635   0.5156   83.589   0.8571   69.558   0.6454  120.861   0.6196  110.252   0.5115 10.60889 0.8034647 
1 1 1    1   -7   11 o  145.090   0.4743  120.461   0.7876  121.591   1.1828  119.561   1.0556  145.768   0.7090  144.547   0.6381 1.221786 0.9538964 
1 1 1    1   -7   12 o  553.468   13.061  1761.87   82.733  1761.87   82.733   0.0000   0.0000  553.468   13.061  ?   ?  0.000000 13.06130 
1 1 1    1   -7   13 o  284.874   4.5476  464.648   14.826  465.846   14.963  400.035  109.906  285.240   4.5836  256.647   38.615 28.59283 38.88591 
1 1 1    1   -7   14 o  277.672   4.6086  441.469   14.645   0.0000   0.0000  441.469   14.645  ?   ?   277.672   4.6086 0.000000 4.608616 
1 1 1    1   -7   15 o  206.126   1.5423  243.148   3.6383  207.610   10.233  248.291   3.8927  190.405   4.6958  208.294   1.6330 -17.88866 4.971631 
1 1 1    1   -7   17 o  177.947   0.8648  181.203   1.7611  154.495   64.090  181.223   1.7618  156.786   36.415  177.957   0.8650 -21.17148 36.42495 
1 1 1    1   -7   18 o  321.711   6.7341  593.662   24.794  743.949  150.604  589.475   25.137  345.481   38.759  320.561   6.8518 24.91965 39.35967 
1 1 1    1   -7   19 o  157.904   1.3422  142.693   2.4255   0.0000   0.0000  142.693   2.4255  ?   ?   157.904   1.3422 0.000000 1.342185 
1 1 1    1   -7   20 o   18.355   8.9706 -11.8095   6.2364   31.763   39.154 -12.9437   6.3171   80.906   30.698   18.021   8.8524 62.88520 31.94905 
1 1 1    1   -7   21 o   65.596   8.4936   25.244   6.2265   25.229   42.390   25.244   6.2948   77.706   31.208   65.577   8.5944 12.12936 32.36953 
1 1 1    1   -7   22 o  166.197   2.9655  158.308   5.6405  170.545   69.685  158.227   5.6591  149.559   39.954  166.154   2.9760 -16.59473 40.06457 
1 1 1    1   -7   24 o   31.521   13.028   2.2019   7.6446   30.262   45.363   1.3817   7.7555   74.708   31.370   30.866   12.966 43.84156 33.94418 
1 1 1    1   -6    0 o  111.928   28.970   76.305   37.397   0.0000   0.0000   76.305   37.397  ?   ?   111.928   28.970 0.000000 28.96993 
1 1 1    1   -6    1 o  191.560   26.846  218.464   57.239   0.0000   0.0000  218.464   57.239  ?   ?   191.560   26.846 0.000000 26.84624 
1 1 1    1   -6    2 o   12.288   6.1639 -11.0135   3.7584 -11.1994   3.8144  -4.8231   22.014   12.370   6.2056   48.019   21.021 -35.64853 21.91783 
1 1 1    1   -6    5 o   3.8725   1.9416  -1.0797   0.3709  -1.1878   0.3765   2.5081   2.1692   3.7821   1.9042   21.725   7.3428 -17.94275 7.585674 
1 1 1    1   -6    6 o   96.794   0.4340   53.613   0.4808   53.613   0.4808   0.0000   0.0000   96.794   0.4340  ?   ?  0.000000 0.4340078 
1 1 1    1   -6    7 o  382.923   5.2038  840.261   22.805  799.135   32.301  881.135   32.202  373.137   7.5640  391.872   7.1803 -18.73517 10.42930 
1 1 1    1   -6    8 o  258.096   2.6639  381.351   7.8687  403.601   11.406  361.146   10.869  265.460   3.7543  251.109   3.7822 14.35152 5.329174 
1 1 1    1   -6    9 o  177.772   0.4176  180.842   0.8497  178.291   1.2034  183.377   1.1998  176.513   0.5957  179.013   0.5856 -2.499878 0.8353660 
1 1 1    1   -6   10 o  316.763   6.1896  575.405   22.439  575.405   22.439   0.0000   0.0000  316.763   6.1896  ?   ?  0.000000 6.189628 
1 1 1    1   -6   11 o   55.587   0.9026   17.682   0.5742   7.6835   1.7818   18.841   0.6066   36.368   4.3684   57.380   0.9237 -21.01183 4.464999 
1 1 1    1   -6   12 o  205.821   1.1013  242.417   2.5943  211.548   4.1288  262.554   3.3347  192.262   1.8764  214.196   1.3604 -21.93372 2.317663 
1 1 1    1   -6   13 o  226.483   2.4147  293.573   6.2588  278.394   81.805  293.662   6.2772  214.382   34.514  226.518   2.4214 -12.13594 34.59869 
1 1 1    1   -6   14 o  281.973   36.488  479.303  114.986  479.303  114.986   0.0000   0.0000  281.973   36.488  ?   ?  0.000000 36.48759 
1 1 1    1   -6   15 o  309.445   5.6133  548.490   19.879   0.0000   0.0000  548.490   19.879  ?   ?   309.445   5.6133 0.000000 5.613267 
1 1 1    1   -6   16 o   63.754   1.8568   23.262   1.3548   74.549   40.223   23.204   1.3556  110.476   30.706   63.674   1.8602 46.80182 30.76273 
1 1 1    1   -6   17 o  280.287   5.7142  450.202   18.330  637.440  131.692  446.503   18.510  322.726   36.285  279.127   5.7943 43.59909 36.74447 
1 1 1    1   -6   18 o  127.716   2.0812   93.360   3.0420  109.402   59.271   93.317   3.0461  131.600   37.523  127.687   2.0845 3.912682 37.58067 
1 1 1    1   -6   19 o  249.165   4.8046  355.766   13.701  444.825  110.779  354.383   13.807  265.554   37.494  248.677   4.8513 16.87758 37.80615 
1 1 1    1   -6   20 o  111.630   5.1705   71.457   6.6056  132.428   67.587   70.869   6.6373  141.016   40.021  111.167   5.2170 29.84905 40.35913 
1 1 1    1   -6   22 o  116.877   4.6760   78.458   6.2547  121.196   66.210   78.073   6.2828  126.215   40.472  116.587   4.7087 9.627823 40.74519 
1 1 1    1   -6   23 o  126.134   4.2894   91.437   6.1919  119.091   66.376   91.194   6.2190  118.680   40.616  125.963   4.3140 -7.283234 40.84426 
1 1 1    1   -6   24 o  140.077   4.6734  113.024   7.4921   0.0000   0.0000  113.024   7.4921  ?   ?   140.077   4.6734 0.000000 4.673418 
1 1 1    1   -6   25 o   22.499   10.882 -12.8872   8.5517   10.155   54.971 -13.4587   8.6571   68.487   31.319   22.444   10.878 46.04322 33.15380 
1 1 1    1   -6   26 o   20.718   10.347 -25.2876   10.069   0.0000   0.0000 -25.2876   10.069  ?   ?    20.718   10.347 0.000000 10.34710 
1 1 1    1   -5    1 o   83.592   26.498   40.105   28.444   0.0000   0.0000   40.105   28.444  ?   ?    83.592   26.498 0.000000 26.49773 
1 1 1    1   -5    2 o  118.132   0.6507   79.857   0.8798   79.849   0.8801   89.968   31.486  118.127   0.6510  122.600   23.292 -4.473373 23.30083 
1 1 1    1   -5    5 o  397.524   8.1687  906.056   37.163  902.875   38.081  969.651  170.277  396.804   8.3857  401.828   37.459 -5.024170 38.38582 
1 1 1    1   -5    6 o  228.508   2.4276  298.855   6.3485  298.885   6.3832  296.157   60.948  228.519   2.4407  224.014   24.155 4.504761 24.27813 
1 1 1    1   -5    7 o  219.138   0.6673  274.797   1.6736  274.925   1.6744  131.673   55.945  219.189   0.6675  145.416   34.191 73.77283 34.19788 
1 1 1    1   -5    8 o  202.661   0.6311  235.027   1.4638  235.027   1.4638   0.0000   0.0000  202.661   0.6311  ?   ?  0.000000 0.6311332 
1 1 1    1   -5    9 o   37.718   0.8524   8.1410   0.3680   1.4613   0.6293   11.611   0.4536   15.662   3.5880   45.044   0.8799 -29.38267 3.694277 
1 1 1    1   -5   10 o  296.607   3.5547  503.840   12.066  432.304   16.581  584.373   17.593  274.607   5.2760  319.322   4.8140 -44.71475 7.142177 
1 1 1    1   -5   12 o  163.354   49.514  171.038  100.590   0.0000   0.0000  171.038  100.590  ?   ?   163.354   49.514 0.000000 49.51423 
1 1 1    1   -5   13 o  396.654   7.7446  902.102   35.157  897.854  179.886  902.271   35.848  383.349   41.673  396.675   7.8964 -13.32623 42.41476 
1 1 1    1   -5   14 o  230.652   2.7663  304.498   7.3021  279.818   83.734  304.687   7.3301  214.630   35.318  230.724   2.7760 -16.09369 35.42673 
1 1 1    1   -5   15 o  564.833   12.036  1833.86   77.806  1751.67  318.945  1839.06   80.230  528.228   53.497  565.556   12.396 -37.32800 54.91405 
1 1 1    1   -5   16 o  388.750   7.8816  866.765   35.066   0.0000   0.0000  866.765   35.066  ?   ?   388.750   7.8816 0.000000 7.881642 
1 1 1    1   -5   17 o  171.319   1.6986  167.971   3.3304  142.786   68.196  168.031   3.3344  150.168   39.245  171.349   1.7004 -21.18108 39.28150 
1 1 1    1   -5   18 o  154.480   1.0965  136.566   1.9385  192.283   75.708  136.529   1.9392  173.583   39.054  154.460   1.0970 19.12343 39.06976 
1 1 1    1   -5   19 o   99.357   4.2643   56.553   4.8489  130.935   70.148   56.196   4.8606  141.930   40.930   99.042   4.2881 42.88728 41.15442 
1 1 1    1   -5   20 o  147.319   3.9768  124.340   6.7049  120.795   81.866  124.364   6.7275  135.175   45.112  147.332   3.9899 -12.15742 45.28830 
1 1 1    1   -5   21 o  118.281   5.2365   80.293   7.0884   0.0000   0.0000   80.293   7.0884  ?   ?   118.281   5.2365 0.000000 5.236465 
1 1 1    1   -5   22 o   23.165   11.169 -13.3415   8.8393 -20.4042   69.069 -13.2240   8.9126   75.371   34.701   23.365   11.253 52.00641 36.47967 
1 1 1    1   -5   24 o  103.446   7.0196   62.448   8.2613   0.1699   59.916   63.654   8.3409   69.794   32.200  104.445   7.0187 -34.65120 32.95642 
1 1 1    1   -5   25 o   89.634   7.5619   47.291   7.6847   25.458   59.897   47.656   7.7488   73.438   33.231   89.970   7.5965 -16.53242 34.08858 
1 1 1    1   -5   26 o   70.920   8.2992   30.084   6.6087  112.431   66.552   29.264   6.6415   95.810   38.883   69.869   8.4796 25.94105 39.79647 
1 1 1    1   -4    1 o  284.739   35.887  484.830  114.349   0.0000   0.0000  484.830  114.349  ?   ?   284.739   35.887 0.000000 35.88742 
1 1 1    1   -4    3 o  509.494   10.924  1489.53   63.695  1487.10   65.630  1528.81  264.232  509.035   11.266  502.622   46.461 6.412506 47.80722 
1 1 1    1   -4    4 f  159.168   0.4893  144.971   0.8913  144.978   0.8916  134.747   33.817  159.172   0.4894  151.465   19.997 7.707001 20.00348 
1 1 1    1   -4    5 o  285.232   4.1240  465.747   13.462  468.147   13.665  386.659   78.430  285.965   4.1754  256.241   27.159 29.72430 27.47785 
1 1 1    1   -4    6 f  374.525   7.8579  804.061   33.681  798.750   34.300  947.242  178.096  373.271   8.0292  396.333   39.802 -23.06192 40.60369 
1 1 1    1   -4    7 o  392.822   7.7175  884.828   34.695  886.136   35.407  853.239  173.964  393.096   7.8702  373.306   41.417 19.79053 42.15822 
1 1 1    1   -4    9 o  103.987   0.6241   61.878   0.7427   38.166   30.873   61.892   0.7429   82.107   27.702  103.998   0.6242 -21.89148 27.70864 
1 1 1    1   -4   11 f  119.244   43.525   81.910   77.260   0.0000   0.0000   81.910   77.260  ?   ?   119.244   43.525 0.000000 43.52506 
1 1 1    1   -4   12 o  153.682   0.7876  135.154   1.3853  251.743   66.109  135.102   1.3856  203.890   29.162  153.653   0.7880 50.23656 29.17251 
1 1 1    1   -4   13 o  353.073   40.744  765.694  161.615  765.694  161.615   0.0000   0.0000  353.073   40.744  ?   ?  0.000000 40.74416 
1 1 1    1   -4   14 o  165.750   0.8763  157.213   1.6623  240.512   70.495  157.166   1.6627  199.510   31.953  165.726   0.8767 33.78426 31.96459 
1 1 1    1   -4   15 o   54.365   5.4500   17.098   3.3452   21.291   38.242   17.066   3.3581   76.527   29.992   54.309   5.4777 22.21803 30.48812 
1 1 1    1   -4   16 o  219.368   3.3588  275.482   8.4324  350.360   95.188  274.889   8.4657  239.713   35.794  219.132   3.3757 20.58064 35.95269 
1 1 1    1   -4   18 o  247.695   4.6829  351.481   13.275  423.779  116.150  350.524   13.363  258.887   40.532  247.355   4.7203 11.53204 40.80607 
1 1 1    1   -4   19 o  147.061   3.6575  123.858   6.1558  161.076   86.561  123.668   6.1714  155.543   45.645  146.948   3.6696 8.595062 45.79185 
1 1 1    1   -4   21 o  123.320   5.8805   87.339   8.2993   60.427   84.654   87.600   8.3395  108.688   43.942  123.503   5.9002 -14.81472 44.33677 
1 1 1    1   -4   22 o   54.146   14.059   17.939   8.7892   23.486   79.546   17.871   8.8434   91.062   39.909   54.044   14.136 37.01776 42.33837 
1 1 1    1   -4   23 o  159.754   5.1909  146.975   9.4906  133.854   86.290  147.136   9.5486  119.744   45.540  159.836   5.2199 -40.09203 45.83794 
1 1 1    1   -4   24 o  111.465   6.5938   72.337   8.3740   21.383   71.885   73.038   8.4314   78.015   35.726  112.002   6.6070 -33.98705 36.33211 
1 1 1    1   -4   25 o   94.853   8.8082   53.502   9.4525   49.324   69.548   53.581   9.5410   80.219   36.099   94.889   8.8894 -14.66965 37.17738 
1 1 1    1   -4   26 o   22.229   11.064 -25.6844   11.103 -69.0338   61.080 -24.2031   11.291   52.781   26.216   22.954   11.379 29.82610 28.57946 
1 1 1    1   -3    0 o  459.183   31.427  1240.45  164.158  1252.34  233.059  1228.75  231.261  454.794   45.383  450.396   45.488 4.397461 64.25578 
1 1 1    1   -3    1 o   48.422   1.0012   13.417   0.5548   13.414   0.5551   16.389   17.542   48.416   1.0018   57.935   20.797 -9.518333 20.82133 
1 1 1    1   -3    6 o  146.933   22.594  127.915   36.776  127.915   36.776   0.0000   0.0000  146.933   22.594  ?   ?  0.000000 22.59357 
1 1 1    1   -3    9 o  122.554   0.6562   85.948   0.9203   99.956   45.090   85.942   0.9205  126.660   31.289  122.550   0.6563 4.109985 31.29624 
1 1 1    1   -3   11 o  112.996   0.9445   73.068   1.2214   69.780   45.451   73.070   1.2218  106.132   33.480  112.998   0.9448 -6.866089 33.49339 
1 1 1    1   -3   12 o  134.075   0.8804  102.868   1.3508  161.521   58.456  102.837   1.3512  160.688   32.894  134.054   0.8807 26.63354 32.90597 
1 1 1    1   -3   13 o  504.934   51.558  1632.31  293.758  1632.31  293.758   0.0000   0.0000  504.934   51.558  ?   ?  0.000000 51.55758 
1 1 1    1   -3   14 o  173.130   0.9107  171.525   1.8044  189.671   70.417  171.513   1.8050  175.122   36.326  173.124   0.9110 1.997543 36.33746 
1 1 1    1   -3   15 o  267.617   38.506  437.263  114.537  437.263  114.537   0.0000   0.0000  267.617   38.506  ?   ?  0.000000 38.50553 
1 1 1    1   -3   17 o  290.356   5.2682  483.024   17.506  438.679  121.555  483.963   17.690  264.405   41.540  290.635   5.3186 -26.22968 41.87905 
1 1 1    1   -3   18 o  282.361   5.5069  456.970   17.796   0.0000   0.0000  456.970   17.796  ?   ?   282.361   5.5069 0.000000 5.506914 
1 1 1    1   -3   19 o  255.870   4.6025  375.144   13.478  301.918  114.691  376.169   13.572  210.997   48.510  256.218   4.6283 -45.22105 48.73028 
1 1 1    1   -3   20 o  279.586   47.238  533.095  145.764  533.095  145.764   0.0000   0.0000  279.586   47.238  ?   ?  0.000000 47.23811 
1 1 1    1   -3   21 o  172.953   4.2998  171.503   8.5110  185.469   99.652  171.401   8.5422  157.421   49.564  172.900   4.3169 -15.47891 49.75151 
1 1 1    1   -3   22 o   93.167   7.7122   50.475   8.1492   44.348   83.085   50.535   8.1887   97.949   41.844   93.216   7.7460 4.732445 42.55513 
1 1 1    1   -3   23 o   72.598   12.653   32.130   10.130   18.886   76.459   32.366   10.220   83.211   37.609   72.848   12.722 10.36292 39.70285 
1 1 1    1   -3   24 o   41.048   13.959   9.7685   7.8402   21.911   73.885   9.6303   7.8847   77.788   35.842   40.882   13.998 36.90620 38.47866 
1 1 1    1   -3   25 o   76.109   11.952   35.855   10.068 -46.7485   70.792   37.560   10.171   61.123   29.946   78.024   11.755 -16.90149 32.17037 
1 1 1    1   -3   26 f   92.702   8.8955   51.665   9.3216   14.168   77.908   52.210   9.3891   67.912   32.845   93.184   8.9128 -25.27181 34.03301 
1 1 1    1   -2    0 o  482.821   7.0004  1335.50   38.682  1369.39   54.961  1302.23   54.451  488.635   9.8281  476.485   9.9852 12.14932 14.01058 
1 1 1    1   -2    1 o  591.286   13.339  2008.91   90.267   0.0000   0.0000  2008.91   90.267  ?   ?   591.286   13.339 0.000000 13.33927 
1 1 1    1   -2    2 o  228.836   2.3776  299.690   6.2267  289.017   81.228  299.753   6.2451  219.647   33.363  228.860   2.3844 -9.212585 33.44779 
1 1 1    1   -2    3 o   99.436   0.3325   56.579   0.3783   0.0000   0.0000   56.579   0.3783  ?   ?    99.436   0.3325 0.000000 0.3324572 
1 1 1    1   -2    4 o  577.010   12.506  1911.94   82.587  1925.03  330.188  1911.07   85.298  561.070   52.013  576.809   12.921 -15.73871 53.59407 
1 1 1    1   -2    5 o  464.318   9.9000  1236.41   52.608  1311.11  226.176  1232.14   54.091  467.364   42.760  463.484   10.198 3.880432 43.95869 
1 1 1    1   -2    6 o  224.322   2.2730  287.982   5.8355  282.133   60.024  288.038   5.8633  219.215   24.336  224.344   2.2836 -5.128738 24.44304 
1 1 1    1   -2    7 o  160.862   0.6270  148.075   1.1544   0.0000   0.0000  148.075   1.1544  ?   ?   160.862   0.6270 0.000000 0.6270350 
1 1 1    1   -2    8 o   79.432   25.267   36.338   25.846   36.338   25.846   0.0000   0.0000   79.432   25.267  ?   ?  0.000000 25.26719 
1 1 1    1   -2   10 o   97.588   35.805   50.524   52.382   50.524   52.382   0.0000   0.0000   97.588   35.805  ?   ?  0.000000 35.80536 
1 1 1    1   -2   11 o  173.452   0.9729  172.171   1.9313  216.808   86.681  172.148   1.9318  179.839   42.745  173.441   0.9732 6.397415 42.75574 
1 1 1    1   -2   12 o  271.069   4.9547  421.121   15.371  540.420  130.879  419.452   15.478  290.667   40.439  270.528   4.9993 20.13956 40.74702 
1 1 1    1   -2   13 f  207.625   2.0923  246.727   4.9716  228.489   94.593  246.778   4.9784  187.866   44.653  207.646   2.0949 -19.78058 44.70220 
1 1 1    1   -2   14 o  153.835   1.0206  135.425   1.7968  121.432   74.632  135.433   1.7973  139.889   42.705  153.840   1.0209 -13.95085 42.71743 
1 1 1    1   -2   16 o  235.276   3.1491  316.871   8.4794  179.124  104.619  317.782   8.5074  167.357   50.444  235.613   3.1550 -68.25696 50.54290 
1 1 1    1   -2   17 o  165.294   2.7757  156.399   5.2508  149.722   95.309  156.419   5.2588  153.076   48.503  165.304   2.7798 -12.22864 48.58231 
1 1 1    1   -2   18 o  ?   ?  -32.2664   8.6932   54.219   78.392 -33.3432   8.7472  109.446   42.927  ?   ?  0.000000 42.92747 
1 1 1    1   -2   19 o  226.187   4.8578  293.217   12.575   0.0000   0.0000  293.217   12.575  ?   ?   226.187   4.8578 0.000000 4.857844 
1 1 1    1   -2   20 o  129.175   9.0743   96.594   13.330   86.880  106.719   96.748   13.435  125.367   49.794  129.267   9.1404 -3.899651 50.62619 
1 1 1    1   -2   21 o  137.770   6.6231  109.131   10.443   75.000  107.742  109.455   10.492  118.122   48.871  137.972   6.6447 -19.84962 49.32060 
1 1 1    1   -2   22 o  155.663   6.4098  139.592   11.419   13.253   95.458  141.426   11.502   93.371   42.129  156.682   6.4142 -63.31062 42.61437 
1 1 1    1   -2   23 o  113.419   10.699   76.347   13.724   8.1640   85.755   78.139   13.903   82.847   38.328  114.748   10.711 -31.90154 39.79599 
1 1 1    1   -2   24 o   28.933   12.434   0.1794   7.4149 -37.9100   73.113   0.5752   7.4533   65.541   31.727   29.386   12.543 36.15493 34.11660 
1 1 1    1   -2   25 o   33.588   13.377   4.4063   7.7213   76.809   71.590   3.5542   7.7666   84.065   37.307   32.695   13.278 51.36998 39.59896 
1 1 1    1   -2   26 o   71.679   36.801   5.8416  204.409   5.8416  204.409   0.0000   0.0000   71.679   36.801  ?   ?  0.000000 36.80082 
1 1 1    1   -1    0 o  340.266   4.7245  662.873   18.398  647.982   25.894  678.056   26.146  336.332   6.7272  344.053   6.6401 -7.721069 9.452292 
1 1 1    1   -1    1 o  352.497   5.0490  711.434   20.369  699.828   28.779  723.083   28.833  349.504   7.1948  355.269   7.0913 -5.765564 10.10212 
1 1 1    1   -1    2 o  811.376   17.953  3795.03  166.712  3701.09  627.144  3802.18  172.934  756.588   73.350  811.917   18.611 -55.32813 75.67411 
1 1 1    1   -1    3 o  101.791   0.3522   59.291   0.4103   37.751   16.050   59.305   0.4104   79.366   18.075  101.803   0.3523 -22.43736 18.07821 
1 1 1    1   -1    4 o  332.819   5.6758  634.313   21.619  653.806  116.366  633.617   22.002  333.062   30.880  332.631   5.7796 0.4313660 31.41581 
1 1 1    1   -1    7 o  236.877   2.9533  321.155   8.0063  311.897   67.321  321.288   8.0635  230.030   26.030  236.926   2.9738 -6.895691 26.19943 
1 1 1    1   -1    8 o  177.906   0.7468  181.117   1.5205  150.363   45.801  181.151   1.5214  158.366   26.185  177.923   0.7471 -19.55699 26.19610 
1 1 1    1   -1    9 o  227.645   35.786  319.321   90.156  319.321   90.156   0.0000   0.0000  227.645   35.786  ?   ?  0.000000 35.78586 
1 1 1    1   -1   10 o  186.008   30.033  213.089   61.756  213.089   61.756   0.0000   0.0000  186.008   30.033  ?   ?  0.000000 30.03338 
1 1 1    1   -1   11 o  281.584   32.970  495.880  104.237  495.880  104.237   0.0000   0.0000  281.584   32.970  ?   ?  0.000000 32.96967 
1 1 1    1   -1   12 o  216.857   49.917  324.501  121.319  324.501  121.319   0.0000   0.0000  216.857   49.917  ?   ?  0.000000 49.91737 
1 1 1    1   -1   13 o  213.058   52.638  306.274  127.600  306.274  127.600   0.0000   0.0000  213.058   52.638  ?   ?  0.000000 52.63754 
1 1 1    1   -1   15 o  274.397   54.933  491.468  166.491  491.468  166.491   0.0000   0.0000  274.397   54.933  ?   ?  0.000000 54.93328 
1 1 1    1   -1   16 o  317.098   5.9003  576.161   21.412  428.007  170.637  578.532   21.583  252.074   60.012  317.747   5.9352 -65.67236 60.30527 
1 1 1    1   -1   17 o  261.719   4.3877  392.317   13.142  155.387  146.900  394.229   13.195  160.315   59.750  262.355   4.3947 -102.0404 59.91174 
1 1 1    1   -1   18 o  139.711   5.2159  111.873   8.3399 -60.6204  119.581  112.716   8.3603   98.583   45.485  140.237   5.2091 -41.65371 45.78257 
1 1 1    1   -1   19 o  482.447   8.8296  1339.24   48.752  783.864  240.132  1363.12   49.789  319.218   67.822  486.696   8.9387 -167.4773 68.40880 
1 1 1    1   -1   20 o  159.160   7.1545  145.604   13.032   0.0000   0.0000  145.604   13.032  ?   ?   159.160   7.1545 0.000000 7.154478 
1 1 1    1   -1   21 o   98.255   9.7662   56.381   10.836  251.210  148.882   55.344   10.865  169.765   60.625   97.312   9.8937 72.45293 61.42669 
1 1 1    1   -1   22 o   85.184   12.281   43.405   11.627   14.305   81.292   44.013   11.748   88.266   39.425   85.778   12.320 2.488861 41.30512 
1 1 1    1   -1   23 o  125.512   7.8846   91.990   11.268   51.204   84.314   92.732   11.370   91.071   40.448  126.006   7.9249 -34.93427 41.21687 
1 1 1    1   -1   24 o   60.782   12.412   23.094   8.3419   29.768   76.412   23.013   8.3921   77.386   35.934   60.639   12.508 16.74623 38.04854 
1 1 1    1   -1   25 o   72.221   36.906 -78.3139  182.455 -78.3139  182.455   0.0000   0.0000   72.221   36.906  ?   ?  0.000000 36.90614 
1 1 1    1   -1   26 o   35.363   14.686   4.1828   9.7816 -25.7365   85.721   4.5775   9.8459   60.763   30.322   35.799   14.789 24.96473 33.73670 
1 1 1    1    0    1 o  319.203   3.7328  583.232   13.636  647.610   19.938  526.652   18.692  336.309   5.1803  303.273   5.3854 33.03677 7.472476 
1 1 1    1    0    2 o  166.442   0.3623  158.524   0.6901  162.757   1.0005  154.682   0.9531  168.649   0.5184  164.413   0.5065 4.236710 0.7247534 
1 1 1    1    0    3 o  965.531   15.480  5363.99  171.057  5278.13  241.647  5450.23  242.176  955.054   22.108  970.648   21.801 -15.59424 31.04912 
1 1 1    1    0    4 o  191.432   0.4167  209.699   0.9129  197.972   1.2163  224.829   1.3814  186.001   0.5714  198.217   0.6090 -12.21561 0.8350407 
1 1 1    1    0    5 o  259.552   2.9579  385.573   8.7863   0.0000   0.0000  385.573   8.7863  ?   ?   259.552   2.9579 0.000000 2.957899 
1 1 1    1    0    7 o  218.056   2.5162  272.129   6.2792  298.367   65.377  271.884   6.3084  224.985   25.861  217.958   2.5290 7.027084 25.98441 
1 1 1    1    0    8 o  164.436   0.8080  154.729   1.5205   0.0000   0.0000  154.729   1.5205  ?   ?   164.436   0.8080 0.000000 0.8079571 
1 1 1    1    0    9 o  134.024   1.1170  102.791   1.7133  106.906   45.611  102.785   1.7145  131.488   30.843  134.020   1.1178 -2.531601 30.86277 
1 1 1    1    0   10 o  119.178   3.6920   81.342   5.0357   85.167   56.858   81.312   5.0556  117.200   37.497  119.155   3.7073 -1.954987 37.68005 
1 1 1    1    0   11 o  183.310   3.5401  192.471   7.4268  175.604   57.693  192.755   7.4891  166.688   31.394  183.444   3.5672 -16.75629 31.59642 
1 1 1    1    0   12 o  210.688   36.406  284.481   84.609  284.481   84.609   0.0000   0.0000  210.688   36.406  ?   ?  0.000000 36.40622 
1 1 1    1    0   13 o  102.229   45.856 -24.5721  111.225 -24.5721  111.225   0.0000   0.0000  102.229   45.856  ?   ?  0.000000 45.85566 
1 1 1    1    0   14 o  428.443   53.490  1192.28  256.563  1192.28  256.563   0.0000   0.0000  428.443   53.490  ?   ?  0.000000 53.48969 
1 1 1    1    0   16 o  178.275   59.844  207.230  144.074  207.230  144.074   0.0000   0.0000  178.275   59.844  ?   ?  0.000000 59.84422 
1 1 1    1    0   17 o  111.630   50.862 -48.8521  143.322 -48.8521  143.322   0.0000   0.0000  111.630   50.862  ?   ?  0.000000 50.86155 
1 1 1    1    0   18 o  166.790   66.480  178.347  190.840  178.347  190.840   0.0000   0.0000  166.790   66.480  ?   ?  0.000000 66.47997 
1 1 1    1    0   19 o  254.805   6.0034  372.538   17.507  227.729  211.147  373.541   17.567  173.996   69.731  255.146   6.0161 -81.15059 69.98982 
1 1 1    1    0   20 o  154.818   9.0961  138.686   16.046   67.993  193.862  139.173   16.101  136.121   60.835  155.088   9.1115 -18.96645 61.51361 
1 1 1    1    0   21 o  134.050   7.3119  103.811   11.175   80.638  172.480  103.908   11.199  127.700   57.204  134.111   7.3239 -6.411446 57.67141 
1 1 1    1    0   22 o  145.532   6.8814  122.272   11.461 -16.8781   73.458  125.743   11.603   77.006   35.572  147.586   6.8697 -70.58051 36.22908 
1 1 1    1    0   23 o   33.669   15.422  -7.3775   13.405   6.6800   74.821  -7.8436   13.625   77.150   35.730   33.743   15.490 43.40781 38.94348 
1 1 1    1    0   24 o   77.209   38.333  -5.9058  130.036  -5.9058  130.036   0.0000   0.0000   77.209   38.333  ?   ?  0.000000 38.33317 
1 1 1    1    0   25 o   47.153   14.697   14.476   8.7874   75.270   92.075   13.917   8.8277   76.867   36.796   46.368   14.769 30.49880 39.64917 
1 1 1    1    0   26 o   19.755   9.7844 -17.4208   8.2796 -57.8828   69.026 -16.8302   8.3398   52.533   26.360   20.076   9.9209 32.45761 28.16499 
1 1 1    1    1    0 o  302.193   3.4593  522.703   11.964  559.168   17.292  489.220   16.570  312.515   4.8348  292.311   4.9531 20.20355 6.921552 
1 1 1    1    1    1 o  288.789   3.0324  477.333   10.022  487.177   14.283  467.784   14.066  291.721   4.2781  285.856   4.2997 5.865875 6.065478 
1 1 1    1    1    2 o  346.807   4.2501  688.534   16.869  664.476   23.634  713.515   24.084  340.621   6.0628  352.972   5.9619 -12.35031 8.503065 
1 1 1    1    1    3 o  325.106   4.1094  605.044   15.290  631.140   21.875  580.114   21.380  331.980   5.7574  318.273   5.8696 13.70749 8.221952 
1 1 1    1    1    4 o  450.821   6.5911  1164.17   34.007  1123.86   47.719  1205.78   48.475  442.712   9.4183  458.581   9.2364 -15.86847 13.19150 
1 1 1    1    1    5 o  375.102   7.5640  806.208   32.471   0.0000   0.0000  806.208   32.471  ?   ?   375.102   7.5640 0.000000 7.564029 
1 1 1    1    1    6 o  372.225   6.3987  793.619   27.258   0.0000   0.0000  793.619   27.258  ?   ?   372.225   6.3987 0.000000 6.398675 
1 1 1    1    1    7 o  133.368   0.5916  101.783   0.9030   79.205   1.2618  125.487   1.2929  117.649   0.9371  148.085   0.7629 -30.43643 1.208367 
1 1 1    1    1    8 o   79.478   1.3946   36.149   1.2685   51.916   31.015   36.122   1.2696   93.179   27.316   79.449   1.3963 13.73016 27.35177 
1 1 1    1    1    9 o  184.165   1.1901  194.094   2.5084  150.201   54.426  194.187   2.5111  155.952   31.577  184.210   1.1911 -28.25748 31.59982 
1 1 1    1    1   10 o  ?   ?  -28.9284   7.6947   21.635   51.735 -30.0723   7.7813   83.798   34.177  ?   ?  0.000000 34.17731 
1 1 1    1    1   11 o  169.058   4.3740  163.802   8.4628  111.915   71.142  164.547   8.5233  130.108   41.977  169.441   4.3954 -39.33255 42.20624 
1 1 1    1    1   12 o  270.284   5.3042  418.926   16.407  343.078  115.707  420.482   16.575  224.296   46.598  270.781   5.3485 -46.48535 46.90390 
1 1 1    1    1   13 o   67.257   20.277   26.743   16.902   90.512   70.646   22.871   17.408  122.492   41.902   63.544   20.783 58.94791 46.77270 
1 1 1    1    1   14 o  275.562   8.0404  435.804   25.357  250.347  102.344  447.933   26.173  196.272   46.310  279.355   8.1865 -83.08240 47.02810 
1 1 1    1    1   15 o  311.338   8.4878  556.337   30.243  263.503  135.290  571.740   31.028  198.277   56.744  315.607   8.5904 -117.3303 57.39039 
1 1 1    1    1   16 o  185.057   63.342  228.871  161.441  228.871  161.441   0.0000   0.0000  185.057   63.342  ?   ?  0.000000 63.34244 
1 1 1    1    1   17 o  246.022   60.744  429.111  170.009  429.111  170.009   0.0000   0.0000  246.022   60.744  ?   ?  0.000000 60.74429 
1 1 1    1    1   18 o  167.812   65.634  193.326  182.859  193.326  182.859   0.0000   0.0000  167.812   65.634  ?   ?  0.000000 65.63443 
1 1 1    1    1   19 o  130.404   59.816  -2.1617  202.643  -2.1617  202.643   0.0000   0.0000  130.404   59.816  ?   ?  0.000000 59.81565 
1 1 1    1    1   20 o  155.198   67.667  181.125  226.085  181.125  226.085   0.0000   0.0000  155.198   67.667  ?   ?  0.000000 67.66737 
1 1 1    1    1   21 o  132.853   7.9610  102.230   12.048   59.115  121.671  102.657   12.108  113.054   49.457  133.127   7.9839 -20.07302 50.09711 
1 1 1    1    1   22 o  103.645   47.967   49.565  134.488   49.565  134.488   0.0000   0.0000  103.645   47.967  ?   ?  0.000000 47.96664 
1 1 1    1    1   23 o   43.058   18.009   4.7672   14.858 -48.3219  116.196   5.6497   14.981   77.299   37.971   43.841   18.188 33.45803 42.10230 
1 1 1    1    1   24 o   38.521   14.402   7.8052   8.5482   23.051   82.001   7.6377   8.5950   72.622   34.754   38.359   14.422 34.26311 37.62741 
1 1 1    1    1   25 o   92.271   7.8219   50.879   8.1822   9.8500   74.740   51.376   8.2316   63.834   31.166   92.719   7.8307 -28.88521 32.13453 
1 1 1    1    1   26 o   90.953   6.9849   49.403   7.2151   6.3034   76.874   49.786   7.2471   58.504   29.117   91.304   6.9885 -32.80033 29.94402 
1 1 1    1    2    0 o  363.690   5.1314  757.341   21.358  744.971   29.774  770.455   30.655  360.601   7.2146  366.711   7.3044 -6.110352 10.26667 
1 1 1    1    2    1 o  359.543   5.6430  740.265   23.220   0.0000   0.0000  740.265   23.220  ?   ?   359.543   5.6430 0.000000 5.643013 
1 1 1    1    2    2 o  767.010   12.471  3378.56  109.472  3558.77  156.126  3204.27  153.540  785.878   17.359  745.516   17.996 40.36163 25.00344 
1 1 1    1    2    3 o  507.084   7.1936  1473.17   41.747  1466.26   58.984  1480.10   59.094  505.586   10.194  507.970   10.165 -2.384094 14.39593 
1 1 1    1    2    4 o  238.869   2.9276  326.569   8.0034  316.713   65.788  326.717   8.0633  232.232   25.155  238.922   2.9489 -6.690247 25.32708 
1 1 1    1    2    5 o  167.417   0.6459  160.389   1.2376  160.390   1.2381  158.520   42.499  167.418   0.6462  163.803   23.330 3.614777 23.33868 
1 1 1    1    2    6 o  399.961   7.4205  916.658   33.966   0.0000   0.0000  916.658   33.966  ?   ?   399.961   7.4205 0.000000 7.420529 
1 1 1    1    2    7 o  249.768   3.2728  357.089   9.3552   0.0000   0.0000  357.089   9.3552  ?   ?   249.768   3.2728 0.000000 3.272783 
1 1 1    1    2    8 o  147.151   0.7073  123.909   1.1912   92.602   1.7306  152.098   1.6421  127.208   1.1887  163.031   0.8801 -35.82336 1.479043 
1 1 1    1    2    9 o   91.006   4.5918   47.564   4.7670   24.051   43.356   47.852   4.7961   80.517   31.815   91.281   4.6059 -10.76368 32.14643 
1 1 1    1    2   10 o  155.294   3.3285  138.108   5.9156   97.735   54.003  138.598   5.9514  123.448   36.003  155.569   3.3427 -32.12096 36.15802 
1 1 1    1    2   11 o  124.282   4.5052   88.541   6.4080   61.374   60.902   88.845   6.4438  103.960   38.526  124.494   4.5227 -20.53413 38.79076 
1 1 1    1    2   12 o  258.775   5.2768  384.005   15.628  339.463  105.384  385.006   15.802  226.222   42.259  259.107   5.3290 -32.88545 42.59329 
1 1 1    1    2   13 o  196.133   7.8099  220.892   17.531  236.910   92.230  220.291   17.856  190.367   43.309  195.853   7.9663 -5.485611 44.03584 
1 1 1    1    2   14 o  109.223   18.342   71.145   22.115   43.641  136.637   71.885   22.411  128.246   54.178  109.767   18.497 18.47927 57.24865 
1 1 1    1    2   15 o  246.937   48.623  394.838  132.520  394.838  132.520   0.0000   0.0000  246.937   48.623  ?   ?  0.000000 48.62252 
1 1 1    1    2   16 o  285.007   57.660  550.567  181.613  550.567  181.613   0.0000   0.0000  285.007   57.660  ?   ?  0.000000 57.65963 
1 1 1    1    2   17 o  304.638   13.022  536.443   45.401  214.215  179.167  558.554   46.933  175.890   65.902  310.811   13.194 -134.9218 67.20969 
1 1 1    1    2   18 o  329.275   13.785  629.206   51.948  146.516  194.117  666.442   53.915  156.174   65.186  338.837   13.903 -182.6634 66.65233 
1 1 1    1    2   19 o  258.779   16.668  394.337   49.102  143.917  220.357  407.420   50.368  152.975   66.749  262.985   16.823 -110.0100 68.83595 
1 1 1    1    2   20 o   78.943   23.108   38.703   22.210  127.857  176.405   37.267   22.388  139.090   60.211   77.657   23.319 61.43269 64.56892 
1 1 1    1    2   21 o  153.612   12.439  139.085   21.681  166.125  126.255  138.264   22.008  137.618   54.318  153.070   12.677 -15.45193 55.77785 
1 1 1    1    2   22 o   46.330   17.570   10.294   12.821   79.133  125.678   9.5699   12.889  104.104   47.508   45.692   17.547 58.41214 50.64505 
1 1 1    1    2   24 o   72.789   9.7526   32.326   7.9200 -11.4218   75.329   32.815   7.9642   63.852   31.199   73.356   9.7263 -9.504021 32.68036 
1 1 1    1    2   25 o   39.313   14.515   9.1245   8.6292   30.010   75.102   8.8451   8.6867   64.010   31.249   39.012   14.532 24.99729 34.46298 
1 1 1    1    2   26 o   56.222   12.518   21.200   7.8474   15.854   75.857   21.257   7.8897   56.659   28.312   56.268   12.569 0.3908081 30.97690 
1 1 1    1    3    0 o  517.398   8.1015  1534.16   47.972  1487.78   67.592  1581.23   68.097  509.116   11.601  524.898   11.336 -15.78241 16.21958 
1 1 1    1    3    1 o  631.998   9.4411  2290.30   68.287  2236.26   96.016  2345.61   97.139  623.838   13.448  638.941   13.284 -15.10297 18.90319 
1 1 1    1    3    2 o  417.006   8.2321  996.643   39.287  942.832  171.145  999.636   40.365  397.598   38.077  417.614   8.4456 -20.01593 39.00274 
1 1 1    1    3    3 o   53.350   0.7330   16.287   0.4476   9.8241   0.6217   23.239   0.6448   41.434   1.3111   63.727   0.8841 -22.29348 1.581333 
1 1 1    1    3    4 o  614.846   9.4522  2167.83   66.511  2114.95   93.707  2221.52   94.420  606.631   13.497  621.772   13.269 -15.14124 18.92728 
1 1 1    1    3    5 o  270.312   3.3017  418.231   10.214  405.010   14.384  431.680   14.507  265.967   4.7255  274.588   4.6164 -8.620850 6.606138 
1 1 1    1    3    6 o   59.652   0.9680   20.362   0.6609   10.935   2.5354   21.050   0.6845   43.387   5.2104   60.650   0.9862 -17.26359 5.302918 
1 1 1    1    3    7 o  320.388   5.5711  587.976   20.428   0.0000   0.0000  587.976   20.428  ?   ?   320.388   5.5711 0.000000 5.571136 
1 1 1    1    3    8 o  121.962   0.8479   85.120   1.1835   46.159   1.8811  110.644   1.5225   89.808   1.8302  139.050   0.9568 -49.24191 2.065155 
1 1 1    1    3    9 o   88.607   4.9518   45.132   5.0014   28.984   8.6747   53.173   6.1212   70.057   11.196   96.146   5.5870 -26.08884 12.51297 
1 1 1    1    3   10 o   25.358   11.615  -5.2837   7.6025   15.136   54.107  -5.6950   7.6787   81.817   34.303   25.231   11.599 56.58540 36.21079 
1 1 1    1    3   11 o  195.529   3.3700  218.995   7.5413  142.139   72.915  219.826   7.5819  144.169   41.774  195.899   3.3818 -51.73018 41.91115 
1 1 1    1    3   12 o   32.046   14.296  -4.1859   10.655   56.746   67.200  -5.7574   10.792  104.933   40.121   31.241   14.124 73.69122 42.53433 
1 1 1    1    3   13 f   70.535   15.902   29.993   12.530   68.292   71.379   28.775   12.728  112.678   41.718   69.039   16.359 43.63910 44.81102 
1 1 1    1    3   14 o  228.768   8.4558  300.504   22.138  271.107  161.205  301.069   22.350  197.113   63.146  228.976   8.5289 -31.86237 63.71913 
1 1 1    1    3   15 o  201.980   12.164  235.887   27.987  164.645  200.448  237.304   28.264  171.090   68.152  202.573   12.249 -31.48303 69.24419 
1 1 1    1    3   16 o   42.834   20.891 -59.4371   33.332   12.504  140.796 -63.7085   34.307  121.837   53.253   42.919   20.989 78.91731 57.23997 
1 1 1    1    3   17 o  152.404   23.856  140.845   40.244 -126.9230  158.755  159.234   41.603  103.884   49.331  162.535   23.008 -58.65107 54.43262 
1 1 1    1    3   18 o   82.169   32.334   28.652   44.611   85.035  204.268   25.829   45.715  143.768   63.447   81.407   32.509 62.36109 71.29086 
1 1 1    1    3   19 o  117.486   29.923   89.215   40.344  375.142  260.137   82.168   40.838  188.884   76.792  112.579   30.803 76.30457 82.73980 
1 1 1    1    3   20 o  122.862   16.911   91.007   23.148  120.533  185.140   90.538   23.331  134.856   59.913  122.464   17.115 12.39185 62.30983 
1 1 1    1    3   21 o   51.104   20.972   7.5903   19.633   65.531  161.957   6.7262   19.779  113.849   52.671   50.667   20.949 63.18181 56.68395 
1 1 1    1    3   22 o   77.998   35.798   9.8061   72.728   9.8061   72.728   0.0000   0.0000   77.998   35.798  ?   ?  0.000000 35.79822 
1 1 1    1    3   23 o  137.292   9.5734  112.609   14.948  116.809   75.515  112.438   15.250   97.326   40.643  137.059   9.7864 -39.73290 41.80498 
1 1 1    1    3   24 o   71.398   35.936   59.460  133.456   59.460  133.456   0.0000   0.0000   71.398   35.936  ?   ?  0.000000 35.93629 
1 1 1    1    3   25 o   21.876   10.727 -15.5516   9.1488   25.039   77.998 -16.1179   9.2124   60.397   29.935   21.773   10.695 38.62453 31.78812 
1 1 1    1    3   26 o   47.781   14.576   16.451   8.6969 -27.2790   86.412   16.898   8.7413   51.129   26.065   48.403   14.579 2.726074 29.86511 
1 1 1    1    4    0 o  256.299   3.4763  375.995   10.197  341.474   70.974  376.723   10.304  241.055   26.146  256.546   3.5094 -15.49074 26.38016 
1 1 1    1    4    1 o  622.377   9.5143  2221.19   67.768  2160.83   95.362  2282.76   96.323  613.196   13.589  630.305   13.353 -17.10974 19.05144 
1 1 1    1    4    2 o  167.321   0.6331  160.204   1.2123  160.250   1.2130  120.986   35.534  167.345   0.6334  142.894   22.470 24.45078 22.47931 
1 1 1    1    4    3 o  247.956   2.3964  351.866   6.8003  337.804   9.4169  367.192   9.8307  242.934   3.3870  253.281   3.3914 -10.34689 4.793107 
1 1 1    1    4    4 o  149.825   0.4299  128.451   0.7371  120.966   1.0322  136.242   1.0531  145.394   0.6203  154.301   0.5964 -8.907318 0.8604780 
1 1 1    1    4    5 o  495.342   7.6038  1406.19   43.105  1301.03   60.253  1516.44   61.693  476.052   11.059  514.038   10.487 -37.98566 15.24074 
1 1 1    1    4    6 o  115.991   0.5825   76.988   0.7732   79.475   1.5070   76.100   0.9008  117.848   1.1174  115.320   0.6825 2.527840 1.309354 
1 1 1    1    4    7 o  117.563   0.7046   79.089   0.9480   67.646   1.7972   83.501   1.1158  108.722   1.4444  120.797   0.8071 -12.07468 1.654605 
1 1 1    1    4    8 o  212.745   2.5020  259.076   6.0919  243.528   65.872  259.211   6.1181  199.971   29.684  212.800   2.5122 -12.82933 29.79008 
1 1 1    1    4    9 o  259.210   5.1713  385.195   15.341  386.376   15.454  305.475  126.975  259.604   5.2015  207.712   53.185 51.89192 53.43827 
1 1 1    1    4   10 o   28.912   12.401  -0.3596   7.3509   35.615   59.357  -0.9199   7.4079   91.997   36.935   28.497   12.337 63.49988 38.94136 
1 1 1    1    4   11 o  189.719   3.8248  206.231   8.3046  171.306   88.510  206.541   8.3414  155.967   46.261  189.861   3.8389 -33.89352 46.41984 
1 1 1    1    4   12 o  170.845   5.4686  167.361   10.693  143.973   81.461  167.771   10.786  147.061   44.554  171.051   5.5097 -23.99049 44.89377 
1 1 1    1    4   13 o  331.745   5.8789  630.966   22.320  356.981  115.401  641.614   22.750  234.349   44.658  334.526   5.9423 -100.1770 45.05190 
1 1 1    1    4   14 o  503.294   10.799  1457.77   62.204  1253.75  281.957  1468.20   63.776  431.166   58.663  505.029   11.034 -73.86365 59.69180 
1 1 1    1    4   15 o  382.882   70.420  1059.13  297.203  1059.13  297.203   0.0000   0.0000  382.882   70.420  ?   ?  0.000000 70.41998 
1 1 1    1    4   16 o  231.861   10.832  309.766   28.744  188.082  244.592  311.470   28.944  175.875   73.270  232.491   10.878 -56.61610 74.07353 
1 1 1    1    4   17 o  365.625   10.618  771.467   44.428   0.0000   0.0000  771.467   44.428  ?   ?   365.625   10.618 0.000000 10.61752 
1 1 1    1    4   18 o  132.049   24.584  108.198   35.786 -73.0113  188.439  114.978   36.449  115.657   54.569  136.356   24.245 -20.69975 59.71256 
1 1 1    1    4   19 o  139.721   16.395  116.553   25.718  -6.4494  201.836  118.583   25.929  122.299   57.316  140.950   16.380 -18.65108 59.61032 
1 1 1    1    4   20 o   29.573   14.867 -65.6454   22.493   28.354  170.273 -67.3148   22.692  114.896   53.448   29.519   14.853 85.37730 55.47326 
1 1 1    1    4   21 o   82.483   39.405 -43.5237  104.462 -43.5237  104.462   0.0000   0.0000   82.483   39.405  ?   ?  0.000000 39.40500 
1 1 1    1    4   22 o  113.478   11.381   77.527   14.581   37.955   73.021   79.171   14.881   81.693   36.854  114.627   11.498 -32.93393 38.60652 
1 1 1    1    4   23 o   81.395   17.385   44.879   15.702   46.595   71.851   44.792   16.091   74.214   34.588   80.981   17.844 -6.767159 38.91998 
1 1 1    1    4   24 o   34.131   16.307 -14.7053   17.898 -17.1812   70.346 -14.5339   18.507   56.942   28.258   34.819   16.621 22.12306 32.78370 
1 1 1    1    4   25 o   70.215   23.159   45.456   21.598   21.787   82.410   47.201   22.380   56.849   28.563   70.957   23.583 -14.10851 37.04044 
1 1 1    1    4   26 f   65.440   21.925   42.255   19.337   27.202  103.460   42.800   19.684   51.278   26.318   65.515   22.120 -14.23715 34.37880 
1 1 1    1    5    0 o  581.551   9.2423  1939.08   61.513  2007.29   87.302  1871.83   86.686  591.140   12.904  570.783   13.270 20.35718 18.51004 
1 1 1    1    5    1 o  521.756   7.5726  1559.86   45.218  1568.25   63.953  1551.48   63.943  522.808   10.689  519.998   10.745 2.809998 15.15564 
1 1 1    1    5    2 o  877.136   13.562  4422.05  136.144  4382.56  192.312  4461.73  192.762  871.245   19.287  879.131   19.159 -7.885986 27.18562 
1 1 1    1    5    3 o  773.327   11.604  3433.74  102.698  3176.04  143.323  3705.68  147.228  742.343   16.870  802.130   16.038 -59.78680 23.27683 
1 1 1    1    5    4 f  290.878   3.7112  484.341   12.354  445.007   17.118  527.109   17.849  278.760   5.3656  303.397   5.1405 -24.63681 7.430590 
1 1 1    1    5    5 o  116.968   0.5356   78.290   0.7170   76.953   1.1567   79.124   0.9136  115.964   0.8716  117.589   0.6789 -1.625008 1.104780 
1 1 1    1    5    6 f  357.059   6.9335  730.878   28.333   0.0000   0.0000  730.878   28.333  ?   ?   357.059   6.9335 0.000000 6.933460 
1 1 1    1    5    7 o  486.188   10.734  1360.09   59.726  1508.52  260.000  1351.82   61.367  486.474   47.298  484.625   11.064 1.849609 48.57479 
1 1 1    1    5    8 o  172.421   4.5237  170.343   8.9265  170.584   8.9656  142.847   95.741  172.543   4.5403  147.046   48.772 25.49695 48.98272 
1 1 1    1    5    9 o  239.760   3.2227  329.232   8.8428  298.003   14.863  346.344   11.002  227.892   5.6987  245.860   3.9100 -17.96815 6.911099 
1 1 1    1    5   10 o  179.777   2.8239  185.084   5.8101  258.517   16.023  173.966   6.2344  212.109   6.6006  174.279   3.1257 37.82957 7.303335 
1 1 1    1    5   11 f   73.375   8.8472   31.444   7.2795   60.259   67.041   31.101   7.3228  105.673   40.152   72.947   8.9597 32.72560 41.13923 
1 1 1    1    5   12 o  153.196   6.2236  134.625   10.911   58.734   79.301  136.090   11.016  110.741   43.248  154.026   6.2495 -43.28448 43.69692 
1 1 1    1    5   13 o  382.982   7.8941  842.136   34.600  650.874  191.160  848.615   35.181  309.368   56.055  384.435   7.9964 -75.06683 56.62253 
1 1 1    1    5   15 o  204.763   9.0402  241.005   21.185  409.588  216.231  239.371   21.287  230.150   73.070  204.060   9.1152 26.08961 73.63660 
1 1 1    1    5   16 o   80.475   23.580   39.261   23.116  133.909  215.837   38.162   23.250  158.661   67.603   79.518   23.738 79.14278 71.64999 
1 1 1    1    5   18 o  110.141   24.313   76.249   29.827  180.694  355.495   75.509   29.932  159.595   75.193  109.536   24.492 50.05943 79.08157 
1 1 1    1    5   19 o   97.605   18.957   58.789   20.413   67.947  189.101   58.681   20.532  126.295   57.876   97.468   19.090 28.82668 60.94300 
1 1 1    1    5   20 o  117.613   58.252 -38.4336  293.422 -38.4336  293.422   0.0000   0.0000  117.613   58.252  ?   ?  0.000000 58.25167 
1 1 1    1    5   21 o   27.435   13.408 -24.4893   13.928   2.0597   74.761 -25.4438   14.176   77.936   35.961   27.504   13.459 50.43165 38.39703 
1 1 1    1    5   22 o   45.207   18.357   8.4131   14.842   2.8272   73.402   8.6512   15.155   70.485   33.492   45.662   18.546 24.82292 38.28429 
1 1 1    1    5   23 o  153.671   9.2099  142.569   16.123 -35.1948   72.838  151.727   16.533   57.967   28.764  158.599   9.1473 -100.6321 30.18394 
1 1 1    1    5   24 o   46.698   19.730   12.634   18.123 -26.5714   72.443   15.251   18.718   53.449   26.845   48.618   20.263 4.830753 33.63401 
1 1 1    1    5   25 o   38.791   18.197  -2.1111   20.426 -22.2108   79.535  -0.6918   21.135   49.972   25.431   39.754   18.604 10.21811 31.50949 
1 1 1    1    5   26 o   39.569   18.775   3.2664   22.905 -32.2664   83.537   6.1550   23.818   44.643   22.944   40.817   19.302 3.826111 29.98293 
1 1 1    1    6    0 o  227.601   1.6481  296.446   4.2930  313.365   6.3763  282.417   5.8061  233.997   2.3810  222.143   2.2838 11.85406 3.299208 
1 1 1    1    6    1 o   53.737   0.8689   16.524   0.5343   14.361   0.7511   18.742   0.7604   50.095   1.3100   57.229   1.1610 -7.133892 1.750447 
1 1 1    1    6    2 o  557.769   8.5745  1783.74   54.735  1769.15   77.151  1798.53   77.665  554.935   12.148  559.527   12.128 -4.591980 17.16601 
1 1 1    1    6    3 o  175.807   0.4892  176.865   0.9842  163.744   1.3276  192.873   1.4665  169.159   0.6858  183.590   0.6980 -14.43036 0.9784814 
1 1 1    1    6    4 o  204.968   1.0066  240.411   2.3612  221.165   2.9079  277.666   4.0456  196.590   1.2924  220.272   1.6048 -23.68137 2.060560 
1 1 1    1    6    5 o  108.117   0.6263   66.890   0.7750   57.451   1.2978   72.122   0.9662  100.196   1.1318  112.265   0.7520 -12.06834 1.358839 
1 1 1    1    6    6 o  205.882   1.4862  242.578   3.5019  248.404   7.2627  240.814   3.9972  208.304   3.0465  205.128   1.7027 3.175385 3.490057 
1 1 1    1    6    7 o  243.845   2.9016  340.432   8.0974  338.474   13.609  341.505   10.075  243.022   4.8932  244.194   3.6049 -1.171219 6.077775 
1 1 1    1    6    8 o  247.787   3.0223  351.602   8.5707  283.142   13.514  397.662   11.085  222.185   5.3148  263.470   3.6763 -41.28551 6.462327 
1 1 1    1    6    9 o   78.865   4.4327   35.770   3.9846   99.827   12.563   28.606   4.2016  131.371   8.3999   70.416   5.2514 60.95540 9.906323 
1 1 1    1    6   10 o   85.482   4.7280   42.024   4.6075   70.529   15.874   39.402   4.8147  109.483   12.918   82.727   5.1105 26.75601 13.89176 
1 1 1    1    6   11 o  147.523   4.2214  124.688   7.1272   71.456   68.991  125.262   7.1655  112.112   41.098  147.862   4.2344 -35.74926 41.31587 
1 1 1    1    6   12 o  271.902   5.1745  423.721   16.102  297.009  108.754  426.561   16.281  211.707   46.185  272.809   5.2147 -61.10161 46.47863 
1 1 1    1    6   14 o  167.337   9.2494  161.462   17.645  276.020  205.355  160.610   17.710  195.060   70.996  166.885   9.3098 28.17551 71.60406 
1 1 1    1    6   15 o  207.569   9.0885  247.826   21.590  375.793  252.064  246.880   21.670  212.635   78.462  207.167   9.1398 5.468613 78.99243 
1 1 1    1    6   16 o  225.124   9.5440  292.126   24.589  487.392  287.208  290.684   24.680  220.565   83.273  224.557   9.6033 -3.992249 83.82541 
1 1 1    1    6   17 o  162.463   13.022  154.503   24.008  -4.5360  329.634  155.352   24.072  144.812   69.401  162.911   13.020 -18.09860 70.61130 
1 1 1    1    6   18 o   84.759   25.889   45.131   27.423 -146.9713  324.483   46.513   27.522  127.108   62.636   85.893   25.869 41.21531 67.76779 
1 1 1    1    6   20 o   84.956   20.398   46.508   19.582   40.078  110.735   46.715   19.896   98.069   44.692   85.053   20.647 13.01551 49.23108 
1 1 1    1    6   21 o  ?   ?  -68.0706   16.127 -57.4245   68.195 -68.7013   16.598   61.711   30.050  ?   ?  0.000000 30.05019 
1 1 1    1    6   22 o   25.887   12.936 -37.8262   15.843   51.106   77.630 -41.6911   16.184   75.324   35.379   25.492   12.787 49.83239 37.61911 
1 1 1    1    6   23 o   35.670   16.631  -7.0601   16.639   17.996   84.871  -8.0617   16.969   61.646   30.667   35.576   16.656 26.06926 34.89779 
1 1 1    1    6   24 o   39.664   18.398  -0.6578   19.951   56.370   85.304  -3.9576   20.520   58.105   29.176   38.755   18.199 19.35033 34.38657 
1 1 1    1    6   25 o   45.421   19.983   16.403   20.114   65.786   85.658   13.522   20.692   52.069   26.487   44.057   19.769 8.012074 33.05141 
1 1 1    1    7    0 o  336.224   4.3476  647.260   16.729  617.713   23.390  678.206   23.937  328.360   6.2241  344.072   6.0788 -15.71210 8.700063 
1 1 1    1    7    1 o  313.567   3.8099  562.897   13.672  572.207   19.474  553.849   19.200  316.076   5.3836  310.964   5.3949 5.112244 7.621549 
1 1 1    1    7    2 o  246.437   1.9964  347.569   5.6306  346.858   7.8963  348.304   8.0311  246.169   2.8028  246.680   2.8448 -0.5115814 3.993527 
1 1 1    1    7    3 o  239.228   2.1746  327.546   5.9536  288.546   7.8803  379.414   9.0877  224.514   3.0669  257.450   3.0843 -32.93538 4.349598 
1 1 1    1    7    4 o  373.496   7.2288  800.117   30.900  775.109  143.728  801.328   31.639  356.551   35.703  373.758   7.3967 -17.20743 36.46067 
1 1 1    1    7    5 o  323.279   5.9509  599.176   22.017  600.524   22.397  560.410  120.085  323.633   6.0469  301.204   35.519 22.42877 36.03017 
1 1 1    1    7    6 o   85.457   1.2389   41.794   1.2117   44.105   7.8521   41.737   1.2264   87.252   7.9508   85.399   1.2548 1.852242 8.049199 
1 1 1    1    7    7 o  144.014   1.0447  118.691   1.7219   65.030   10.045  120.315   1.7477  105.973   8.3503  144.996   1.0532 -39.02345 8.416411 
1 1 1    1    7    8 o  166.189   1.0160  158.059   1.9324   84.784   10.841  160.463   1.9639  121.111   7.8638  167.449   1.0248 -46.33799 7.930271 
1 1 1    1    7    9 o   46.713   10.537   13.109   5.4989   44.282   13.912   7.3373   5.9863   85.985   14.664   36.567   12.199 49.41762 19.07431 
1 1 1    1    7   10 o   32.012   12.640   3.3134   6.8392   57.778   24.168  -1.4279   7.1307   96.872   22.266   27.489   12.001 69.38256 25.29372 
1 1 1    1    7   11 o  100.745   6.9354   58.527   7.9477 -18.9395   60.135   59.904   8.0180   75.225   33.732  101.931   6.9141 -26.70659 34.43311 
1 1 1    1    7   12 o  224.151   6.0837  288.103   15.607   0.0000   0.0000  288.103   15.607  ?   ?   224.151   6.0837 0.000000 6.083709 
1 1 1    1    7   13 o  262.811   6.3839  396.114   19.201  324.972  157.839  397.183   19.345  213.138   61.377  263.161   6.4231 -50.02315 61.71207 
1 1 1    1    7   14 o   32.876   16.007 -34.0846   19.339 -54.9939  164.650 -33.7921   19.474  116.839   53.713   33.139   16.119 83.70033 56.07925 
1 1 1    1    7   15 o  260.336   7.7702  389.582   23.151  367.785  211.134  389.848   23.291  208.435   72.381  260.418   7.8149 -51.98235 72.80212 
1 1 1    1    7   16 o  129.436   14.512   98.906   21.127 -102.4828  269.753  100.149   21.193  129.912   62.398  130.269   14.459 -0.3565216 64.05089 
1 1 1    1    7   17 o  164.939   13.031  159.632   24.397  440.224  393.573  158.549   24.444  177.367   82.075  164.352   13.105 13.01527 83.11430 
1 1 1    1    7   18 o  204.499   8.6726  241.874   20.297   0.0000   0.0000  241.874   20.297  ?   ?   204.499   8.6726 0.000000 8.672635 
1 1 1    1    7   19 o  195.004   8.8409  220.751   19.730   3.1588  174.139  223.581   19.858  106.199   50.774  196.250   8.8417 -90.05051 51.53852 
1 1 1    1    7   20 o   46.272   19.073   6.4897   16.326 -69.3580  125.373   7.7980   16.466   80.992   39.716   47.373   19.297 33.61969 44.15528 
1 1 1    1    7   21 o   72.443   18.441   35.505   15.328   72.034   71.535   33.747   15.693   85.363   37.616   70.314   19.035 15.04926 42.15775 
1 1 1    1    7   22 o   90.441   16.029   55.380   15.983   43.584   86.095   55.801   16.266   68.269   33.357   90.562   16.293 -22.29369 37.12338 
1 1 1    1    7   23 o   56.376   28.598   3.6323   94.968   3.6323   94.968   0.0000   0.0000   56.376   28.598  ?   ?  0.000000 28.59765 
1 1 1    1    7   24 o   64.807   21.861   41.078   19.226   72.681  106.224   40.007   19.549   53.747   27.520   63.489   22.026 -9.741188 35.24878 
1 1 1    1    7   25 o   65.052   23.072   51.328   21.528   81.795  106.756   50.036   21.980   47.380   24.422   63.319   23.200 -15.93919 33.68475 
1 1 1    1    8    0 o   58.382   0.9142   19.505   0.6108   15.299   0.8613   23.761   0.8664   51.705   1.4555   64.436   1.1749 -12.73131 1.870484 
1 1 1    1    8    1 o  532.275   8.1007  1625.93   49.346  1564.20   69.390  1689.08   70.190  521.273   11.631  541.768   11.320 -20.49500 16.23090 
1 1 1    1    8    2 o  392.926   7.5737  885.899   34.058  816.365  152.929  889.528   34.935  364.288   37.204  393.704   7.7535 -29.41595 38.00294 
1 1 1    1    8    3 o  177.176   0.5604  179.633   1.1363  176.513   1.6989  182.159   1.5286  175.629   0.8452  178.417   0.7486 -2.787537 1.129062 
1 1 1    1    8    4 o  385.178   5.1889  850.410   22.874  850.033   32.527  850.779   32.172  384.758   7.3869  384.942   7.3027 -0.1836243 10.38725 
1 1 1    1    8    5 o  220.587   2.0014  278.522   5.0526  279.692   8.9794  277.979   6.1120  220.979   3.5506  220.357   2.4236 0.6220856 4.298876 
1 1 1    1    8    6 o  165.575   0.8691  156.887   1.6469  131.086   7.3169  158.264   1.6902  151.235   4.2274  166.300   0.8881 -15.06503 4.319722 
1 1 1    1    8    7 o   91.427   1.3227   47.840   1.3840   45.260   9.9924   47.890   1.3975   87.940   10.113   91.475   1.3349 -3.534843 10.20031 
1 1 1    1    8    8 o  220.435   2.5119  278.212   6.3369  252.150   14.061  284.855   7.0986  209.590   5.8622  223.036   2.7810 -13.44611 6.488391 
1 1 1    1    8    9 o   50.567   9.8609   15.239   5.5017   43.889   16.511   11.661   5.8351   85.115   17.534   44.111   11.456 41.00482 20.94480 
1 1 1    1    8   10 o  184.589   2.8434  195.075   6.0068  166.656   24.174  196.945   6.2013  169.355   12.562  185.469   2.9216 -16.11380 12.89738 
1 1 1    1    8   11 o  229.625   4.4685  302.069   11.743  190.181   35.586  315.741   12.440  179.922   17.504  234.755   4.6303 -54.83228 18.10585 
1 1 1    1    8   12 o   42.142   16.629   5.8507   11.830   25.852  100.343   5.5688   11.913  109.223   46.301   41.985   16.649 67.23811 49.20303 
1 1 1    1    8   13 o  190.551   6.2534  208.258   13.637  191.477  142.337  208.413   13.700  167.672   59.341  190.620   6.2800 -22.94809 59.67240 
1 1 1    1    8   14 o   71.490   18.839   31.060   15.630  122.600  166.229   30.244   15.700  148.123   60.934   70.592   19.009 77.53019 63.83075 
1 1 1    1    8   15 o  123.692   14.385   90.306   19.983   29.534  190.651   90.981   20.093  130.509   59.151  124.152   14.410 6.356789 60.88117 
1 1 1    1    8   16 o  106.936   18.434   69.593   21.745  158.537  241.980   68.869   21.833  149.734   67.362  106.301   18.626 43.43355 69.88988 
1 1 1    1    8   17 o   68.834   25.242   25.467   26.029  135.875  308.903   24.678   26.122  141.558   67.665   68.316   25.248 73.24224 72.22166 
1 1 1    1    8   18 o  283.470   7.5923  464.359   24.631   40.202  193.665  471.333   24.832  115.175   54.632  285.589   7.5977 -170.4137 55.15814 
1 1 1    1    8   19 o   65.296   22.921   25.944   21.199 -71.8936  156.949   27.762   21.395   90.051   44.214   66.891   23.052 23.16000 49.86229 
1 1 1    1    8   20 o   90.920   16.782   53.197   16.819   59.298  128.959   53.092   16.964   89.025   42.857   90.721   16.963 -1.696152 46.09169 
1 1 1    1    8   21 o   61.173   21.537   27.112   18.725 -65.9446   67.835   34.787   19.482   54.555   27.184   68.032   21.968 -13.47689 34.95103 
1 1 1    1    8   22 o   69.179   33.454   97.687   80.770   97.687   80.770   0.0000   0.0000   69.179   33.454  ?   ?  0.000000 33.45441 
1 1 1    1    8   23 o   27.874   14.069 -48.9451   21.259 -46.3666   96.395 -49.0769   21.795   49.569   25.438   28.309   14.283 21.26075 29.17389 
1 1 1    1    8   24 o  ?   ?  -99.7885   22.345 -14.2163  110.113 -103.4637   22.820   46.172   23.840  ?   ?  0.000000 23.84023 
1 1 1    1    8   25 o   27.046   13.814 -59.9877   25.296 -56.1328  121.820 -60.1614   25.860   40.192   20.881   27.345   13.967 12.84695 25.12159 
1 1 1    1    9    0 o  189.506   0.7313  205.508   1.5861  189.264   49.079  205.525   1.5869  177.008   24.917  189.514   0.7317 -12.50624 24.92780 
1 1 1    1    9    1 o  309.803   3.8411  549.730   13.619  581.871   19.583  519.627   18.952  318.587   5.3710  301.052   5.5006 17.53522 7.687935 
1 1 1    1    9    2 o  239.276   3.3355  327.870   9.1339  327.857   9.2066  328.687   72.821  239.270   3.3621  232.070   27.983 7.200516 28.18411 
1 1 1    1    9    3 o  367.931   4.8176  776.011   20.286  811.686   29.162  742.564   28.238  375.968   6.7776  359.588   6.8616 16.38019 9.644529 
1 1 1    1    9    4 o  128.768   0.6908   94.886   1.0180   80.956   1.8926  100.557   1.2076  118.933   1.3905  132.559   0.7960 -13.62606 1.602174 
1 1 1    1    9    5 o  219.475   2.0019  275.739   5.0282  216.633   8.2079  311.246   6.3617  194.450   3.6883  233.160   2.3841 -38.71033 4.391765 
1 1 1    1    9    6 o  181.058   0.8319  187.599   1.7238  140.309   8.9139  189.436   1.7569  156.409   4.9798  181.942   0.8438 -25.53284 5.050739 
1 1 1    1    9    7 o   43.930   3.9248   11.145   1.9525   37.157   12.032   10.442   1.9787   78.849   13.838   42.488   4.1210 36.36057 14.43865 
1 1 1    1    9    8 o   52.137   7.9160   15.974   4.5749   4.9229   46.008   16.084   4.5977   73.111   31.183   52.319   7.9269 20.79184 32.17508 
1 1 1    1    9    9 o  109.817   16.389   71.626   19.967   73.485   20.164 -21.9572  143.062  111.279   16.318  114.326   51.580 -3.046677 54.09953 
1 1 1    1    9   10 o   45.428   13.871   11.975   7.8733  124.864   27.672   2.0314   8.2127  145.595   16.923   32.988   13.554 112.6065 21.68167 
1 1 1    1    9   11 o  116.185   7.1410   77.755   9.4492  212.816   36.739   68.188   9.7782  190.585   17.023  108.685   7.9156 81.89993 18.77345 
1 1 1    1    9   12 o  318.220   6.7439  581.027   24.561  624.020  161.532  580.010   24.849  308.187   47.310  317.930   6.8295 -9.743439 47.80008 
1 1 1    1    9   13 o  351.638   7.8903  710.619   31.753  773.720  197.219  708.940   32.173  334.276   53.346  351.200   8.0045 -16.92386 53.94273 
1 1 1    1    9   14 f  154.671   8.7526  138.243   15.430  246.517  169.129  137.335   15.494  174.817   64.308  154.149   8.8195 20.66846 64.91015 
1 1 1    1    9   15 o   42.225   18.722  -5.0649   17.990  108.947  191.490  -6.0801   18.070  138.846   61.345   41.782   18.630 97.06413 64.11150 
1 1 1    1    9   16 f  325.396   9.7410  613.411   36.275  785.491  290.613  610.687   36.561  243.976   84.908  324.632   9.8408 -80.65533 85.47661 
1 1 1    1    9   17 o   60.425   21.481   20.336   18.672   51.971  163.044   19.916   18.795  114.437   52.909   60.124   21.533 54.31349 57.12328 
1 1 1    1    9   18 o   28.301   14.266 -65.1374   21.482  -6.0337  138.153 -66.6018   21.747   95.724   45.616   28.361   14.304 67.36330 47.80562 
1 1 1    1    9   19 o   41.793   18.651  -3.3872   18.151 -16.0380  109.161  -3.0275   18.408   80.830   39.041   42.265   18.828 38.56481 43.34414 
1 1 1    1    9   20 o   47.888   20.613   6.5724   20.440   95.436  117.729   3.8105   20.755   83.459   40.367   46.613   20.408 36.84655 45.23277 
1 1 1    1    9   22 o   48.530   21.059   17.105   21.682   13.447   79.665   17.397   22.533   53.650   27.097   48.831   21.325 4.819088 34.48187 
1 1 1    1    9   23 o   43.144   19.517   12.624   20.643   74.713   90.096   9.1834   21.207   51.262   26.174   41.776   19.232 9.485653 32.48001 
1 1 1    1    9   24 o   38.638   18.474   7.4325   23.060   34.323  102.440   5.9972   23.667   43.268   22.363   38.342   18.433 4.925274 28.98085 
1 1 1    1   10    0 o  399.300   7.7810  916.606   35.558  919.989   36.485  852.561  158.757  399.990   7.9701  364.277   38.672 35.71323 39.48459 
1 1 1    1   10    1 o  203.683   1.0853  237.421   2.5300  225.964   3.4647  250.509   3.7031  198.699   1.5236  209.212   1.5466 -10.51311 2.171025 
1 1 1    1   10    2 o  150.969   0.5770  130.423   0.9969  137.125   1.5431  125.622   1.3060  154.796   0.8710  148.162   0.7702 6.634277 1.162712 
1 1 1    1   10    3 o  200.320   1.0767  229.645   2.4685  205.334   4.2966  241.624   3.0159  189.397   1.9822  205.473   1.2825 -16.07617 2.360943 
1 1 1    1   10    4 f  221.115   1.6600  279.837   4.2008  248.556   6.9997  297.445   5.2517  208.339   2.9357  227.953   2.0130 -19.61406 3.559576 
1 1 1    1   10    5 o  270.626   4.2745  419.696   13.239   0.0000   0.0000  419.696   13.239  ?   ?   270.626   4.2745 0.000000 4.274464 
1 1 1    1   10    6 o  229.051   2.9195  300.396   7.6532  293.803   14.107  303.146   9.1106  226.355   5.4454  230.069   3.4601 -3.714233 6.451744 
1 1 1    1   10    7 o  382.464   7.8355  840.336   34.297  879.848  164.176  838.533   35.071  372.896   39.049  382.017   8.0217 -9.121185 39.86465 
1 1 1    1   10    8 o   48.202   20.120   3.1437   18.494   2.5323   18.598   57.615  175.546   47.921   20.102  139.727   60.276 -91.80583 63.53933 
1 1 1    1   10    9 o  201.098   3.2643  231.548   7.5128  201.913   23.976  234.775   7.9112  186.849   11.265  202.488   3.4138 -15.63901 11.77087 
1 1 1    1   10   10 o  112.297   5.8341   72.492   7.4721 -181.3540   30.268   88.966   7.7107  ?   ?   124.588   5.4078 0.000000 5.407815 
1 1 1    1   10   11 o  383.574   6.5717  844.084   28.849  1061.69   59.383  776.864   33.005  428.865   12.099  367.783   7.8414 61.08267 14.41764 
1 1 1    1   10   12 o   29.496   13.849 -12.2718   11.875 -167.2252   56.408  -5.0859   12.147   46.406   23.358   33.993   15.208 12.41264 27.87228 
1 1 1    1   10   13 o  159.213   7.1072  145.687   12.950  161.724  148.189  145.563   13.000  151.751   59.160  159.143   7.1377 -7.391998 59.58860 
1 1 1    1   10   15 o  120.760   12.657   86.032   17.233  147.380  194.629   85.547   17.301  139.881   61.822  120.388   12.751 19.49351 63.12294 
1 1 1    1   10   16 o  121.077   12.437   86.770   16.988  107.151  163.075   86.547   17.081  124.088   55.602  120.889   12.528 3.198402 56.99591 
1 1 1    1   10   17 o  112.222   51.048   90.575  143.623   90.575  143.623   0.0000   0.0000  112.222   51.048  ?   ?  0.000000 51.04765 
1 1 1    1   10   18 f   32.363   15.875 -35.8055   20.090 -53.6174  123.818 -35.3239   20.360   81.404   39.823   32.808   16.071 48.59614 42.94331 
1 1 1    1   10   19 o   62.374   21.131   26.576   17.965   3.1085   99.447   27.368   18.265   74.409   36.245   63.123   21.307 11.28670 42.04446 
1 1 1    1   10   21 o   71.448   21.875   44.926   19.564   7.3474  113.164   46.084   19.863   56.143   28.720   72.208   22.029 -16.06492 36.19559 
1 1 1    1   10   22 o   55.667   22.742   34.938   22.955 -16.5429  115.073   37.071   23.425   48.522   25.026   56.737   23.053 -8.214264 34.02576 
1 1 1    1   10   23 o  ?   ?  -91.6524   23.007 -13.5765   83.892 -98.0020   23.924   42.659   21.973  ?   ?  0.000000 21.97285 
1 1 1    1   10   24 o   69.783   24.492   78.238   24.205   70.908  105.744   78.643   24.865   39.656   20.578   68.270   24.727 -28.61401 32.16949 
1 1 1    1   11    0 o  182.453   0.5462  190.493   1.1406  210.747   1.6942  173.702   1.5425  191.906   0.7714  174.225   0.7736 17.68132 1.092468 
1 1 1    1   11    1 o  162.258   0.5615  150.656   1.0426  142.119   1.5039  158.558   1.4468  157.591   0.8338  166.457   0.7595 -8.865936 1.127874 
1 1 1    1   11    2 f  427.090   6.2145  1046.42   30.375  1010.84   42.757  1082.67   43.161  419.207   8.9120  433.902   8.6916 -14.69421 12.44859 
1 1 1    1   11    3 o  392.930   5.5556  885.236   24.983  829.992   35.005  942.587   35.666  380.059   8.0478  405.091   7.6932 -25.03171 11.13345 
1 1 1    1   11    4 o  377.384   5.2506  816.322   22.677  727.610   31.687  909.467   32.469  355.932   7.7788  398.052   7.1274 -42.11932 10.55033 
1 1 1    1   11    5 o  112.358   1.0652   72.244   1.3697   73.214   37.875   72.243   1.3706  108.549   29.649  112.357   1.0659 -3.807793 29.66853 
1 1 1    1   11    6 o  303.966   7.3184  530.303   25.459  528.578   25.741  607.677  172.406  303.460   7.4119  301.394   51.853 2.065857 52.37976 
1 1 1    1   11    7 o  182.141   1.6133  189.866   3.3629  100.133   19.380  192.652   3.4147  131.041   13.098  183.473   1.6262 -52.43118 13.19885 
1 1 1    1   11    8 o  296.205   4.6003  502.625   15.595  460.915   28.765  519.986   18.559  283.215   8.8748  301.215   5.3836 -17.99991 10.38002 
1 1 1    1   11    9 o  230.344   3.5933  303.830   9.4726  521.403   28.203  276.164   10.057  301.303   8.1788  219.588   4.0018 81.71513 9.105369 
1 1 1    1   11   10 o  554.564   8.6973  1767.89   55.199  1769.07   81.954  1766.90   74.679  553.221   12.944  553.353   11.792 -0.1326294 17.51024 
1 1 1    1   11   11 o  240.533   4.4454  331.534   12.237  161.332   56.274  339.982   12.537  159.888   31.872  243.575   4.4975 -83.68680 32.18773 
1 1 1    1   11   12 o  187.316   5.6065  201.331   12.019  203.618  123.615  201.309   12.076  164.944   55.432  187.303   5.6335 -22.35876 55.71771 
1 1 1    1   11   13 o  169.356   83.656  291.599  590.886   0.0000   0.0000  291.599  590.886  ?   ?   169.356   83.656 0.000000 83.65594 
1 1 1    1   11   14 o  219.583   6.8178  277.553   17.133  182.096  182.401  278.403   17.209  145.984   62.173  219.915   6.8377 -73.93175 62.54782 
1 1 1    1   11   15 f  334.033   7.8312  644.615   29.938  689.359  213.528  643.717   30.236  253.264   70.876  333.766   7.9157 -80.50208 71.31616 
1 1 1    1   11   16 o  110.965   11.263   72.901   14.105   89.071  137.300   72.728   14.180  112.284   50.606  110.808   11.341 1.476097 51.86156 
1 1 1    1   11   17 o  201.767   7.3494  236.295   16.971  241.472  136.159  236.214   17.104  133.156   55.003  201.708   7.4093 -68.55295 55.49950 
1 1 1    1   11   18 o   33.692   16.329 -26.4979   19.510   35.253  112.606 -28.4089   19.809   81.896   39.579   33.487   16.281 48.40847 42.79711 
1 1 1    1   11   20 o   52.641   21.190   21.678   19.594 -52.2129  113.355   23.954   19.893   54.952   28.158   54.257   21.515 0.6950493 35.43708 
1 1 1    1   11   21 o   25.249   12.836 -56.5474   19.878   48.563  111.381 -60.0054   20.202   51.748   26.598   25.071   12.764 26.67690 29.50203 
1 1 1    1   11   22 o   54.440   21.996   37.285   21.196   5.9781  130.765   38.130   21.480   44.762   23.219   54.759   22.136 -9.997326 32.08007 
1 1 1    1   11   23 o  179.744   11.765  236.255   24.067   38.072  142.962  242.036   24.416   39.853   20.732  181.823   11.797 -141.9695 23.85326 
1 1 1    1   12    0 o  293.497   3.9314  493.267   13.205  455.322   18.338  534.142   19.032  281.874   5.6845  305.317   5.4468 -23.44266 7.872818 
1 1 1    1   12    1 o  166.755   0.6160  159.122   1.1757  173.728   2.0316  151.769   1.4416  174.237   1.0188  162.855   0.7735 11.38171 1.279170 
1 1 1    1   12    2 o   23.314   8.5987   2.4402   3.0266  -5.6828   5.6659   5.6837   3.5802   20.596   9.6365   31.270   9.3108 -10.67423 13.39971 
1 1 1    1   12    3 o  271.354   3.3422  421.579   10.379  433.938   15.701  411.986   13.833  275.211   4.9848  268.189   4.5068 7.021667 6.720136 
1 1 1    1   12    4 o  518.576   52.462  1757.93  307.069  1757.93  307.069   0.0000   0.0000  518.576   52.462  ?   ?  0.000000 52.46162 
1 1 1    1   12    5 o  372.169   8.8363  795.636   37.636  790.779   38.223  950.139  215.589  371.005   9.0023  382.129   50.537 -11.12442 51.33215 
1 1 1    1   12    6 o  453.537   6.6986  1179.67   34.769  1093.15   50.153  1259.74   48.245  435.982   10.051  468.256   9.0027 -32.27390 13.49370 
1 1 1    1   12    7 o  277.380   4.4291  440.714   14.060  429.687   27.698  444.541   16.319  273.475   8.8499  278.534   5.1193 -5.059387 10.22388 
1 1 1    1   12    8 o  180.144   2.3900  185.756   4.9273  180.772   24.202  185.972   5.0327  176.629   12.045  180.247   2.4397 -3.618210 12.28927 
1 1 1    1   12    9 o   40.408   11.212   9.6946   5.3673   27.205   27.390   8.9954   5.4734   72.440   25.989   39.153   11.474 33.28697 28.40905 
1 1 1    1   12   10 o  223.337   4.3678  285.828   11.164  266.090   40.078  287.488   11.624  212.866   16.582  223.972   4.5349 -11.10597 17.19094 
1 1 1    1   12   11 o  116.992   6.1500   78.804   8.2055 -49.4548   56.437   81.573   8.2936   63.922   30.069  119.041   6.1082 -55.11866 30.68320 
1 1 1    1   12   12 o  132.887   6.6294  101.532   10.082  120.450   70.126  101.133   10.188  131.472   41.599  132.446   6.7436 -0.9735718 42.14172 
1 1 1    1   12   13 o  219.014   5.8703  275.707   14.714  192.686  152.559  276.486   14.783  148.711   59.387  219.321   5.8895 -70.60921 59.67861 
1 1 1    1   12   14 o  164.709   7.2400  156.522   13.648  217.328  161.508  156.085   13.697  146.568   60.152  164.472   7.2765 -17.90457 60.59023 
1 1 1    1   12   15 o  180.091   6.3928  187.080   13.176  187.051  143.240  187.080   13.232  132.573   55.710  180.085   6.4202 -47.51151 56.07858 
1 1 1    1   12   16 o  103.252   12.712   64.391   14.704  148.471  130.939   63.317   14.798  114.156   50.567  102.285   12.930 11.87060 52.19384 
1 1 1    1   12   17 o  162.818   7.6391  155.034   14.234  144.860  119.676  155.180   14.336   99.770   45.839  162.871   7.6912 -63.10107 46.47974 
1 1 1    1   12   18 f   96.238   14.829   60.462   15.809   69.705  113.204   60.278   15.965   74.768   36.874   95.930   15.036 -21.16199 39.82124 
1 1 1    1   12   19 o   95.946   17.696   67.182   18.716   40.421  118.955   67.861   18.952   60.941   31.021   96.242   17.864 -35.30129 35.79728 
1 1 1    1   12   20 o   44.040   18.858   13.431   16.947 -32.6121  113.587   14.479   17.139   49.742   25.618   44.754   19.059 4.987713 31.93047 
1 1 1    1   12   21 o   52.524   21.124   31.725   19.453  143.722  137.804   29.448   19.649   48.068   24.902   50.837   20.936 -2.769119 32.53362 
1 1 1    1   12   22 o   25.561   12.985 -42.8077   20.080   32.234  132.290 -44.5774   20.315   40.555   21.081   25.482   12.957 15.07219 24.74443 
1 1 1    1   13    0 o  766.855   12.042  3383.66  105.686  3346.15  149.654  3420.97  149.271  760.426   17.196  768.997   16.961 -8.570984 24.15344 
1 1 1    1   13    1 o   89.177   1.1162   45.508   1.1392   32.381   4.9190   46.252   1.1710   74.953   5.7790   89.902   1.1381 -14.94972 5.890038 
1 1 1    1   13    2 o  357.306   6.6972  731.901   27.386  672.507  132.180  734.565   27.994  332.829   35.237  357.942   6.8336 -25.11319 35.89370 
1 1 1    1   13    3 o  230.241   4.5637  303.616   12.025  304.910   12.135  233.264   89.462  230.730   4.5957  191.534   41.972 39.19646 42.22283 
1 1 1    1   13    6 o  599.249   13.744  2074.93   94.255   0.0000   0.0000  2074.93   94.255  ?   ?   599.249   13.744 0.000000 13.74354 
1 1 1    1   13    7 o  274.307   4.4613  431.062   14.005  340.581   29.457  457.489   15.920  243.182   10.584  282.556   4.9231 -39.37361 11.67325 
1 1 1    1   13    8 o  344.464   5.6836  680.446   22.406  739.344   40.631  654.709   26.859  358.276   9.9093  337.707   6.9495 20.56924 12.10326 
1 1 1    1   13    9 o  131.690   4.2197   99.377   6.3597   36.048   67.223   99.949   6.3883   96.233   39.070  132.068   4.2266 -35.83455 39.29781 
1 1 1    1   13   10 o   84.384   32.670   33.829   44.952   30.832   45.132  407.428  503.926   82.979   32.564  184.610   87.730 -101.6306 93.57869 
1 1 1    1   13   11 o  233.683   4.5990  313.221   12.299  494.746   60.421  305.373   12.563  288.088   18.422  230.718   4.7577 57.37032 19.02667 
1 1 1    1   13   12 o  141.546   6.8896  115.370   11.161  172.510   61.394  113.417   11.350  159.155   34.686  140.139   7.0998 19.01543 35.40483 
1 1 1    1   13   13 o   80.632   11.110   38.607   9.9798   7.5473  121.026   38.820   10.014   99.738   45.925   80.856   11.116 18.88213 47.25095 
1 1 1    1   13   15 o   70.056   16.285   31.105   12.809   42.293  127.479   30.991   12.874   95.432   44.983   69.894   16.381 25.53802 47.87241 
1 1 1    1   13   16 o   34.810   15.839  -5.7444   13.841   95.305  127.339  -6.9524   13.923   91.736   43.737   34.272   15.705 57.46387 46.47106 
1 1 1    1   13   17 o   70.594   18.165   34.906   14.761   19.602  103.917   35.222   14.912   70.142   34.727   70.845   18.273 -0.7030334 39.24075 
1 1 1    1   13   18 o   52.810   19.483   21.021   15.541 -32.2083  113.841   22.032   15.687   57.649   29.434   53.738   19.613 3.910408 35.37005 
1 1 1    1   13   19 o   34.614   16.273  -4.5477   16.486   14.099  132.509  -4.8409   16.615   52.150   26.895   34.600   16.288 17.54923 31.44287 
1 1 1    1   13   20 o   31.139   15.405 -20.4393   20.307 -35.3069  149.126 -20.1584   20.498   45.226   23.489   31.335   15.498 13.89135 28.14074 
1 1 1    1   13   21 o   31.438   15.323  -6.7081   17.848 -25.3196  144.573  -6.4201   17.985   40.356   20.991   31.598   15.397 8.757412 26.03195 
1 1 1    1   14    0 o  468.965   10.633  1263.81   57.068  1540.85  261.832  1249.99   58.474  497.510   46.526  466.334   10.956 31.17596 47.79868 
1 1 1    1   14    1 o  278.259   3.2659  443.250   10.401  465.877   15.792  425.916   13.822  285.201   4.8381  272.715   4.4285 12.48541 6.558872 
1 1 1    1   14    2 o  375.790   8.1738  810.368   35.153  810.368   35.153   0.0000   0.0000  375.790   8.1738  ?   ?  0.000000 8.173767 
1 1 1    1   14    3 o  246.076   2.9764  346.643   8.3822  299.518   14.419  370.700   10.302  228.627   5.5106  254.451   3.5377 -25.82382 6.548415 
1 1 1    1   14    4 o  113.756   1.1325   74.054   1.4744 -39.6913   12.284   75.716   1.4851   21.333   10.758  115.026   1.1281 -93.69279 10.81741 
1 1 1    1   14    5 o  170.961   0.9468  167.256   1.8525  175.042   17.701  167.170   1.8627  174.290   8.9039  170.917   0.9523 3.373886 8.954660 
1 1 1    1   14    6 o  303.220   34.664  571.877  118.130  571.877  118.130   0.0000   0.0000  303.220   34.664  ?   ?  0.000000 34.66422 
1 1 1    1   14    7 o  108.068   2.7910   66.867   3.4519  197.222   27.296   64.748   3.4798  184.051   13.043  106.340   2.8593 77.71017 13.35284 
1 1 1    1   14    8 o  163.678   2.4406  153.380   4.5718  202.279   70.711  153.175   4.5814  175.824   36.342  163.568   2.4474 12.25597 36.42439 
1 1 1    1   14    9 o  105.849   29.782   72.014   37.597   71.229   37.706  207.651  495.582  105.286   29.896  168.040   81.639 -62.75391 86.94102 
1 1 1    1   14   10 o   86.221   7.9389   43.208   7.7458   83.096   41.929   41.799   7.8815  112.258   31.404   84.742   8.2305 27.51601 32.46487 
1 1 1    1   14   11 o  141.287   5.2177  114.659   8.4368  104.381   50.941  114.949   8.5550  122.907   34.697  141.458   5.2844 -18.55178 35.09686 
1 1 1    1   14   12 o  152.354   4.2808  133.230   7.4641 -148.7158   32.332  149.102   7.6713  ?   ?   161.187   4.1585 0.000000 4.158543 
1 1 1    1   14   13 o  102.686   8.5889   61.670   10.001 -28.3350  110.467   62.413   10.042   86.713   41.169  103.313   8.5707 -16.60004 42.05162 
1 1 1    1   14   14 o   70.170   14.343   30.691   11.130 -12.3670  114.251   31.103   11.183   84.774   40.689   70.659   14.319 14.11561 43.13472 
1 1 1    1   14   16 o  118.103   8.6737   83.603   11.642  126.099  117.038   83.178   11.700   80.787   39.345  117.758   8.7437 -36.97150 40.30500 
1 1 1    1   14   17 o   47.531   17.911   15.589   13.271  -9.6575  118.027   15.913   13.355   58.979   30.102   47.862   17.981 11.11737 35.06340 
1 1 1    1   14   18 o   57.016   19.221   28.114   14.864 -20.6073  123.488   28.830   14.973   51.119   26.345   57.669   19.292 -6.550224 32.65395 
1 1 1    1   14   19 o  ?   ?  -111.4954   17.152  117.705  126.895 -115.7609   17.311   48.439   25.030  ?   ?  0.000000 25.03036 
1 1 1    1   14   20 f   37.039   17.222   9.0052   17.644   39.954  147.094   8.5534   17.772   41.345   21.502   36.876   17.192 4.469040 27.52981 
1 1 1    1   15    0 o  222.691   3.5782  283.937   9.1194  284.111   9.1785  270.562   80.472  222.758   3.6003  209.477   34.787 13.28059 34.97280 
1 1 1    1   15    1 o  462.040   6.8451  1224.35   36.196  1263.20   51.788  1187.25   50.609  468.793   9.6527  454.463   9.7305 14.32932 13.70610 
1 1 1    1   15    2 o  542.059   8.2604  1687.36   51.244  1626.55   72.371  1748.50   72.570  531.187   11.905  550.871   11.511 -19.68384 16.55971 
1 1 1    1   15    3 o  245.733   3.2024  345.742   9.0060  353.544   16.419  342.385   10.771  248.326   5.7775  244.505   3.8491 3.820236 6.942244 
1 1 1    1   15    4 o   14.728   7.3376 -12.7579   4.9332   66.521   16.525 -20.5142   5.1689  106.290   13.920  ?   ?  0.000000 13.91965 
1 1 1    1   15    5 o  380.313   8.0186  831.497   34.901   0.0000   0.0000  831.497   34.901  ?   ?   380.313   8.0186 0.000000 8.018604 
1 1 1    1   15    6 o  148.692   1.0841  126.527   1.8449 -64.0940   23.758  127.684   1.8505   31.524   15.766  149.370   1.0825 -117.8461 15.80339 
1 1 1    1   15    8 o  178.084   3.3884  181.699   6.9059  126.265   34.462  184.018   7.0489  143.639   21.635  179.214   3.4368 -35.57545 21.90665 
1 1 1    1   15    9 o   67.825   7.6802   26.849   5.8565  191.061   38.202   22.897   5.9266  177.873   19.063   62.414   8.5196 115.4588 20.88031 
1 1 1    1   15   10 o  149.380   3.7166  127.948   6.3538  144.764   29.341  127.121   6.5083  155.073   16.801  148.888   3.8195 6.185089 17.22975 
1 1 1    1   15   11 o  102.825   4.2681   60.698   5.0227  121.578   31.518   59.111   5.0877  139.599   20.324  101.464   4.3814 38.13541 20.79124 
1 1 1    1   15   12 o  124.394   4.6608   88.973   6.6352  154.355   33.266   86.264   6.7713  157.289   18.856  122.463   4.8313 34.82568 19.46511 
1 1 1    1   15   13 o  113.468   6.4636   74.811   8.3588  171.300  109.028   74.240   8.3835  118.527   49.110  113.021   6.5089 5.505882 49.53969 
1 1 1    1   15   14 o   74.948   38.136 -130.8634  178.457   0.0000   0.0000 -130.8634  178.457  ?   ?    74.948   38.136 0.000000 38.13625 
1 1 1    1   15   15 o   21.826   10.929 -29.4137   11.573  104.979  112.980 -30.8387   11.634   76.939   37.723   21.569   10.823 55.37017 39.24441 
1 1 1    1   15   16 o   22.047   11.110 -35.4666   12.971 -16.2986  118.814 -35.6978   13.049   57.976   29.639   22.102   11.139 35.87406 31.66303 
1 1 1    1   15   17 o   78.901   14.289   44.417   12.428   69.037  131.082   44.193   12.484   53.582   27.592   78.561   14.416 -24.97942 31.13136 
1 1 1    1   15   18 o   28.687   14.093 -16.6918   16.014 -18.4849  127.034 -16.6629   16.142   45.227   23.445   28.810   14.152 16.41681 27.38540 
1 1 1    1   16    0 o  202.579   1.6363  234.868   3.7937  245.934   8.4287  232.057   4.2484  207.238   3.5538  201.359   1.8436 5.878860 4.003516 
1 1 1    1   16    1 o  540.933   8.4980  1681.79   52.609  1680.22   74.693  1683.34   74.111  539.462   12.098  540.005   11.992 -0.5433960 17.03444 
1 1 1    1   16    2 o   81.931   2.0849   38.423   1.9549 -24.3350   10.794   40.551   1.9878   22.797   11.270   84.170   2.0635 -61.37263 11.45700 
1 1 1    1   16    3 o  238.955   3.1503  326.975   8.6151  228.916   16.483  363.833   10.105  199.633   7.2144  252.042   3.5033 -52.40886 8.020041 
1 1 1    1   16    4 o  409.966   8.7360  967.663   40.988   0.0000   0.0000  967.663   40.988  ?   ?   409.966   8.7360 0.000000 8.735970 
1 1 1    1   16    5 o  332.893   6.5437  636.570   24.930  656.127  133.083  635.859   25.380  317.993   37.276  332.683   6.6659 -14.68991 37.86703 
1 1 1    1   16    6 o   94.659   28.300   56.596   33.026   54.536   33.096  543.986  509.080   93.133   28.440  188.602   89.202 -95.46922 93.62556 
1 1 1    1   16    7 o  255.554   4.5151  374.596   13.205   0.0000   0.0000  374.596   13.205  ?   ?   255.554   4.5151 0.000000 4.515104 
1 1 1    1   16    8 o  135.482   3.2505  105.184   5.0400   0.0000   0.0000  105.184   5.0400  ?   ?   135.482   3.2505 0.000000 3.250522 
1 1 1    1   16    9 o  222.012   3.9063  282.736   9.9253   0.0000   0.0000  282.736   9.9253  ?   ?   222.012   3.9063 0.000000 3.906322 
1 1 1    1   16   10 o  244.021   4.1863  341.901   11.691  238.919   31.496  358.357   12.591  200.219   13.830  249.779   4.4044 -49.55983 14.51454 
1 1 1    1   16   11 o   29.313   12.846  -1.3942   8.2417  101.707   30.560  -9.4810   8.5589  124.661   22.236   24.408   11.551 100.2524 25.05732 
1 1 1    1   16   12 o   29.053   12.751  -1.2449   8.1448  -3.2265   18.921  -0.7941   9.0237   42.534   19.007   30.960   13.508 11.57358 23.31855 
1 1 1    1   16   13 o   92.770   6.9263   50.597   7.3006   22.293   17.821   56.304   8.0029   58.003   20.945   97.785   7.2019 -39.78139 22.14836 
1 1 1    1   16   14 o   76.101   11.448   36.521   9.6618   37.987  100.389   36.507   9.7069   67.776   33.655   76.047   11.513 -8.271622 35.57012 
1 1 1    1   16   15 o  131.501   6.5428  102.712   9.8467   52.839  123.142  103.033   9.8783   59.943   30.606  131.698   6.5540 -71.75522 31.30013 
1 1 1    1   16   16 o  122.348   7.0880   90.965   9.8822   86.306  120.864   90.997   9.9154   53.517   27.503  122.344   7.1123 -68.82701 28.40744 
1 1 1    1   16   17 o  113.713   8.9062   83.104   11.498  176.014  135.090   82.426   11.540   48.870   25.298  113.136   8.9865 -64.26524 26.84631 
1 1 1    1   17    0 o  185.267   1.5709  196.444   3.3307  163.268   10.000  200.584   3.5324  168.756   5.1778  187.207   1.6487 -18.45078 5.433983 
1 1 1    1   17    1 o  450.883   6.8408  1167.41   35.299  1218.54   51.199  1121.08   48.734  459.828   9.7291  441.079   9.6542 18.74930 13.70614 
1 1 1    1   17    2 o  421.246   6.3845  1018.80   30.780  979.308   44.394  1055.35   42.713  412.199   9.4106  428.122   8.7175 -15.92328 12.82787 
1 1 1    1   17    3 o   18.340   9.0365 -14.4761   6.7481  -9.7748   45.507 -14.5817   6.8235   66.720   29.670   18.465   9.0959 48.25523 31.03302 
1 1 1    1   17    4 o   93.675   20.239   54.115   21.064   52.100   21.131  367.344  263.436   91.790   20.619  187.308   76.841 -95.51827 79.55972 
1 1 1    1   17    5 o  120.408   2.8150   83.037   3.8791   44.893   20.171   84.502   3.9529   84.880   20.903  121.464   2.8436 -36.58443 21.09510 
1 1 1    1   17    6 o  159.102   2.1870  144.941   3.9821  153.645   26.246  144.736   4.0288  161.118   14.385  158.988   2.2142 2.129745 14.55460 
1 1 1    1   17    7 o   63.790   7.8529   23.846   5.6120  -1.1053   25.338   25.134   5.7549   51.969   22.656   65.517   7.8302 -13.54883 23.97109 
1 1 1    1   17    8 o  191.156   2.5931  209.349   5.6728  155.734   26.463  211.932   5.8079  161.357   14.485  192.327   2.6386 -30.97052 14.72297 
1 1 1    1   17   10 o   46.794   12.312   13.550   6.6825   11.304   71.886   13.570   6.7116   77.403   35.549   46.825   12.348 30.57843 37.63273 
1 1 1    1   17   11 o  ?   ?  -106.2146   24.214 -105.9928   24.369 -123.4975  215.139  ?   ?    80.016   40.821 0.000000 40.82063 
1 1 1    1   17   12 o  118.080   4.8064   80.763   6.4952   90.194   19.296   79.558   6.8977  118.497   14.533  117.091   5.1474 1.405563 15.41779 
1 1 1    1   17   13 o   93.333   6.2251   51.445   6.6112   82.999   19.170   47.186   7.0433  110.636   15.571   89.019   6.9692 21.61736 17.05924 
1 1 1    1   17   14 o   82.861   8.5181   42.346   7.9627  118.779  106.268   41.914   7.9852   62.357   31.471   82.381   8.5961 -20.02354 32.62417 
1 1 1    1   17   15 o   58.272   14.359   25.082   9.5137   48.253  111.654   24.913   9.5484   51.091   26.267   57.985   14.443 -6.893711 29.97544 
1 1 1    1   17   16 o   36.643   15.407   8.8804   10.967   65.686  131.228   8.4809   11.005   45.935   23.812   36.326   15.363 9.608547 28.33803 
1 1 1    1   18    0 o  176.231   1.6524  177.762   3.3326  117.108   8.6975  188.199   3.6080  142.878   5.3190  181.329   1.7386 -38.45049 5.595957 
1 1 1    1   18    1 o  175.177   1.4339  175.633   2.8747  199.277   11.377  174.021   2.9711  186.360   5.3343  174.369   1.4888 11.99048 5.538193 
1 1 1    1   18    2 f  303.603   5.7603  529.291   20.015  556.932  115.594  528.437   20.322  292.148   35.288  303.341   5.8537 -11.19290 35.76993 
1 1 1    1   18    3 o   81.208   19.446   40.890   17.834   40.504   17.910   86.155  193.901   80.798   19.575  132.995   60.022 -52.19682 63.13288 
1 1 1    1   18    5 o  273.020   4.7987  428.044   14.994   0.0000   0.0000  428.044   14.994  ?   ?   273.020   4.7987 0.000000 4.798705 
1 1 1    1   18    6 o  275.520   5.0532  436.399   15.934   0.0000   0.0000  436.399   15.934  ?   ?   275.520   5.0532 0.000000 5.053197 
1 1 1    1   18    7 o  135.713   2.3967  105.526   3.7224   83.153   22.602  106.150   3.7740  115.599   17.644  136.112   2.4227 -20.51318 17.80914 
1 1 1    1   18    9 o   84.345   6.3310   41.519   6.0667   41.783   62.017   41.516   6.0960   79.559   35.043   84.335   6.3628 -4.775795 35.61578 
1 1 1    1   18   10 o   70.310   10.408   30.267   8.1219 -74.0173   22.486   45.913   8.7099   27.244   13.830   87.590   8.8083 -60.34606 16.39659 
1 1 1    1   18   11 o  ?   ?  -31.9179   8.2323 -83.6014   23.081 -24.3844   8.8119   26.198   13.366   18.642   9.3629 7.556511 16.31886 
1 1 1    1   18   12 o  111.757   4.7485   72.777   6.0734  120.426   20.583   68.233   6.3564  135.044   13.499  108.045   5.1405 26.99964 14.44464 
1 1 1    1   18   13 f  139.527   3.9884  113.243   6.3688   46.087   20.699  120.266   6.6935   69.569   22.659  143.741   4.0689 -74.17197 23.02110 
1 1 1    1   18   14 o   39.412   14.601   11.167   8.7463  -7.0911  103.666   11.298   8.7776   47.751   24.587   39.573   14.634 8.177765 28.61255 
1 1 1    1   18   15 o   49.226   14.738   19.609   8.9526   27.676  115.464   19.560   8.9797   44.320   22.956   49.122   14.773 -4.801853 27.29849 
1 1 1    1   19    0 o  229.152   3.9159  301.054   10.270  358.382   91.930  300.329   10.334  230.934   35.953  228.873   3.9454 2.060562 36.16931 
1 1 1    1   19    1 o   30.249   14.418 -17.2770   13.817 -17.7305   13.896   22.449  130.058   30.189   14.408  107.683   48.826 -77.49410 50.90763 
1 1 1    1   19    2 o  165.386   1.6404  156.582   3.1049   84.185   15.147  159.758   3.1723  119.671   11.190  167.054   1.6593 -47.38313 11.31202 
1 1 1    1   19    3 o  184.173   2.8210  194.365   5.9460  203.276   18.593  193.350   6.2756  187.264   8.6754  183.677   2.9854 3.587143 9.174693 
1 1 1    1   19    4 o   74.194   5.5614   31.870   4.6879   51.954   20.004   30.703   4.8222   90.233   19.905   72.771   5.8393 17.46251 20.74374 
1 1 1    1   19    5 o  184.455   2.3166  194.944   4.8904   0.0000   0.0000  194.944   4.8904  ?   ?   184.455   2.3166 0.000000 2.316616 
1 1 1    1   19    6 o   97.556   4.2749   54.751   4.7729 -26.6589   23.638   58.212   4.8733   38.853   18.611  100.596   4.2329 -61.74318 19.08606 
1 1 1    1   19    7 f  128.757   3.5706   95.305   5.2615   47.215   56.737   95.722   5.2843   80.514   34.492  129.037   3.5783 -48.52277 34.67717 
1 1 1    1   19    8 o   31.584   15.725 -47.7811   22.510 -48.9515   22.712   17.120  169.124   31.562   15.727   78.977   39.840 -47.41535 42.83168 
1 1 1    1   19    9 o   26.586   11.412   0.4645   6.2334   93.232   20.555  -8.9302   6.5414  119.095   15.445   20.074   9.6609 99.02045 18.21754 
1 1 1    1   19   10 o  105.716   4.1985   64.775   5.0796  -7.1404   20.458   69.500   5.2438   39.238   18.344  109.508   4.1841 -70.27065 18.81492 
1 1 1    1   19   11 f   41.037   13.887   11.316   7.7584 -74.8441   26.467   19.415   8.1149   29.141   14.814   53.124   13.360 -23.98300 19.94874 
1 1 1    1   19   12 o   46.355   13.785   15.484   7.8519   73.387   22.212   7.2151   8.3939   90.713   21.689   35.300   13.983 55.41251 25.80544 
1 1 1    1   19   13 o   92.726   7.2614   53.022   7.6442   2.9611   95.216   53.347   7.6690   46.720   24.031   93.010   7.2622 -46.28956 25.10457 
1 1 1    1   20    0 o   59.326   6.2274   20.515   4.1651   40.969   11.642   17.513   4.4603   82.400   12.758   54.554   7.3294 27.84593 14.71319 
1 1 1    1   20    1 o   44.185   9.4734   11.813   4.6467  -4.9887   14.320   13.790   4.9125   36.640   16.443   47.852   9.3054 -11.21125 18.89374 
1 1 1    1   20    2 o   97.906   2.5821   54.942   2.8932   95.316   18.612   53.943   2.9288  125.798   13.121   97.008   2.6381 28.79035 13.38373 
1 1 1    1   20    3 o  169.889   2.0978  165.367   4.0788   97.183   20.879  168.072   4.1589  125.743   14.791  171.271   2.1218 -45.52761 14.94264 
1 1 1    1   20    4 o  131.977   2.0633   99.811   3.1164   18.557   23.398  101.278   3.1444   59.061   23.361  132.943   2.0667 -73.88225 23.45196 
1 1 1    1   20    5 o  114.235   3.2987   74.995   4.3127  -8.8157   23.197   77.996   4.3892   43.732   20.125  116.499   3.2920 -72.76691 20.39269 
1 1 1    1   20    6 o   98.777   4.9091   56.470   5.5495   25.107   46.371   56.926   5.5897   66.955   29.851   99.171   4.9250 -32.21590 30.25410 
1 1 1    1   20    7 o   50.518   21.702   10.762   22.575   8.8103   22.745  140.288  185.274   49.571   21.539   77.067   39.180 -27.49601 44.71010 
1 1 1    1   20    8 o   34.146   13.166   5.8885   7.2773 -50.1602   21.122   13.438   7.7520   28.827   14.481   45.039   13.766 -16.21129 19.97996 
1 1 1    1   20    9 o   65.803   8.9554   26.828   6.5690   40.972   21.356   25.350   6.9038   67.758   23.039   63.463   9.8226 4.294426 25.04521 
1 1 1    1   20   10 o   98.431   6.2450   57.846   6.9985   29.522   21.751   61.117   7.3916   55.992   22.401  101.065   6.4239 -45.07284 23.30419 
1 1 1    1   20   11 f  128.675   4.8436   97.460   7.1329 -41.5548   25.893  108.876   7.4200   32.041   16.087  136.063   4.7650 -104.0226 16.77742 
1 1 1    1   20   12 o   71.392   10.331   34.110   8.1954   56.914   90.128   33.919   8.2295   47.439   24.360   71.103   10.423 -23.66451 26.49636 
1 1 1    1   21    0 o  157.411   1.9273  141.956   3.4719   65.704   12.320  148.534   3.6186  104.907   10.398  161.014   1.9637 -56.10631 10.58226 
1 1 1    1   21    1 o   58.666   7.1106   20.319   4.6766 -78.1388   16.762   28.629   4.8700  ?   ?    70.014   6.1397 0.000000 6.139714 
1 1 1    1   21    2 o   64.195   6.4752   24.198   4.6922   27.040   18.659   24.006   4.8480   63.329   21.535   63.871   6.7337 -0.5419998 22.56346 
1 1 1    1   21    3 o  122.216   2.5166   85.712   3.5200   80.305   22.109   85.853   3.5655  109.811   18.232  122.312   2.5471 -12.50159 18.40867 
1 1 1    1   21    4 o  140.484   2.9141  113.421   4.6852   78.491   57.804  113.652   4.7006   84.166   35.380  140.626   2.9208 -56.45907 35.50054 
1 1 1    1   21    5 o   65.082   25.205   33.587   26.764   34.717   27.119  -8.6516  165.811   65.792   25.403   69.682   35.573 -3.889221 43.71225 
1 1 1    1   21    6 f  120.240   3.9156   83.604   5.3882 -18.9347   24.875   88.652   5.5193   39.294   18.892  123.824   3.8948 -84.52982 19.28976 
1 1 1    1   21    7 f  127.138   3.8906   93.625   5.6609  151.241   23.961   90.219   5.8259  150.652   14.060  124.729   4.0813 25.92329 14.64042 
1 1 1    1   21    8 o   25.520   11.273  -0.4112   6.4630 -80.5447   23.248   6.3007   6.7282   25.842   13.203   33.463   12.719 -7.620340 18.33266 
1 1 1    1   21    9 o   75.563   6.9710   34.683   5.9605   76.840   23.265   31.721   6.1663   92.071   22.312   71.844   7.6157 20.22763 23.57617 
1 1 1    1   21   10 o   24.307   11.242  -3.0888   7.3692 -55.0772   24.003   2.3215   7.7432   28.351   14.381   29.152   12.617 -0.8009529 19.13134 
1 1 1    1   22    0 o   95.091   38.431  102.052   64.726  102.052   64.726   0.0000   0.0000   95.091   38.431  ?   ?  0.000000 38.43111 
1 1 1    1   22    1 o   85.806   5.1031   42.809   4.9887 -48.8010   19.762   49.044   5.1557   28.348   14.207   91.913   4.9191 -63.56492 15.03495 
1 1 1    1   22    2 o  156.962   2.5402  141.471   4.5631   78.773   23.403  143.949   4.6524  105.510   20.115  158.325   2.5676 -52.81421 20.27832 
1 1 1    1   22    3 o  181.912   2.8234  190.276   5.8780   0.0000   0.0000  190.276   5.8780  ?   ?   181.912   2.8234 0.000000 2.823400 
1 1 1    1   22    4 o   59.143   12.000   22.588   7.8448  121.460   28.156   14.267   8.1682  129.209   19.661   46.282   14.128 82.92701 24.21033 
1 1 1    1   22    5 o  147.038   3.7718  125.095   6.3472  110.884   28.148  125.856   6.5150  119.190   21.423  147.447   3.8608 -28.25684 21.76774 
1 1 1    1   22    6 o   90.810   5.1441   48.458   5.3241   51.419   26.497   48.334   5.4350   70.797   25.543   90.638   5.2622 -19.84126 26.07950 
1 1 1    1   22    7 o  108.866   4.9585   69.575   6.1779  -4.4223   25.588   74.155   6.3662   41.033   19.575  112.398   4.9491 -71.36491 20.19103 
1 1 1    1   22    8 o  103.676   6.4414   64.879   7.6051   57.165   25.023   65.664   7.9827   69.426   24.847  104.050   6.7399 -34.62389 25.74535 
1 1 1    1   22    9 f   62.825   10.912   26.931   7.5611  -3.2478   60.887   27.404   7.6201   43.744   22.260   63.401   10.895 -19.65688 24.78322 
1 1 1    1   23    0 o  105.828   3.6567   64.571   4.4288   45.124   20.356   65.537   4.5375   77.187   21.983  106.603   3.7192 -29.41639 22.29565 
1 1 1    1   23    1 o  145.764   2.9019  122.220   4.8410   0.0000   0.0000  122.220   4.8410  ?   ?   145.764   2.9019 0.000000 2.901943 
1 1 1    1   23    2 o   69.263   25.631   43.211   26.938   43.369   27.218   35.648  188.204   69.263   25.738   66.568   34.216 2.694885 42.81578 
1 1 1    1   23    3 o   74.900   5.9927   33.198   5.0939  154.079   28.184   29.116   5.1792  147.900   16.957   69.888   6.5517 78.01194 18.17896 
1 1 1    1   23    4 o   78.566   7.1072   37.173   6.3212  220.152   31.337   29.411   6.4539  177.549   15.579   69.182   8.3181 108.3668 17.66094 
1 1 1    1   23    5 o  ?   ?  -47.1839   8.7339 -77.8654   29.704 -44.2804   9.1378   30.640   15.588  ?   ?  0.000000 15.58779 
1 1 1    1   23    6 o   74.678   8.1249   34.728   6.8319 -101.3995   28.596   42.968   7.0357   27.069   13.889   83.677   7.4239 -56.60775 15.74879 
1 1 1    2  -22    0 o   39.189   14.033   10.025   7.9826   9.9409   8.0305   17.031   73.154   39.091   14.067   55.272   27.647 -16.18091 31.02012 
1 1 1    2  -22    1 o  121.979   4.0834   86.340   5.7004   86.340   5.7179   86.288   72.941  121.974   4.0961   67.302   32.357 54.67196 32.61528 
1 1 1    2  -22    2 o  127.294   2.8908   93.313   4.2114   93.304   4.2206   95.390   63.828  127.286   2.8973   74.947   34.068 52.33946 34.19119 
1 1 1    2  -22    3 o   83.512   4.6971   40.641   4.4710   40.508   4.4874   58.715   52.275   83.366   4.7228   70.416   31.521 12.95061 31.87334 
1 1 1    2  -22    4 o   25.138   10.736   0.5907   5.4671   0.2777   5.5084   21.194   44.692   24.870   10.703   60.812   27.967 -35.94266 29.94479 
1 1 1    2  -22    5 f  120.426   2.6320   83.329   3.6274   83.332   3.6357   82.623   53.792  120.428   2.6379   82.602   34.383 37.82542 34.48356 
1 1 1    2  -22    6 o  101.300   36.701  121.093   54.784   0.0000   0.0000  121.093   54.784  ?   ?   101.300   36.701 0.000000 36.70053 
1 1 1    2  -21    0 o  139.335   4.3872  112.635   6.9959  112.666   7.0202  108.258   84.119  139.348   4.4020   74.230   35.434 65.11742 35.70657 
1 1 1    2  -21    1 o  136.792   4.1761  108.285   6.5379  108.228   6.5609  116.279   78.086  136.751   4.1921   81.320   37.238 55.43127 37.47343 
1 1 1    2  -21    3 o   69.594   6.8108   28.653   5.3550   28.716   5.3858   23.170   50.155   69.660   6.8440   65.238   29.863 4.422638 30.63722 
1 1 1    2  -21    4 o   96.659   4.0107   53.889   4.4367   54.063   4.4538   31.431   50.600   96.814   4.0198   69.087   30.963 27.72694 31.22327 
1 1 1    2  -21    5 o   22.979   10.443  -3.0311   5.9918  -2.9646   6.0480  -6.5600   44.061   23.159   10.512   57.175   26.790 -34.01584 28.77866 
1 1 1    2  -21    6 o   81.615   4.7121   38.608   4.3826   38.545   4.4000   46.514   49.312   81.543   4.7352   76.451   32.436 5.092422 32.77961 
1 1 1    2  -21    7 o   58.096   5.8333   19.772   3.8260   19.840   3.8431   12.172   40.645   58.192   5.8498   62.478   27.894 -4.285427 28.50065 
1 1 1    2  -21    8 o   25.421   10.203   2.0299   4.5277   1.7957   4.5483   27.683   47.597   25.121   10.175   70.675   30.925 -45.55337 32.55597 
1 1 1    2  -21    9 o  ?   ?  -28.1856   5.8171 -29.0897   5.8622   29.770   46.938  ?   ?    71.678   31.044 0.000000 31.04372 
1 1 1    2  -20    0 o   96.597   5.7583   54.535   6.3370   54.559   6.3531   49.741   88.992   96.614   5.7722   73.834   35.558 22.77946 36.02395 
1 1 1    2  -20    2 o   74.608   7.1746   32.855   6.0505   32.643   6.0753   58.606   67.022   74.347   7.2317   80.476   35.882 -6.128708 36.60354 
1 1 1    2  -20    3 o  170.588   1.8752  166.759   3.6609  166.759   3.6609   0.0000   0.0000  170.588   1.8752  ?   ?  0.000000 1.875157 
1 1 1    2  -20    4 o  140.042   1.1820  112.283   1.8944  112.355   1.8958   64.029   49.040  140.087   1.1825   86.324   33.923 53.76251 33.94331 
1 1 1    2  -20    5 o   67.610   4.6488   26.483   3.5752   26.432   3.5882   33.393   42.004   67.542   4.6707   72.858   30.359 -5.316055 30.71638 
1 1 1    2  -20    6 o  128.964   1.2378   95.220   1.8269   95.259   1.8284   71.017   45.661  128.990   1.2386   92.308   33.496 36.68208 33.51888 
1 1 1    2  -20    7 o   89.644   44.934  -7.7719  197.991  -7.7719  197.991   0.0000   0.0000   89.644   44.934  ?   ?  0.000000 44.93380 
1 1 1    2  -20    8 o   62.511   5.0041   22.680   3.5500   22.680   3.5625   22.571   42.446   62.509   5.0222   69.777   29.861 -7.268158 30.28058 
1 1 1    2  -20    9 o   28.467   10.794   3.5609   4.8385   3.4149   4.8751   13.160   39.523   28.299   10.810   65.044   28.328 -36.74422 30.32019 
1 1 1    2  -20   10 o  144.830   1.0142  120.067   1.6810  120.070   1.6819  117.542   51.213  144.832   1.0147  119.326   35.135 25.50549 35.14997 
1 1 1    2  -20   11 o   19.943   8.8314  -1.2049   3.9911  -0.6884   4.1595  -7.2020   14.173   21.011   9.1691   34.816   15.914 -13.80526 18.36641 
1 1 1    2  -20   12 o   18.841   8.6609  -3.0413   4.2799  -9.6447   4.4779   66.718   14.554   14.845   7.3236  104.959   12.353 -90.11343 14.36066 
1 1 1    2  -19    0 o   80.267   9.6442   38.589   8.6820   39.297   8.7228 -36.4205   89.809   81.027   9.5928   70.736   34.453 10.29100 35.76401 
1 1 1    2  -19    1 o   34.812   13.769   4.6132   8.1284   4.9138   8.1752 -21.4452   76.121   35.215   13.847   70.662   33.724 -35.44687 36.45623 
1 1 1    2  -19    4 o  145.928   34.831  164.391   57.364   0.0000   0.0000  164.391   57.364  ?   ?   145.928   34.831 0.000000 34.83111 
1 1 1    2  -19    5 o   45.722   9.4620   12.661   4.7879   12.880   4.8213  -3.0101   40.774   46.126   9.4508   61.329   27.615 -15.20322 29.18777 
1 1 1    2  -19    7 o   75.982   1.8111   33.063   1.5749   33.071   1.5765   29.174   34.994   75.991   1.8128   72.373   28.587 3.618202 28.64446 
1 1 1    2  -19    8 o   53.151   5.2866   16.433   3.1731   16.369   3.1848   25.034   37.068   53.042   5.3179   71.059   28.950 -18.01638 29.43414 
1 1 1    2  -19   10 o   97.651   1.2309   54.586   1.3756   54.550   1.3763   90.731   43.428   97.618   1.2320  110.020   32.343 -12.40156 32.36679 
1 1 1    2  -19   11 o   75.938   2.1730   33.036   1.8885   33.844   1.9077  -6.5418   13.356   76.860   2.1687   34.245   15.573 42.61538 15.72358 
1 1 1    2  -19   12 o   99.512   1.2856   56.689   1.4641   56.287   1.4743   85.382   12.463   99.158   1.2992  120.589   9.0973 -21.43050 9.189569 
1 1 1    2  -19   13 o  156.803   38.615  198.848   68.839   0.0000   0.0000  198.848   68.839  ?   ?   156.803   38.615 0.000000 38.61545 
1 1 1    2  -18    0 o  161.382   4.7477  149.769   8.7688  149.287   8.7919  241.026  121.044  161.119   4.7680  148.735   54.450 12.38414 54.65884 
1 1 1    2  -18    1 o  ?   ?  -39.2929   9.6258 -39.2929   9.6258   0.0000   0.0000  ?   ?   ?   ?  0.000000      ? 
1 1 1    2  -18    2 o  136.581   3.0911  106.930   4.8317  106.930   4.8317   0.0000   0.0000  136.581   3.0911  ?   ?  0.000000 3.091075 
1 1 1    2  -18    3 o  102.516   4.3250   60.330   5.0743   60.313   5.0926   62.661   59.999  102.501   4.3412   98.351   37.837 4.149902 38.08562 
1 1 1    2  -18    4 o  132.043   1.2634   99.795   1.9092   99.822   1.9106   81.502   50.119  132.060   1.2642  107.774   35.266 24.28647 35.28826 
1 1 1    2  -18    5 o  211.117   2.1514  255.231   5.1980  255.592   5.2163  204.205   62.012  211.266   2.1574  173.267   32.465 37.99861 32.53692 
1 1 1    2  -18    7 o   95.959   1.3485   52.707   1.4810   52.693   1.4820   62.578   39.331   95.946   1.3497   96.607   31.216 -0.6606522 31.24500 
1 1 1    2  -18    8 o  122.509   0.9912   85.897   1.3897   85.892   1.3906   89.625   39.569  122.506   0.9918  114.773   29.845 7.732880 29.86122 
1 1 1    2  -18    9 o   57.001   3.3315   18.692   2.1638   18.604   2.1674   45.756   37.970   56.864   3.3451   85.169   30.594 -28.30424 30.77681 
1 1 1    2  -18   11 o   44.378   16.846   9.0251   11.794   73.972  100.950   8.1263   11.876  105.867   45.689   43.563   16.813 62.30404 48.68418 
1 1 1    2  -18   12 o   69.502   1.6533   27.657   1.3151   27.635   1.3158   46.662   38.085   69.474   1.6550   84.617   30.609 -15.14308 30.65332 
1 1 1    2  -18   13 o   68.092   1.6426   26.547   1.2801   26.314   1.2859   52.094   13.460   67.792   1.6574   92.950   13.009 -25.15818 13.11456 
1 1 1    2  -18   14 o   92.399   1.6925   48.884   1.7898   49.642   1.8057   6.3903   13.521   93.112   1.6945   43.621   17.587 49.49047 17.66892 
1 1 1    2  -17    0 o  175.251   5.0003  176.365   10.029  176.699   10.062  125.270  124.520  175.415   5.0119  128.920   52.852 46.49530 53.08920 
1 1 1    2  -17    1 o  184.211   3.8190  194.539   8.0512  195.266   8.0722   55.564  111.599  184.555   3.8218  111.365   48.050 73.18985 48.20167 
1 1 1    2  -17    2 o  175.852   3.2120  177.169   6.4643  177.169   6.4643   0.0000   0.0000  175.852   3.2120  ?   ?  0.000000 3.212035 
1 1 1    2  -17    4 o   93.220   3.2915   49.783   3.5116   49.645   3.5208   75.997   48.520   93.090   3.3048  108.148   34.643 -15.05836 34.79987 
1 1 1    2  -17    5 o   82.769   1.6685   39.213   1.5805   39.174   1.5816   67.857   42.838   82.728   1.6705  102.964   32.506 -20.23580 32.54871 
1 1 1    2  -17    6 o  153.833   0.9360  135.427   1.6478  135.427   1.6478   0.0000   0.0000  153.833   0.9360  ?   ?  0.000000 0.9359612 
1 1 1    2  -17    7 o   81.555   1.5762   38.070   1.4712   38.039   1.4722   59.256   38.853   81.522   1.5780   96.983   30.993 -15.46090 31.03310 
1 1 1    2  -17    8 o  111.175   1.0080   70.734   1.2826   70.770   1.2834   42.836   35.987  111.203   1.0084   85.393   29.870 25.80982 29.88687 
1 1 1    2  -17    9 o   89.635   30.418   49.332   37.227   0.0000   0.0000   49.332   37.227  ?   ?    89.635   30.418 0.000000 30.41818 
1 1 1    2  -17   10 o   99.054   1.0666   56.153   1.2091   56.882   1.2151 -17.0871   12.177   99.695   1.0650   27.689   13.288 72.00574 13.33073 
1 1 1    2  -17   13 o   63.132   3.0347   22.842   2.1926   24.292   2.2330 -16.1840   11.585   65.106   2.9968   26.945   12.939 38.16061 13.28146 
1 1 1    2  -17   14 o   62.366   4.1761   22.428   2.9635   25.477   3.0591 -24.1056   11.950   66.504   4.0383   24.627   12.113 41.87753 12.76848 
1 1 1    2  -17   15 o   40.563   7.7573   9.8355   3.4699   8.8878   3.6089   21.429   12.622   38.413   8.4397   58.860   17.472 -20.44698 19.40384 
1 1 1    2  -16    0 o  104.258   10.195   63.456   12.009   64.155   12.046 -49.7520  153.348  104.841   10.167  106.889   50.051 -2.048248 51.07303 
1 1 1    2  -16    1 o   76.216   11.146   34.319   9.4350   34.160   9.4618   62.382  125.463   76.020   11.212  120.866   51.522 -44.84583 52.72774 
1 1 1    2  -16    3 o  201.218   42.769  273.843   95.456   0.0000   0.0000  273.843   95.456  ?   ?   201.218   42.769 0.000000 42.76892 
1 1 1    2  -16    4 f  126.331   2.5812   91.373   3.7319   91.225   3.7384  133.356   63.044  126.229   2.5878  142.124   38.017 -15.89537 38.10532 
1 1 1    2  -16    5 o  195.631   1.7813  219.053   3.9882  219.047   3.9963  220.633   62.986  195.628   1.7849  188.008   30.303 7.620087 30.35563 
1 1 1    2  -16    6 o  261.353   4.2679  391.390   12.766  391.390   12.766   0.0000   0.0000  261.353   4.2679  ?   ?  0.000000 4.267908 
1 1 1    2  -16    7 o   15.494   7.4959  -6.6596   4.0651  -6.8097   4.1002   2.0003   31.139   15.500   7.5057   60.123   25.649 -44.62273 26.72484 
1 1 1    2  -16    8 o  119.694   55.632 -58.5582  183.836 -58.5582  183.836   0.0000   0.0000  119.694   55.632  ?   ?  0.000000 55.63180 
1 1 1    2  -16    9 o   33.826   6.6537   6.7980   2.4840   6.6947   2.4918   23.293   31.501   33.554   6.7232   71.903   27.475 -38.34977 28.28524 
1 1 1    2  -16   10 o  104.261   0.9740   62.208   1.1622   63.132   1.1709   0.4078   9.5763  105.033   0.9741   33.701   14.296 71.33163 14.32899 
1 1 1    2  -16   13 o   75.882   1.9063   32.964   1.6555   34.050   1.6745 -14.0426   11.017   77.122   1.8972   27.001   12.871 50.12060 13.01001 
1 1 1    2  -16   14 o   21.839   9.1305   0.5174   3.8173   2.7683   4.0332 -18.8331   11.826   25.926   9.8489   26.358   12.760 -0.4319706 16.11863 
1 1 1    2  -16   15 o   33.522   14.875  -3.3387   11.378 -32.3911  111.035  -3.0304   11.438   90.092   42.314   33.831   14.968 56.26070 44.88331 
1 1 1    2  -16   16 o   86.087   31.523   46.567   40.573   16.248   89.321   54.449   45.543   90.923   40.913   91.431   33.411 -0.5086746 52.82197 
1 1 1    2  -15    0 o  206.952   6.6935  245.995   15.853  245.188   15.911  356.842  186.400  206.608   6.7290  205.966   68.040 0.6418762 68.37160 
1 1 1    2  -15    1 o  214.881   5.7943  264.899   14.249  264.620   14.291  312.653  186.774  214.765   5.8144  195.902   68.075 18.86279 68.32304 
1 1 1    2  -15    2 o   51.629   15.175   15.772   9.5610   15.620   9.5944   37.466  114.734   51.430   15.226  115.514   49.256 -64.08411 51.55523 
1 1 1    2  -15    3 o  123.622   5.2552   87.612   7.4351   88.301   7.4672   8.0958   80.238  124.107   5.2573   94.198   40.693 29.90885 41.03094 
1 1 1    2  -15    4 o  279.877   35.749  490.549  111.891   0.0000   0.0000  490.549  111.891  ?   ?   279.877   35.749 0.000000 35.74922 
1 1 1    2  -15    5 o   85.497   3.1934   41.854   3.1247   41.796   3.1319   54.496   45.959   85.437   3.2031   97.576   33.777 -12.13894 33.92812 
1 1 1    2  -15    6 o  206.715   2.2600  244.594   5.3466  244.403   5.3638  274.122   66.814  206.635   2.2682  212.298   28.197 -5.663635 28.28821 
1 1 1    2  -15    8 o  393.748   7.9394  890.456   35.777  890.005   36.654  899.531  164.507  393.612   8.1369  378.894   38.471 14.71783 39.32219 
1 1 1    2  -15    9 o  135.145   0.8460  104.516   1.3085  104.551   1.3093   77.033   36.755  135.167   0.8464  111.261   28.683 23.90559 28.69511 
1 1 1    2  -15   10 o   62.313   1.3082   22.222   0.9330   22.456   0.9348 -38.1411   15.015   62.640   1.3039   25.765   12.831 36.87527 12.89668 
1 1 1    2  -15   12 o   65.844   1.7896   24.814   1.3486   25.495   1.3582 -22.8031   11.358   66.741   1.7781   24.272   11.913 42.46865 12.04465 
1 1 1    2  -15   13 o  152.959   5.3875  134.215   9.4310   0.0000   0.0000  134.215   9.4310  ?   ?   152.959   5.3875 0.000000 5.387501 
1 1 1    2  -15   14 o  182.546   5.1572  191.205   10.774  102.784   99.962  192.244   10.837  126.228   48.761  183.039   5.1734 -56.81183 49.03479 
1 1 1    2  -15   15 o  175.659   0.7835  176.580   1.5751  176.635   1.5759  125.825   47.710  175.686   0.7838  138.089   30.954 37.59685 30.96422 
1 1 1    2  -15   16 o  136.080   0.8704  105.975   1.3556  108.311   1.4131   78.995   4.8017  137.571   0.8975  117.384   3.5743 20.18700 3.685246 
1 1 1    2  -15   17 o  100.554   1.0084   57.869   1.1604   61.501   1.3225   45.717   2.4191  103.660   1.1148   89.341   2.3659 14.31865 2.615421 
1 1 1    2  -14    0 o  291.135   7.6043  486.890   25.337  484.208   25.517  674.161  213.219  290.321   7.6800  301.947   63.705 -11.62579 64.16617 
1 1 1    2  -14    1 o  295.170   6.8295  499.988   23.070  498.349   23.266  596.279  178.349  294.678   6.8988  293.955   55.037 0.7225647 55.46754 
1 1 1    2  -14    2 o  334.811   6.9823  643.262   26.755  643.077   27.077  650.878  173.882  334.752   7.0677  312.981   50.244 21.77036 50.73878 
1 1 1    2  -14    3 f  115.836   4.6706   76.873   6.1918   76.812   6.2059   90.281   91.969  115.790   4.6831  127.215   47.304 -11.42498 47.53534 
1 1 1    2  -14    4 o  252.124   4.1393  364.072   11.944  364.332   12.039  347.817   95.131  252.213   4.1709  236.336   36.335 15.87671 36.57370 
1 1 1    2  -14    5 o  369.393   38.278  845.776  159.473   0.0000   0.0000  845.776  159.473  ?   ?   369.393   38.278 0.000000 38.27816 
1 1 1    2  -14    6 o  233.007   2.8617  310.802   7.6311  311.184   7.6795  280.849   68.016  233.150   2.8781  215.684   28.232 17.46518 28.37876 
1 1 1    2  -14    7 o  228.230   2.6928  298.172   7.0337  298.329   7.0743  284.681   65.689  228.289   2.7077  217.713   26.939 10.57637 27.07471 
1 1 1    2  -14    8 o  163.835   0.7045  153.600   1.3209  153.633   1.3216  123.638   39.902  163.852   0.7048  142.819   25.341 21.03342 25.35043 
1 1 1    2  -14    9 o  496.374   49.562  1590.75  277.785   0.0000   0.0000  1590.75  277.785  ?   ?   496.374   49.562 0.000000 49.56181 
1 1 1    2  -14   10 o  149.644   0.7523  128.144   1.2883  128.273   1.2911   98.096   19.688  149.719   0.7535  129.659   13.464 20.06084 13.48514 
1 1 1    2  -14   11 o   53.137   3.0572   16.218   1.8513   16.360   1.8675   8.1668   14.064   53.369   3.0706   46.970   18.249 6.398602 18.50549 
1 1 1    2  -14   12 o  167.980   8.0729  162.057   15.520  175.003  162.378  161.938   15.591  165.321   62.567  167.915   8.1132 -2.593597 63.09034 
1 1 1    2  -14   13 o   56.724   3.0890   18.478   1.9978   18.478   1.9978   0.0000   0.0000   56.724   3.0890  ?   ?  0.000000 3.088996 
1 1 1    2  -14   14 o  188.671   0.7188  203.701   1.5520  203.701   1.5520   0.0000   0.0000  188.671   0.7188  ?   ?  0.000000 0.7187868 
1 1 1    2  -14   16 o   82.890   1.7739   39.330   1.6827   0.0000   0.0000   39.330   1.6827  ?   ?    82.890   1.7739 0.000000 1.773856 
1 1 1    2  -14   17 o  101.180   0.6696   58.584   0.7753   35.765   1.1994   74.967   1.0162   79.048   1.3258  114.454   0.7758 -35.40592 1.536082 
1 1 1    2  -14   18 o  173.729   0.5216  172.715   1.0370  134.390   1.5930  200.901   1.3661  153.239   0.9083  187.367   0.6371 -34.12775 1.109464 
1 1 1    2  -13    0 o  204.419   8.6756  240.042   20.296  237.922   20.369  534.755  240.157  203.508   8.7457  263.290   75.677 -59.78218 76.18036 
1 1 1    2  -13    1 o  164.011   7.1853  154.306   13.487  155.305   13.541   29.128  151.593  164.541   7.1907  129.828   56.009 34.71298 56.46864 
1 1 1    2  -13    2 o  362.955   7.8897  755.935   32.773  753.837   33.288  822.053  186.900  362.434   8.0254  359.916   46.459 2.517426 47.14679 
1 1 1    2  -13    3 o  330.979   6.2132  627.890   23.535  630.918   23.868  521.645  141.379  331.769   6.2861  287.569   44.387 44.20044 44.82979 
1 1 1    2  -13    4 o  392.441   42.969  956.821  189.833   0.0000   0.0000  956.821  189.833  ?   ?   392.441   42.969 0.000000 42.96895 
1 1 1    2  -13    5 o  142.849   1.0803  116.774   1.7661  116.768   1.7671  121.953   52.302  142.846   1.0809  140.238   33.117 2.607880 33.13450 
1 1 1    2  -13    6 o  435.404   42.725  1173.57  210.155   0.0000   0.0000  1173.57  210.155  ?   ?   435.404   42.725 0.000000 42.72470 
1 1 1    2  -13    7 o  401.555   8.3166  925.305   38.220  922.273   39.156  986.469  175.872  400.866   8.5348  401.533   38.753 -0.6665955 39.68171 
1 1 1    2  -13    8 o  206.836   1.4590  244.827   3.4537  244.810   3.4602  249.543   56.692  206.829   1.4618  204.896   24.672 1.932800 24.71574 
1 1 1    2  -13    9 o  180.896   0.7225  187.255   1.4957  187.243   1.4964  200.492   48.995  180.890   0.7228  183.548   23.890 -2.658524 23.90105 
1 1 1    2  -13   10 o  187.014   0.7136  200.136   1.5274  200.100   1.5280  248.140   55.746  186.997   0.7140  204.309   24.319 -17.31174 24.32952 
1 1 1    2  -13   11 o  194.823   15.043  220.662   33.281  432.707  355.263  218.784   33.428  234.426   91.541  193.960   15.180 40.46562 92.79134 
1 1 1    2  -13   12 o  372.102   8.0417  794.719   34.246  785.754   34.914  1022.12  175.840  369.968   8.2460  407.464   38.152 -37.49628 39.03274 
1 1 1    2  -13   13 o  184.079   0.7280  193.905   1.5336  193.905   1.5336   0.0000   0.0000  184.079   0.7280  ?   ?  0.000000 0.7279733 
1 1 1    2  -13   14 o  216.554   1.7521  268.395   4.3424  268.395   4.3424   0.0000   0.0000  216.554   1.7521  ?   ?  0.000000 1.752122 
1 1 1    2  -13   16 o  215.753   1.2204  266.400   3.0134  244.034   3.8383  302.334   4.8652  206.487   1.6242  229.825   1.8497 -23.33783 2.461603 
1 1 1    2  -13   17 o  265.284   4.8600  403.730   14.755  403.730   14.755   0.0000   0.0000  265.284   4.8600  ?   ?  0.000000 4.859952 
1 1 1    2  -13   18 f  205.537   0.9494  241.770   2.2333   0.0000   0.0000  241.770   2.2333  ?   ?   205.537   0.9494 0.000000 0.9494057 
1 1 1    2  -13   19 o  171.963   23.770  187.188   45.529  187.188   45.529   0.0000   0.0000  171.963   23.770  ?   ?  0.000000 23.76994 
1 1 1    2  -12    0 o  238.372   6.9945  325.862   19.081  326.598   19.171  247.953  197.209  238.639   7.0196  191.821   69.611 46.81818 69.96409 
1 1 1    2  -12    1 o  143.926   9.4471  119.488   15.474  119.087   15.526  179.464  189.925  143.677   9.4958  174.722   67.291 -31.04536 67.95779 
1 1 1    2  -12    2 o  311.749   6.8624  557.175   24.484  556.098   24.759  604.914  164.784  311.440   6.9463  308.468   48.259 2.972198 48.75664 
1 1 1    2  -12    4 o  293.891   5.1075  494.704   17.179  496.616   17.391  418.004  110.135  294.455   5.1608  261.338   37.931 33.11722 38.28094 
1 1 1    2  -12    5 o  548.362   53.560  1902.41  331.838   0.0000   0.0000  1902.41  331.838  ?   ?   548.362   53.560 0.000000 53.56012 
1 1 1    2  -12    6 o  187.294   0.7819  200.735   1.6760  200.744   1.6769  192.764   51.371  187.298   0.7823  179.883   25.683 7.414505 25.69444 
1 1 1    2  -12    7 o  259.481   4.0076  385.488   11.901  385.204   12.029  398.592   81.791  259.384   4.0522  259.186   28.020 0.1982727 28.31132 
1 1 1    2  -12    8 o  220.337   2.3878  277.859   6.0212  277.691   6.0487  296.289   63.187  220.269   2.3995  223.858   25.095 -3.588501 25.20987 
1 1 1    2  -12    9 o  458.356   44.058  1294.36  228.264   0.0000   0.0000  1294.36  228.264  ?   ?   458.356   44.058 0.000000 44.05765 
1 1 1    2  -12   10 o  372.622   7.4574  796.175   31.802  794.560   32.529  831.126  151.287  372.225   7.6360  370.669   36.122 1.556519 36.92019 
1 1 1    2  -12   11 o  330.099   5.0834  624.162   19.204  571.610   21.746  810.369   40.934  315.833   6.0162  375.651   9.5214 -59.81836 11.26283 
1 1 1    2  -12   12 o  300.727   4.8562  518.006   16.713  566.571   20.227  413.487   29.674  314.457   5.6205  268.295   9.6640 46.16144 11.17961 
1 1 1    2  -12   13 f  377.321   7.6953  816.799   33.230  816.799   33.230   0.0000   0.0000  377.321   7.6953  ?   ?  0.000000 7.695254 
1 1 1    2  -12   14 o  257.741   3.3581  380.336   9.9056  380.336   9.9056   0.0000   0.0000  257.741   3.3581  ?   ?  0.000000 3.358144 
1 1 1    2  -12   15 o  267.375   3.0530  409.284   9.3421  394.233   13.055  425.084   13.375  262.345   4.3480  272.421   4.2899 -10.07538 6.108058 
1 1 1    2  -12   16 f  160.058   0.9566  146.604   1.7522  146.604   1.7522   0.0000   0.0000  160.058   0.9566  ?   ?  0.000000 0.9565698 
1 1 1    2  -12   17 o  322.912   33.470  656.513  121.893  656.513  121.893   0.0000   0.0000  322.912   33.470  ?   ?  0.000000 33.46960 
1 1 1    2  -12   19 o   59.141   0.9940   20.017   0.6727   15.705   22.106   20.021   0.6731   59.324   22.926   59.146   0.9943 0.1776772 22.94797 
1 1 1    2  -11    0 o  271.425   7.8005  422.787   24.231  427.799   24.472  172.330  173.002  273.026   7.8320  168.712   64.405 104.3142 64.87978 
1 1 1    2  -11    1 o  432.476   9.6737  1074.81   47.880  1074.54   48.801  1081.65  247.635  432.387   9.8618  405.977   54.690 26.41046 55.57193 
1 1 1    2  -11    3 o  132.138   6.7299  100.353   10.144  101.773   10.221   7.6976   82.556  133.072   6.7333   97.521   41.687 35.55084 42.22761 
1 1 1    2  -11    4 o  103.444   5.4698   61.471   6.4525   61.811   6.4772   17.222   73.923  103.730   5.4756   96.125   40.183 7.604652 40.55466 
1 1 1    2  -11    5 o  437.174   43.437  1173.70  214.449   0.0000   0.0000  1173.70  214.449  ?   ?   437.174   43.437 0.000000 43.43692 
1 1 1    2  -11    6 o  242.014   3.1816  335.267   8.8123  335.762   8.8831  304.611   69.922  242.192   3.2049  226.427   27.551 15.76518 27.73662 
1 1 1    2  -11    7 o  502.247   10.972  1448.74   63.064  1448.74   63.064   0.0000   0.0000  502.247   10.972  ?   ?  0.000000 10.97156 
1 1 1    2  -11    9 o  240.284   3.0783  330.475   8.4652  330.564   8.5313  324.849   68.137  240.315   3.1019  234.622   25.802 5.692871 25.98770 
1 1 1    2  -11   10 o  273.676   4.1758  428.825   13.079  429.533   13.250  401.837   81.787  273.900   4.2268  260.468   27.869 13.43274 28.18779 
1 1 1    2  -11   11 o  214.375   1.7841  263.005   4.3772  263.013   4.3894  261.559   58.766  214.378   1.7891  210.218   24.911 4.160416 24.97516 
1 1 1    2  -11   12 o  162.831   0.5755  151.722   1.0724  151.519   1.0739  223.346   20.165  162.722   0.5767  197.275   8.9315 -34.55293 8.950080 
1 1 1    2  -11   13 o   63.107   1.0326   22.790   0.7458   22.932   0.7484   2.6036   8.9191   63.304   1.0330   34.823   14.195 28.48069 14.23286 
1 1 1    2  -11   14 o  138.826   0.7605  110.286   1.2082  110.286   1.2082   0.0000   0.0000  138.826   0.7605  ?   ?  0.000000 0.7604772 
1 1 1    2  -11   17 o   40.802   1.8981   9.5288   0.8863  -5.3001   17.008   9.5692   0.8875   41.121   18.219   40.889   1.8966 0.2320633 18.31769 
1 1 1    2  -11   19 o  115.692   32.770   88.829   45.361   88.829   45.361   0.0000   0.0000  115.692   32.770  ?   ?  0.000000 32.76968 
1 1 1    2  -11   22 o  126.701   1.1258   91.885   1.6325  102.018   64.990   91.879   1.6330  113.126   40.091  126.697   1.1262 -13.57087 40.10705 
1 1 1    2  -10    0 o  271.343   7.9470  422.858   24.678  422.858   24.678   0.0000   0.0000  271.343   7.9470  ?   ?  0.000000 7.946957 
1 1 1    2  -10    1 o  135.423   49.218  108.977   98.639   0.0000   0.0000  108.977   98.639  ?   ?   135.423   49.218 0.000000 49.21769 
1 1 1    2  -10    2 o   42.334   16.764   5.7203   12.061   6.7905   12.215 -35.9029   76.180   43.532   16.981   81.553   37.128 -38.02106 40.82705 
1 1 1    2  -10    3 f  339.926   6.2682  662.483   24.385  667.976   24.831  513.498  129.316  341.323   6.3566  286.046   40.645 55.27722 41.13922 
1 1 1    2  -10    4 o  155.358   2.8583  138.163   5.0821  138.515   5.1011   91.080   58.962  155.556   2.8654  122.012   38.078 33.54356 38.18542 
1 1 1    2  -10    5 o  187.714   1.8141  201.660   3.8972  201.478   3.9028  265.153   72.972  187.630   1.8175  209.049   31.477 -21.42004 31.52917 
1 1 1    2  -10    6 o  292.203   4.7208  488.976   15.787  490.608   16.028  435.916   91.387  292.687   4.7849  270.121   30.072 22.56616 30.45038 
1 1 1    2  -10    8 o  208.678   1.6225  249.204   3.8750  249.083   3.8836  276.307   58.091  208.627   1.6266  216.681   23.819 -8.053482 23.87415 
1 1 1    2  -10    9 o  143.892   0.5556  118.479   0.9149  118.476   0.9153  122.591   33.487  143.890   0.5558  144.041   20.926 -0.1509552 20.93315 
1 1 1    2  -10   10 o  183.339   0.6022  192.345   1.2635  192.365   1.2641  169.678   42.540  183.348   0.6024  169.598   22.470 13.75038 22.47851 
1 1 1    2  -10   11 o  632.360   14.193  2301.54  102.712  2292.16  106.062  2443.09  411.928  630.939   14.688  621.315   58.624 9.624207 60.43616 
1 1 1    2  -10   12 f  203.006   32.834  249.445   73.680   0.0000   0.0000  249.445   73.680  ?   ?   203.006   32.834 0.000000 32.83430 
1 1 1    2  -10   14 f  290.383   29.252  502.878   95.889  502.878   95.889   0.0000   0.0000  290.383   29.252  ?   ?  0.000000 29.25180 
1 1 1    2  -10   15 o   60.515   0.5473   20.955   0.3790   13.414   13.450   20.961   0.3792   51.515   18.240   60.523   0.5474 -9.008232 18.24863 
1 1 1    2  -10   16 o  220.702   25.141  290.350   62.367  290.350   62.367   0.0000   0.0000  220.702   25.141  ?   ?  0.000000 25.14055 
1 1 1    2  -10   18 o  135.050   32.363  115.873   49.365  115.873   49.365   0.0000   0.0000  135.050   32.363  ?   ?  0.000000 32.36255 
1 1 1    2  -10   20 o   41.828   7.8994   10.418   3.6429   22.153   56.680   10.369   3.6504   83.325   35.031   41.723   7.9350 41.60274 35.91846 
1 1 1    2  -10   22 o   72.152   5.7182   30.171   4.6831 -15.5725   44.969   30.673   4.7087   61.359   28.157   72.755   5.7007 -11.39643 28.72827 
1 1 1    2  -10   23 o   21.831   9.9553  -3.3643   5.5058   0.0000   0.0000  -3.3643   5.5058  ?   ?    21.831   9.9553 0.000000 9.955333 
1 1 1    2   -9    0 o  163.718   52.811  192.394  112.607   0.0000   0.0000  192.394  112.607  ?   ?   163.718   52.811 0.000000 52.81079 
1 1 1    2   -9    1 o   81.233   36.200 -12.8243   68.112   0.0000   0.0000 -12.8243   68.112  ?   ?    81.233   36.200 0.000000 36.19960 
1 1 1    2   -9    2 o   65.169   13.141   25.466   9.4626   23.439   9.5772  108.646   61.347   62.382   13.782  129.328   38.549 -66.94586 40.93846 
1 1 1    2   -9    3 o   67.947   11.698   27.399   8.7687   27.652   8.8961   18.746   51.999   68.244   11.818   82.591   34.041 -14.34714 36.03375 
1 1 1    2   -9    4 o  220.460   3.4922  278.322   8.8109  279.038   8.8882  237.698   66.940  220.742   3.5183  196.289   30.813 24.45244 31.01341 
1 1 1    2   -9    5 o  222.459   24.272  295.132   60.792   0.0000   0.0000  295.132   60.792  ?   ?   222.459   24.272 0.000000 24.27209 
1 1 1    2   -9    6 o  125.026   0.8470   89.451   1.2119   89.462   1.2121   48.761   71.961  125.034   0.8470  105.888   41.241 19.14613 41.24933 
1 1 1    2   -9    7 o  393.834   8.0511  889.803   36.288  889.803   36.288   0.0000   0.0000  393.834   8.0511  ?   ?  0.000000 8.051064 
1 1 1    2   -9    8 o  310.137   5.5830  550.980   19.816  550.980   19.816   0.0000   0.0000  310.137   5.5830  ?   ?  0.000000 5.582951 
1 1 1    2   -9    9 o  101.058   0.5036   58.441   0.5825   58.431   0.5827   71.627   21.735  101.050   0.5039  109.977   17.883 -8.927185 17.89048 
1 1 1    2   -9   10 o  186.418   0.6101  198.861   1.3016  198.857   1.3021  203.543   47.181  186.417   0.6103  185.971   22.635 0.4453888 22.64314 
1 1 1    2   -9   15 o  377.297   7.8883  816.560   34.061  949.714  165.552  810.674   34.806  395.517   37.004  375.911   8.0904 19.60611 37.87804 
1 1 1    2   -9   16 o  287.970   3.4206  474.768   11.273  272.353   70.337  480.105   11.421  212.313   29.765  289.583   3.4461 -77.26978 29.96423 
1 1 1    2   -9   19 o  324.916   5.3400  605.439   19.857  474.707  105.162  610.273   20.221  274.269   34.250  326.200   5.4164 -51.93048 34.67517 
1 1 1    2   -9   21 o   56.183   4.0174   18.198   2.5661   57.502   45.413   18.072   2.5702   94.556   33.513   55.986   4.0386 38.57085 33.75524 
1 1 1    2   -9   22 o  152.650   1.1232  133.373   1.9622   97.860   45.496  133.440   1.9640  116.956   32.711  152.688   1.1239 -35.73177 32.72982 
1 1 1    2   -9   23 o  169.785   1.4542  165.036   2.8256   71.637   50.567  165.329   2.8301   98.153   35.302  169.936   1.4552 -71.78262 35.33175 
1 1 1    2   -8    0 o  125.245   43.292  102.151   75.489   0.0000   0.0000  102.151   75.489  ?   ?   125.245   43.292 0.000000 43.29229 
1 1 1    2   -8    1 o  121.804   40.285   95.820   65.338   0.0000   0.0000   95.820   65.338  ?   ?   121.804   40.285 0.000000 40.28516 
1 1 1    2   -8    2 o  135.505   41.314  122.117   69.882   0.0000   0.0000  122.117   69.882  ?   ?   135.505   41.314 0.000000 41.31424 
1 1 1    2   -8    3 o   69.672   30.469  -3.8967   46.148   0.0000   0.0000  -3.8967   46.148  ?   ?    69.672   30.469 0.000000 30.46929 
1 1 1    2   -8    4 o   36.575   13.698   5.8355   7.7386   5.7505   7.8581   8.5685   44.547   36.628   13.786   73.421   30.972 -36.79304 33.90136 
1 1 1    2   -8    5 f   20.005   9.4853  -7.0938   5.8260  -6.8478   5.8800 -20.3020   43.089   20.302   9.5972   61.954   28.096 -41.65206 29.69012 
1 1 1    2   -8    6 o  178.311   0.7658  181.946   1.5627  181.946   1.5627   0.0000   0.0000  178.311   0.7658  ?   ?  0.000000 0.7657532 
1 1 1    2   -8    7 o   58.361   0.8899   19.491   0.5944   19.511   0.5948   6.9699   14.576   58.392   0.8901   46.526   18.427 11.86571 18.44837 
1 1 1    2   -8    8 o  102.190   0.4585   59.758   0.5363   59.758   0.5365   59.587   19.401  102.191   0.4587   99.977   17.599 2.213760 17.60482 
1 1 1    2   -8    9 o  222.368   2.5260  283.016   6.4284  282.532   6.4601  332.028   65.019  222.177   2.5406  237.230   24.291 -15.05316 24.42324 
1 1 1    2   -8   14 o  322.959   25.416  612.654   93.180  612.654   93.180   0.0000   0.0000  322.959   25.416  ?   ?  0.000000 25.41560 
1 1 1    2   -8   15 o   16.031   5.7081   1.2551   1.3189   17.216   24.589   1.2091   1.3208   64.012   24.318   15.885   5.7062 48.12763 24.97836 
1 1 1    2   -8   16 f  286.141   3.9226  468.813   12.845  350.019   73.284  472.579   13.047  242.430   26.865  287.286   3.9684 -44.85590 27.15685 
1 1 1    2   -8   17 o  280.718   74.006  584.444  241.138  584.444  241.138   0.0000   0.0000  280.718   74.006  ?   ?  0.000000 74.00629 
1 1 1    2   -8   18 o  135.883   0.9319  105.662   1.4493   80.598   41.941  105.692   1.4502  113.841   31.244  135.903   0.9324 -22.06157 31.25815 
1 1 1    2   -8   20 o   60.737   4.6656   21.276   3.2183   23.845   31.238   21.249   3.2355   71.656   27.365   60.694   4.6945 10.96183 27.76428 
1 1 1    2   -8   21 o  127.497   1.2738   93.038   1.8586   0.0000   0.0000   93.038   1.8586  ?   ?   127.497   1.2738 0.000000 1.273765 
1 1 1    2   -8   22 f   48.852   9.7695   14.364   5.2712   13.137   34.474   14.394   5.3339   65.593   27.432   48.883   9.8743 16.71042 29.15533 
1 1 1    2   -8   23 o  102.573   8.5231   61.594   9.9146   9.8628  101.449   62.093   9.9623   89.093   41.382  102.988   8.5290 -13.89545 42.25130 
1 1 1    2   -8   24 o   37.326   11.617   8.2567   5.4921   32.421   44.032   7.8748   5.5353   76.250   31.364   36.673   11.696 39.57705 33.47344 
1 1 1    2   -8   25 o   23.569   10.705  -3.3425   6.2864   0.0000   0.0000  -3.3425   6.2864  ?   ?    23.569   10.705 0.000000 10.70519 
1 1 1    2   -7    0 o  197.083   37.417  248.998   81.309   0.0000   0.0000  248.998   81.309  ?   ?   197.083   37.417 0.000000 37.41721 
1 1 1    2   -7    1 o   83.043   31.410   32.519   40.911   0.0000   0.0000   32.519   40.911  ?   ?    83.043   31.410 0.000000 31.41040 
1 1 1    2   -7    2 o  281.284   38.870  501.070  121.784   0.0000   0.0000  501.070  121.784  ?   ?   281.284   38.870 0.000000 38.86979 
1 1 1    2   -7    3 o  209.033   36.636  276.742   84.450   0.0000   0.0000  276.742   84.450  ?   ?   209.033   36.636 0.000000 36.63630 
1 1 1    2   -7    5 o  210.700   1.6573  254.083   3.9963  254.083   3.9963   0.0000   0.0000  210.700   1.6573  ?   ?  0.000000 1.657271 
1 1 1    2   -7    7 o  419.652   5.9880  1010.10   28.759  1010.92   29.477  993.860  131.117  419.798   6.1353  405.309   28.447 14.48962 29.10110 
1 1 1    2   -7    8 o  290.291   4.7272  482.820   15.705  483.462   15.952  462.578   89.542  290.479   4.7986  276.676   28.696 13.80243 29.09436 
1 1 1    2   -7   16 f  291.481   8.7480  487.622   29.182  408.682  197.735  489.379   29.505  241.501   68.423  291.998   8.8292 -50.49687 68.99057 
1 1 1    2   -7   17 o  197.022   1.1783  222.138   2.6568  141.870   66.532  222.266   2.6590  149.838   38.570  197.079   1.1789 -47.24101 38.58815 
1 1 1    2   -7   18 o  209.800   32.259  270.302   74.976  270.302   74.976   0.0000   0.0000  209.800   32.259  ?   ?  0.000000 32.25926 
1 1 1    2   -7   19 o   96.538   3.0451   53.360   3.3643   81.360   47.361   53.218   3.3728  114.041   33.843   96.409   3.0569 17.63148 33.98075 
1 1 1    2   -7   20 o  139.546   1.9872  111.465   3.1736  101.516   48.655  111.508   3.1804  125.348   33.337  139.572   1.9910 -14.22382 33.39689 
1 1 1    2   -7   21 o  130.536   34.145  114.891   51.593  114.891   51.593   0.0000   0.0000  130.536   34.145  ?   ?  0.000000 34.14495 
1 1 1    2   -7   22 o   27.576   13.017 -11.5881   10.744  -1.1717   80.341 -11.7778   10.842   84.518   38.343   27.655   13.061 56.86340 40.50641 
1 1 1    2   -7   23 o  123.703   3.8100   87.847   5.3939   36.336   44.641   88.610   5.4337   80.070   32.072  124.239   3.8216 -44.16856 32.29873 
1 1 1    2   -7   24 o   18.867   9.2669 -13.7342   6.9144   42.565   40.740 -15.4040   7.0161   80.322   31.101   18.402   9.0948 61.92019 32.40320 
1 1 1    2   -7   25 o   67.504   9.1338   27.221   6.8752 -30.9729   42.601   28.777   6.9665   53.141   25.325   69.488   8.9695 -16.34666 26.86676 
1 1 1    2   -6    0 o  352.337   5.9622  711.567   24.042  713.578   24.403  645.136  140.281  352.826   6.0434  322.657   38.765 30.16891 39.23335 
1 1 1    2   -6    1 o  160.805   0.7614  147.972   1.4012  147.990   1.4017  121.948   53.282  160.815   0.7616  139.857   33.689 20.95766 33.69734 
1 1 1    2   -6    2 o  182.579   0.7324  190.758   1.5303  190.771   1.5308  169.768   60.440  182.586   0.7326  165.733   33.025 16.85252 33.03309 
1 1 1    2   -6    3 o  121.529   0.7679   84.516   1.0681   84.514   1.0684   88.330   44.268  121.527   0.7682  119.451   31.814 2.076492 31.82284 
1 1 1    2   -6    4 o  212.717   34.763  279.515   81.705   0.0000   0.0000  279.515   81.705  ?   ?   212.717   34.763 0.000000 34.76303 
1 1 1    2   -6    5 o   10.529   5.2181  -5.6239   2.3679  -5.7638   2.3910   1.5097   17.074   10.526   5.2211   45.476   19.178 -34.94994 19.87621 
1 1 1    2   -6    7 o  484.986   10.826  1356.07   60.092  1344.87   61.726  1559.15  262.887  482.864   11.170  486.129   47.873 -3.264893 49.15886 
1 1 1    2   -6   11 o  200.215   0.6008  229.386   1.3767  229.265   49.494  229.386   1.3772  197.217   22.321  200.215   0.6011 -2.998581 22.32951 
1 1 1    2   -6   12 o  156.619   0.3989  140.365   0.7150  103.794   26.820  140.391   0.7152  132.830   18.115  156.633   0.3990 -23.80324 18.11979 
1 1 1    2   -6   13 o  564.253   35.854  1893.64  230.332  1893.64  230.332   0.0000   0.0000  564.253   35.854  ?   ?  0.000000 35.85432 
1 1 1    2   -6   14 o  178.299   27.491  189.781   54.294  189.781   54.294   0.0000   0.0000  178.299   27.491  ?   ?  0.000000 27.49096 
1 1 1    2   -6   15 o  111.062   10.394   71.437   13.057   78.462  142.481   71.377   13.113  142.038   57.155  111.009   10.444 31.02979 58.10099 
1 1 1    2   -6   16 o  244.090   4.3620  341.174   12.185  499.295  110.048  339.211   12.261  287.474   34.115  243.385   4.4017 44.08868 34.39775 
1 1 1    2   -6   17 o  166.642   2.3429  158.943   4.4682  270.518   78.268  158.578   4.4755  210.127   33.684  166.451   2.3494 43.67595 33.76621 
1 1 1    2   -6   18 o  357.522   5.8583  732.671   23.970   0.0000   0.0000  732.671   23.970  ?   ?   357.522   5.8583 0.000000 5.858280 
1 1 1    2   -6   19 o  106.809   4.6280   65.362   5.6572   70.780   57.438   65.309   5.6848  109.745   37.773  106.765   4.6526 2.980095 38.05842 
1 1 1    2   -6   21 o  106.864   7.4789   66.057   9.0890   11.601   87.356   66.653   9.1386   94.968   41.716  107.346   7.4856 -12.37841 42.38239 
1 1 1    2   -6   22 o   79.723   14.089   38.511   12.385   34.141   53.505   38.758   12.731   85.143   34.745   79.876   14.459 5.267570 37.63330 
1 1 1    2   -6   23 o  130.630   9.1331   99.862   13.568   86.368   61.968  100.541   13.905  105.750   38.922  131.012   9.3352 -25.26134 40.02619 
1 1 1    2   -6   24 o   23.045   11.688 -55.2323   15.819   45.301  121.057 -56.9789   15.956   94.180   44.218   22.937   11.644 71.24303 45.72517 
1 1 1    2   -6   25 o  159.498   3.8240  146.273   6.9803  210.910  137.586  146.106   6.9893  114.725   51.263  159.406   3.8312 -44.68114 51.40591 
1 1 1    2   -6   26 o   27.178   12.268  -3.3084   8.1059   41.648  130.615  -3.4822   8.1216   83.066   40.692   27.077   12.246 55.98909 42.49489 
1 1 1    2   -5    0 o   99.307   0.8315   56.434   0.9450   56.434   0.9450   0.0000   0.0000   99.307   0.8315  ?   ?  0.000000 0.8314787 
1 1 1    2   -5    1 f  176.558   0.6658  178.380   1.3454  178.383   1.3457  173.598   62.375  176.559   0.6660  168.360   33.550 8.199036 33.55708 
1 1 1    2   -5    2 o  367.670   7.2995  774.890   30.715  773.909   31.269  801.869  163.968  367.425   7.4360  363.048   40.135 4.377014 40.81797 
1 1 1    2   -5    5 f   58.085   0.8664   19.307   0.5760   19.300   0.5761   31.347   24.120   58.075   0.8668   74.547   24.468 -16.47208 24.48362 
1 1 1    2   -5    6 o  149.479   34.245  139.484   57.325  139.484   57.325   0.0000   0.0000  149.479   34.245  ?   ?  0.000000 34.24463 
1 1 1    2   -5   10 o  174.771   0.5372  174.789   1.0745  205.686   43.842  174.770   1.0748  186.201   20.937  174.762   0.5374 11.43919 20.94374 
1 1 1    2   -5   11 o  161.484   0.3929  149.221   0.7262  153.306   31.128  149.218   0.7264  161.807   17.067  161.482   0.3930 0.3244324 17.07158 
1 1 1    2   -5   12 o  172.098   0.4688  169.482   0.9232  173.769   36.582  169.479   0.9235  172.205   18.871  172.096   0.4689 0.1086578 18.87689 
1 1 1    2   -5   13 o  183.969   22.838  199.539   47.050  199.539   47.050   0.0000   0.0000  183.969   22.838  ?   ?  0.000000 22.83797 
1 1 1    2   -5   14 f  258.418   5.0873  382.411   15.046  414.183  121.885  381.920   15.162  259.649   42.487  258.250   5.1299 1.398468 42.79565 
1 1 1    2   -5   16 o  251.096   3.3265  360.927   9.5593  362.673   89.864  360.907   9.6138  245.146   32.857  251.088   3.3456 -5.942795 33.02719 
1 1 1    2   -5   17 o  461.092   7.1346  1219.20   37.649  1291.47  191.746  1216.31   38.397  460.967   36.649  460.523   7.2853 0.4441833 37.36579 
1 1 1    2   -5   18 o  474.471   7.1894  1291.46   39.039  1218.45  197.195  1294.44   39.827  443.751   39.233  474.995   7.3265 -31.24359 39.91161 
1 1 1    2   -5   19 o  246.931   35.481  379.999   97.388  379.999   97.388   0.0000   0.0000  246.931   35.481  ?   ?  0.000000 35.48057 
1 1 1    2   -5   20 o  165.117   3.0950  156.117   5.8487  155.584   70.114  156.121   5.8691  153.633   39.620  165.119   3.1058 -11.48590 39.74127 
1 1 1    2   -5   21 o   68.699   9.8267   27.802   7.5059  -3.4019   59.223   28.312   7.5669   77.511   34.187   69.341   9.8088 8.169899 35.56656 
1 1 1    2   -5   22 o  166.400   39.248  200.058   73.531  200.058   73.531   0.0000   0.0000  166.400   39.248  ?   ?  0.000000 39.24820 
1 1 1    2   -5   23 o  134.380   4.7414  103.826   7.2918   59.269   59.937  104.495   7.3464   94.023   37.326  134.809   4.7616 -40.78647 37.62829 
1 1 1    2   -5   24 o  184.704   3.1537  195.757   6.6664  149.660   69.550  196.184   6.6972  128.256   41.518  184.903   3.1648 -56.64758 41.63821 
1 1 1    2   -5   25 o  112.265   4.9160   72.710   6.3162   90.211  125.346   72.665   6.3242   94.662   44.615  112.230   4.9238 -17.56780 44.88594 
1 1 1    2   -5   26 f   20.798   10.209 -15.8274   8.3491   37.644   58.410 -16.9427   8.4357   75.180   33.511   20.537   10.116 54.64360 35.00457 
1 1 1    2   -4    0 o  168.241   0.4850  161.970   0.9338  172.624   1.3505  152.210   1.2927  173.685   0.6794  163.093   0.6926 10.59277 0.9701685 
1 1 1    2   -4    2 o  216.118   1.9332  267.297   4.7815  269.488   78.520  267.289   4.7904  211.518   33.557  216.115   1.9368 -4.596817 33.61293 
1 1 1    2   -4    3 o  565.695   11.232  1837.36   72.715  1837.36   72.715   0.0000   0.0000  565.695   11.232  ?   ?  0.000000 11.23162 
1 1 1    2   -4    4 o  307.307   3.7191  540.609   13.080  572.112   18.802  511.066   18.208  316.076   5.1979  298.732   5.3258 17.34427 7.441900 
1 1 1    2   -4    5 o  358.718   4.6420  736.831   19.057  697.681   26.637  777.882   27.276  348.932   6.6703  368.457   6.4684 -19.52539 9.291543 
1 1 1    2   -4    6 o  272.693   4.9906  425.897   15.575  589.111  118.475  423.027   15.711  312.973   33.603  271.769   5.0514 41.20404 33.98023 
1 1 1    2   -4    7 o  264.515   2.9814  400.530   9.0253  284.102   62.307  403.025   9.1215  218.459   25.395  265.337   3.0038 -46.87776 25.57191 
1 1 1    2   -4    8 o  240.286   2.7450  330.519   7.5486  299.019   62.590  330.983   7.6041  223.741   24.864  240.454   2.7632 -16.71304 25.01710 
1 1 1    2   -4    9 o  287.745   29.492  504.063   95.748  504.063   95.748   0.0000   0.0000  287.745   29.492  ?   ?  0.000000 29.49197 
1 1 1    2   -4   11 o  263.691   22.864  411.682   68.317  411.682   68.317   0.0000   0.0000  263.691   22.864  ?   ?  0.000000 22.86420 
1 1 1    2   -4   12 o   98.513   0.8891   55.535   1.0024   34.778   28.294   55.561   1.0030   79.030   26.520   98.536   0.8894 -19.50537 26.53500 
1 1 1    2   -4   13 o  475.111   10.096  1296.05   54.896  1314.91  235.697  1294.97   56.448  462.265   45.127  474.866   10.387 -12.60083 46.30717 
1 1 1    2   -4   14 o  317.767   4.3234  578.131   15.723  595.531   99.537  577.685   15.923  317.910   27.633  317.642   4.3801 0.2675171 27.97788 
1 1 1    2   -4   15 o  261.279   3.4589  390.780   10.343  434.817   94.935  390.251   10.405  270.077   31.294  261.101   3.4819 8.975983 31.48718 
1 1 1    2   -4   16 o  275.075   65.463  512.978  203.104  512.978  203.104   0.0000   0.0000  275.075   65.463  ?   ?  0.000000 65.46324 
1 1 1    2   -4   17 o  183.449   2.7146  192.635   5.6992  136.960   87.574  192.872   5.7114  147.676   46.458  183.562   2.7187 -35.88623 46.53774 
1 1 1    2   -4   18 o  227.001   3.6984  295.063   9.6083  302.752  105.876  294.999   9.6481  216.803   44.171  226.976   3.7142 -10.17339 44.32681 
1 1 1    2   -4   19 o  248.009   4.5062  352.381   12.790  352.313  110.963  352.382   12.876  233.239   43.159  248.008   4.5365 -14.76868 43.39720 
1 1 1    2   -4   20 o   91.238   8.9963   48.364   9.2715   59.241   78.960   48.212   9.3361  110.045   43.105   91.081   9.0775 18.96389 44.05058 
1 1 1    2   -4   21 o   99.642   6.9759   57.354   7.9049   72.905   70.030   57.153   7.9558  110.627   41.250   99.459   7.0348 11.16747 41.84557 
1 1 1    2   -4   22 o   32.906   14.102  -0.1110   9.4911 -23.9644   65.252   0.4046   9.5931   73.435   33.779   33.518   14.266 39.91758 36.66845 
1 1 1    2   -4   23 o  180.926   4.3859  188.074   9.0815  114.228   67.055  189.454   9.1660  118.614   40.813  181.585   4.4106 -62.97031 41.05113 
1 1 1    2   -4   24 o   49.185   19.773   9.7419   17.036 -96.6826  109.303   12.392   17.247   73.014   36.050   51.400   20.142 21.61341 41.29545 
1 1 1    2   -4   25 f   37.832   13.106   8.0662   6.9207   47.038   61.253   7.5622   6.9653   81.523   35.385   37.131   13.129 44.39193 37.74218 
1 1 1    2   -4   26 o   23.492   10.956  -5.9956   7.2280  -8.7555   61.997  -5.9576   7.2776   64.246   30.599   23.620   11.008 40.62559 32.51913 
1 1 1    2   -3    0 o  212.665   1.3032  258.808   3.1718  241.241   4.1213  284.330   4.9676  205.317   1.7539  222.898   1.9473 -17.58156 2.620755 
1 1 1    2   -3    1 o  349.064   6.3968  697.922   25.554  641.444  142.948  699.787   25.973  326.824   38.987  349.525   6.4929 -22.70111 39.52427 
1 1 1    2   -3    2 o  637.954   13.726  2339.29  100.217   0.0000   0.0000  2339.29  100.217  ?   ?   637.954   13.726 0.000000 13.72638 
1 1 1    2   -3    3 o  370.581   4.8480  786.277   20.561  730.551   28.310  848.481   29.910  357.103   6.9271  384.857   6.7908 -27.75375 9.700530 
1 1 1    2   -3    4 o  544.860   7.7509  1701.28   48.332  1634.80   68.005  1769.13   68.704  533.693   11.134  555.236   10.812 -21.54254 15.51978 
1 1 1    2   -3    5 o  730.809   11.231  3066.26   93.937  3172.47  133.532  2962.20  132.172  742.187   15.721  717.054   16.106 25.13245 22.50659 
1 1 1    2   -3    6 o  284.012   4.8704  461.902   15.831  460.988   90.698  461.931   16.078  279.008   28.819  284.018   4.9463 -5.009949 29.24074 
1 1 1    2   -3    7 o  289.023   5.4394  478.519   17.992  623.690  109.707  474.507   18.239  323.678   29.955  287.803   5.5374 35.87411 30.46296 
1 1 1    2   -3    8 o  386.127   5.0507  854.143   22.319  769.283   30.825  947.664   32.360  366.207   7.3549  406.507   6.9556 -40.29910 10.12298 
1 1 1    2   -3   10 o  179.435   0.5878  184.243   1.2072   0.0000   0.0000  184.243   1.2072  ?   ?   179.435   0.5878 0.000000 0.5878452 
1 1 1    2   -3   11 o  182.880   0.6390  191.387   1.3375  180.368   44.798  191.397   1.3381  173.314   23.165  182.885   0.6393 -9.570755 23.17382 
1 1 1    2   -3   13 o  230.882   3.4427  305.167   9.0969  322.072   67.970  304.859   9.1794  233.047   25.924  230.764   3.4758 2.282867 26.15585 
1 1 1    2   -3   14 o  409.408   8.7415  961.466   40.958   0.0000   0.0000  961.466   40.958  ?   ?   409.408   8.7415 0.000000 8.741534 
1 1 1    2   -3   15 o  209.081   5.1934  250.355   12.427  280.125   93.988  249.826   12.537  213.046   40.017  208.858   5.2450 4.187912 40.35947 
1 1 1    2   -3   16 o  245.818   6.1154  346.220   17.204  294.338  120.527  347.299   17.382  213.998   50.097  246.199   6.1691 -32.20074 50.47577 
1 1 1    2   -3   17 o  244.379   75.501  438.779  232.473  438.779  232.473   0.0000   0.0000  244.379   75.501  ?   ?  0.000000 75.50117 
1 1 1    2   -3   18 o  159.537   4.7415  145.807   8.6571  117.062  134.008  145.927   8.6753  146.318   56.475  159.603   4.7495 -13.28535 56.67473 
1 1 1    2   -3   19 o  348.432   5.6235  695.996   22.425  696.466  181.581  695.989   22.598  323.162   50.771  348.425   5.6670 -25.26257 51.08596 
1 1 1    2   -3   20 o  261.985   4.6440  393.359   13.924  237.437  124.753  395.326   14.012  181.426   55.175  262.638   4.6616 -81.21196 55.37138 
1 1 1    2   -3   21 f  217.750   4.1401  271.762   10.317  180.736   96.442  272.815   10.377  157.925   48.603  218.171   4.1560 -60.24503 48.78029 
1 1 1    2   -3   22 o   28.917   12.909  -3.3030   8.7020   24.860   65.415  -3.8104   8.7800   87.388   37.226   28.685   12.874 58.70265 39.38896 
1 1 1    2   -3   23 o  ?   ?  -66.6666   10.971 -26.5740   97.637 -67.1793   11.041   82.808   39.134  ?   ?  0.000000 39.13424 
1 1 1    2   -3   24 o   49.946   12.274   15.469   6.9661   19.722   77.381   15.434   6.9945   80.603   36.969   49.882   12.324 30.72086 38.96883 
1 1 1    2   -3   25 o   20.248   9.9570 -15.9173   8.0594   31.647   60.318 -16.7819   8.1323   75.794   33.899   20.060   9.8909 55.73414 35.31276 
1 1 1    2   -3   26 o  112.299   6.1429   73.620   7.8651 -68.2193   68.057   75.540   7.9181   56.563   28.022  113.772   6.1034 -57.20934 28.67875 
1 1 1    2   -2    0 o  418.103   8.2881  1001.92   39.658  1004.72   40.555  940.799  189.635  418.672   8.4640  395.158   42.606 23.51385 43.43879 
1 1 1    2   -2    1 o  509.261   10.090  1487.52   58.810  1282.77  247.143  1499.81   60.549  459.536   47.687  511.330   10.347 -51.79367 48.79661 
1 1 1    2   -2    2 o  587.808   9.0635  1980.83   60.972  1932.95   85.987  2029.24   86.469  580.099   12.952  594.414   12.711 -14.31561 18.14707 
1 1 1    2   -2    3 o   66.517   0.6076   25.319   0.4625   0.0000   0.0000   25.319   0.4625  ?   ?    66.517   0.6076 0.000000 0.6075823 
1 1 1    2   -2    4 o  499.344   7.2859  1428.54   41.637  1558.44   59.913  1307.20   57.906  521.268   10.043  477.343   10.600 43.92566 14.60189 
1 1 1    2   -2    5 o  383.794   4.7381  843.328   20.811  880.516   29.723  807.562   29.149  392.065   6.6243  375.463   6.7836 16.60251 9.481447 
1 1 1    2   -2    6 o  697.622   10.558  2793.14   84.294  2854.81  119.448  2731.95  118.974  704.273   14.820  688.879   15.091 15.39398 21.15075 
1 1 1    2   -2    7 o  201.771   0.6375  232.966   1.4721  232.382   2.0297  233.614   2.1381  201.517   0.8801  202.050   0.9246 -0.5332794 1.276534 
1 1 1    2   -2    8 o  521.352   7.9799  1559.30   47.613  1401.23   66.202  1728.68   68.529  493.499   11.722  548.334   10.920 -54.83533 16.02016 
1 1 1    2   -2    9 o  607.612   13.753  2133.21   95.633   0.0000   0.0000  2133.21   95.633  ?   ?   607.612   13.753 0.000000 13.75256 
1 1 1    2   -2   10 o  175.632   0.6077  176.517   1.2215  153.827   39.628  176.539   1.2221  160.030   22.238  175.643   0.6079 -15.61339 22.24657 
1 1 1    2   -2   12 o  261.517   3.8249  391.657   11.448  352.238   78.422  392.515   11.572  241.307   28.976  261.802   3.8621 -20.49475 29.23232 
1 1 1    2   -2   13 o  328.295   5.8103  617.574   21.830  539.973  113.608  620.549   22.245  298.714   33.828  329.077   5.9065 -30.36285 34.34002 
1 1 1    2   -2   14 o  454.187   9.8748  1184.34   51.329   0.0000   0.0000  1184.34   51.329  ?   ?   454.187   9.8748 0.000000 9.874787 
1 1 1    2   -2   15 o  256.797   5.1813  377.677   15.227  338.944   98.647  378.622   15.412  235.488   37.888  257.116   5.2376 -21.62746 38.24804 
1 1 1    2   -2   16 o  293.122   6.2957  492.335   21.120  402.153  132.152  494.699   21.395  252.121   47.544  293.821   6.3625 -41.69991 47.96743 
1 1 1    2   -2   17 o  298.160   49.632  571.748  163.405  571.748  163.405   0.0000   0.0000  298.160   49.632  ?   ?  0.000000 49.63166 
1 1 1    2   -2   18 o  125.542   55.078   10.783  151.861   10.783  151.861   0.0000   0.0000  125.542   55.078  ?   ?  0.000000 55.07785 
1 1 1    2   -2   19 o  239.117   10.334  329.291   28.281  254.406  204.212  330.755   28.556  186.782   70.284  239.637   10.412 -52.85458 71.05089 
1 1 1    2   -2   20 o  104.474   10.932   63.675   12.877   30.969  157.513   63.895   12.920  126.572   55.794  104.653   10.950 21.91912 56.85814 
1 1 1    2   -2   21 o  184.915   4.8264  196.104   10.214   63.754  113.134  197.191   10.256  118.153   49.573  185.426   4.8328 -67.27315 49.80805 
1 1 1    2   -2   22 o   93.324   13.453   52.085   13.953  -7.0615  108.109   53.086   14.071   95.230   43.685   94.242   13.426 0.9880829 45.70103 
1 1 1    2   -2   23 o   95.412   12.320   54.599   13.138 -56.3894   83.510   57.416   13.304   72.537   34.807   97.945   12.128 -25.40758 36.85981 
1 1 1    2   -2   24 o   52.755   12.297   17.283   7.2874   53.245   68.874   16.876   7.3286   86.913   37.623   52.090   12.461 34.82312 39.63305 
1 1 1    2   -2   25 o   24.271   11.332  -6.5894   7.7661   41.074   69.932  -7.1846   7.8144   78.599   35.702   23.999   11.257 54.60000 37.43472 
1 1 1    2   -2   26 o   47.370   13.641   14.415   7.7963   30.170   73.255   14.234   7.8409   72.002   33.988   47.089   13.715 24.91307 36.65028 
1 1 1    2   -1    0 o  806.960   13.220  3741.25  122.091  3559.29  171.047  3930.24  174.324  785.406   19.029  825.524   18.451 -40.11792 26.50603 
1 1 1    2   -1    1 o   98.987   0.3880   56.069   0.4396   61.443   0.6350   51.124   0.6091  103.622   0.5355   94.521   0.5631 9.101013 0.7770307 
1 1 1    2   -1    2 o  491.144   7.3715  1382.02   41.434  1382.39   58.468  1381.64   58.726  490.913   10.407  490.775   10.456 0.1379089 14.75205 
1 1 1    2   -1    3 o  527.349   7.4630  1593.31   45.041  1588.44   63.647  1598.19   63.748  526.217   10.569  527.833   10.553 -1.615417 14.93519 
1 1 1    2   -1    4 o  553.543   11.482  1758.50   72.741   0.0000   0.0000  1758.50   72.741  ?   ?   553.543   11.482 0.000000 11.48241 
1 1 1    2   -1    5 o  158.991   0.3797  144.648   0.6910  153.876   1.0134  136.630   0.9446  163.983   0.5400  154.521   0.5342 9.462219 0.7595454 
1 1 1    2   -1    6 o  394.284   5.5803  890.273   25.181  877.118   35.462  903.651   35.762  391.206   7.9205  397.083   7.8693 -5.876953 11.16518 
1 1 1    2   -1    7 o  225.861   1.8402  291.941   4.7568  289.323   6.6900  294.617   6.7648  224.835   2.5999  226.883   2.6053 -2.047348 3.680658 
1 1 1    2   -1    8 o  236.761   2.0526  320.816   5.5617  285.019   7.4371  366.241   8.3776  223.143   2.9122  252.948   2.8940 -29.80484 4.105593 
1 1 1    2   -1    9 o  405.947   7.6264  945.674   35.431   0.0000   0.0000  945.674   35.431  ?   ?   405.947   7.6264 0.000000 7.626431 
1 1 1    2   -1   11 o  261.783   6.3591  393.277   19.052  393.277   19.052   0.0000   0.0000  261.783   6.3591  ?   ?  0.000000 6.359067 
1 1 1    2   -1   12 o  198.956   1.7832  226.551   4.0604  269.116   62.986  226.373   4.0688  210.992   26.681  198.878   1.7877 12.11397 26.74052 
1 1 1    2   -1   13 o  405.487   7.9529  943.489   36.906  868.967  165.916  947.368   37.855  375.525   39.183  406.293   8.1411 -30.76862 40.01967 
1 1 1    2   -1   14 o  607.755   13.073  2126.79   90.926  2025.77  359.608  2133.70   93.979  561.014   56.791  608.617   13.492 -47.60217 58.37211 
1 1 1    2   -1   15 o  529.184   12.009  1610.19   72.730  1792.51  319.108  1600.20   74.696  533.263   52.989  527.462   12.374 5.801331 54.41475 
1 1 1    2   -1   16 o  294.616   63.163  582.363  206.573  582.363  206.573   0.0000   0.0000  294.616   63.163  ?   ?  0.000000 63.16275 
1 1 1    2   -1   17 o  442.188   10.084  1123.83   51.033   0.0000   0.0000  1123.83   51.033  ?   ?   442.188   10.084 0.000000 10.08426 
1 1 1    2   -1   18 o  259.189   65.934  488.352  196.045  488.352  196.045   0.0000   0.0000  259.189   65.934  ?   ?  0.000000 65.93406 
1 1 1    2   -1   19 o  149.622   66.123   61.974  222.625   61.974  222.625   0.0000   0.0000  149.622   66.123  ?   ?  0.000000 66.12301 
1 1 1    2   -1   20 f  407.741   8.9059  957.158   41.558  816.757  209.266  962.923   42.403  337.502   56.151  408.924   9.0606 -71.42157 56.87739 
1 1 1    2   -1   21 o  185.983   8.9075  199.506   18.960  182.562  163.828  199.736   19.088  153.995   61.526  186.081   8.9631 -32.08669 62.17525 
1 1 1    2   -1   23 f   26.469   12.603 -12.6784   10.500  -1.9602   67.528 -12.9439   10.629   75.919   34.715   26.574   12.661 49.34439 36.95169 
1 1 1    2   -1   24 o   78.736   8.9832   36.837   7.9497   57.820   72.225   36.580   7.9983   87.370   38.166   78.426   9.0792 8.944519 39.23098 
1 1 1    2   -1   25 o   17.488   8.8084 -24.5165   8.0965   55.263   71.505 -25.5526   8.1489   80.580   36.400   17.313   8.7349 63.26698 37.43354 
1 1 1    2   -1   26 o   48.117   14.399   15.061   8.5465   15.878   77.831   15.051   8.5985   68.402   33.021   48.100   14.453 20.30185 36.04568 
1 1 1    2    0    0 o  249.133   2.1996  355.205   6.2715  371.905   9.1025  340.114   8.6531  254.908   3.1202  243.770   3.1016 11.13815 4.399508 
1 1 1    2    0    1 o   86.574   0.3842   42.888   0.3807   45.360   0.5484   40.589   0.5289   89.033   0.5382   84.221   0.5487 4.811821 0.7686043 
1 1 1    2    0    2 o  225.189   1.4557  290.190   3.7517  288.865   5.2695  291.553   5.3426  224.669   2.0494  225.712   2.0682 -1.042572 2.911648 
1 1 1    2    0    3 o  260.328   2.2814  387.847   6.7971  407.105   9.8656  370.445   9.3780  266.697   3.2323  254.406   3.2210 12.29097 4.563125 
1 1 1    2    0    4 o  532.643   8.2494  1625.90   50.287  1582.61   70.883  1669.76   71.353  525.094   11.795  539.390   11.559 -14.29645 16.51468 
1 1 1    2    0    5 o  455.108   9.2599  1187.52   48.230   0.0000   0.0000  1187.52   48.230  ?   ?   455.108   9.2599 0.000000 9.259900 
1 1 1    2    0    6 o   62.310   0.4983   22.217   0.3554   19.004   0.4916   25.735   0.5143   57.628   0.7454   67.062   0.6701 -9.433720 1.002324 
1 1 1    2    0    7 o  306.331   5.1409  537.373   18.023  494.527   96.979  538.906   18.343  288.963   29.750  306.764   5.2247 -17.80096 30.20547 
1 1 1    2    0    8 o  548.011   12.024  1727.46   75.410  1722.36   77.748  1808.46  309.822  547.107   12.417  535.685   51.158 11.42224 52.64380 
1 1 1    2    0    9 o  127.074   0.5519   92.403   0.8026   68.678   1.6803   99.416   0.9136  109.549   1.3403  131.808   0.6056 -22.25912 1.470735 
1 1 1    2    0   10 o  165.991   0.6998  157.671   1.3293  194.411   7.3969  156.445   1.3513  184.250   3.5079  165.344   0.7141 18.90576 3.579819 
1 1 1    2    0   11 f  116.995   0.7649   78.328   1.0241   81.543   7.7144   78.271   1.0332  119.234   5.6533  116.952   0.7720 2.282173 5.705789 
1 1 1    2    0   12 o  169.750   27.797  176.727   52.131  176.727   52.131   0.0000   0.0000  169.750   27.797  ?   ?  0.000000 27.79667 
1 1 1    2    0   13 o   31.027   11.254   4.5484   5.1540 -10.5096   42.064   4.7779   5.1931   65.007   28.735   31.462   11.313 33.54436 30.88161 
1 1 1    2    0   14 o   88.626   6.4007   45.251   6.4485   44.570   61.224   45.259   6.4846  100.002   38.281   88.630   6.4369 11.37240 38.81858 
1 1 1    2    0   16 o  686.933   15.874  2725.61  124.798   0.0000   0.0000  2725.61  124.798  ?   ?   686.933   15.874 0.000000 15.87431 
1 1 1    2    0   17 o  257.176   6.8503  379.276   20.162  416.023  184.026  378.829   20.284  242.723   64.964  257.021   6.8960 -14.29749 65.32924 
1 1 1    2    0   18 o  283.238   6.8867  460.277   22.323  340.366  165.819  462.491   22.528  216.573   63.067  283.913   6.9334 -67.33949 63.44714 
1 1 1    2    0   19 o  245.562   9.4706  347.123   26.616  558.236  239.689  344.488   26.781  259.170   75.926  244.613   9.5665 14.55656 76.52617 
1 1 1    2    0   20 o  127.559   57.886   8.3860  183.281   8.3860  183.281   0.0000   0.0000  127.559   57.886  ?   ?  0.000000 57.88606 
1 1 1    2    0   21 o  133.307   63.846 -36.8402  277.991 -36.8402  277.991   0.0000   0.0000  133.307   63.846  ?   ?  0.000000 63.84594 
1 1 1    2    0   22 o   70.210   18.654   30.798   15.244   96.018   74.341   27.935   15.575  114.948   42.572   67.033   19.274 47.91468 46.73136 
1 1 1    2    0   23 o   53.212   20.266   14.208   17.104  -9.7792   66.772   15.893   17.694   73.034   33.799   55.019   20.691 18.01501 39.62990 
1 1 1    2    0   24 o   59.754   21.320   22.547   18.408 -17.6071  123.377   23.461   18.617   79.993   39.260   60.618   21.460 19.37445 44.74255 
1 1 1    2    0   25 o   82.833   10.094   41.628   9.3708  -5.4118   79.295   42.294   9.4369   68.123   32.993   83.509   10.078 -15.38528 34.49796 
1 1 1    2    0   26 o   81.182   9.3150   40.041   8.4978   29.668   81.853   40.154   8.5440   68.784   33.362   81.277   9.3561 -12.49279 34.64939 
1 1 1    2    1    0 o  267.807   2.2314  410.450   6.8391  376.455   9.1204  454.122   10.337  256.463   3.1074  281.678   3.2067 -25.21414 4.465259 
1 1 1    2    1    1 o  626.518   14.522  2256.73  104.127  2638.71  434.178  2233.42  107.257  652.277   58.794  623.168   15.039 29.10919 60.68670 
1 1 1    2    1    2 o  250.444   3.4909  359.011   10.006  358.687   73.166  359.017   10.101  247.148   26.270  250.446   3.5240 -3.298004 26.50572 
1 1 1    2    1    3 o  369.550   7.0975  782.347   30.018  761.328  140.221  783.357   30.730  358.500   34.606  369.779   7.2614 -11.27893 35.35999 
1 1 1    2    1    4 o  516.750   10.863  1532.01   64.244  1492.42  261.581  1534.55   66.273  497.061   46.524  517.136   11.198 -20.07559 47.85304 
1 1 1    2    1    5 o  255.172   2.7380  372.657   7.9957  341.811   10.889  408.755   11.779  244.362   3.8935  267.223   3.8516 -22.86098 5.476692 
1 1 1    2    1    6 o  534.273   49.954  1745.34  301.901   0.0000   0.0000  1745.34  301.901  ?   ?   534.273   49.954 0.000000 49.95425 
1 1 1    2    1    7 o  576.151   8.7789  1903.71   57.886  1841.37   81.461  1967.29   82.271  565.983   12.576  585.074   12.287 -19.09094 17.58192 
1 1 1    2    1    8 o  356.600   4.7170  728.260   19.251  671.230   26.716  789.851   27.763  342.201   6.8216  371.234   6.5347 -29.03391 9.446508 
1 1 1    2    1    9 o  187.993   0.6716  202.237   1.4448   0.0000   0.0000  202.237   1.4448  ?   ?   187.993   0.6716 0.000000 0.6715544 
1 1 1    2    1   10 o  219.074   2.2108  274.718   5.5429   0.0000   0.0000  274.718   5.5429  ?   ?   219.074   2.2108 0.000000 2.210780 
1 1 1    2    1   11 o  242.318   2.8257  336.205   7.8364  311.932   12.934  350.284   9.8502  233.270   4.8447  247.301   3.4803 -14.03108 5.965235 
1 1 1    2    1   12 o  188.684   7.0197  204.380   15.158  204.380   15.158   0.0000   0.0000  188.684   7.0197  ?   ?  0.000000 7.019749 
1 1 1    2    1   13 f  169.798   1.0000  164.988   1.9433  173.514   58.569  164.979   1.9443  167.628   31.691  169.793   1.0006 -2.164703 31.70648 
1 1 1    2    1   14 o  438.263   9.0256  1102.74   45.270  1050.35  200.296  1105.56   46.472  411.376   43.188  438.785   9.2543 -27.40900 44.16851 
1 1 1    2    1   15 o  373.127   7.6231  798.400   32.553  761.375  163.626  799.926   33.217  351.747   41.442  373.468   7.7715 -21.72049 42.16426 
1 1 1    2    1   16 o  657.931   15.443  2500.34  116.279  2861.32  490.578  2478.85  119.690  650.381   66.860  654.886   15.970 -4.504150 68.74122 
1 1 1    2    1   17 o   72.291   16.710   31.500   13.548   1.3444  140.660   31.782   13.611  120.240   52.873   72.616   16.724 47.62440 55.45519 
1 1 1    2    1   18 o  208.301   7.7206  249.168   18.405  484.529  219.559  247.502   18.470  248.331   72.644  207.598   7.7741 40.73273 73.05891 
1 1 1    2    1   19 o  292.240   9.6629  491.976   32.318  1004.16  318.885  486.661   32.485  339.446   82.819  290.637   9.7665 48.80927 83.39318 
1 1 1    2    1   20 o  145.766   12.334  124.059   20.382   24.721  352.136  124.393   20.416  153.977   73.221  145.962   12.338 8.015030 74.25274 
1 1 1    2    1   21 o  135.789   55.659  129.805  138.073  129.805  138.073   0.0000   0.0000  135.789   55.659  ?   ?  0.000000 55.65949 
1 1 1    2    1   22 o   98.562   15.447   59.071   16.852   68.415   80.078   58.638   17.238  103.681   42.430   98.024   15.911 5.657120 45.31576 
1 1 1    2    1   23 o   73.090   20.530   35.122   17.881  -9.2375   69.106   38.305   18.511   73.027   33.997   76.197   20.693 -3.170898 39.79951 
1 1 1    2    1   24 o   90.116   18.720   54.122   18.676   45.717   74.915   54.679   19.285   80.673   36.763   90.226   19.262 -9.553230 41.50337 
1 1 1    2    1   25 o  130.640   14.696  109.325   21.591   65.924   80.815  112.660   22.405   78.149   36.510  132.282   15.068 -54.13355 39.49685 
1 1 1    2    1   26 f   40.516   19.102 -11.3108   23.014 -35.7348  141.021 -10.6425   23.327   65.001   33.150   40.999   19.300 24.00143 38.35924 
1 1 1    2    2    0 o  333.246   6.1082  635.999   23.296  636.618   23.774  621.075  116.740  333.402   6.2306  324.370   31.858 9.032135 32.46181 
1 1 1    2    2    1 o  379.684   6.0965  825.601   26.491  839.036   27.211  581.644  115.952  382.755   6.2119  313.524   32.801 69.23129 33.38414 
1 1 1    2    2    2 o  225.607   1.8785  291.277   4.8502  291.679   4.8694  240.686   54.625  225.762   1.8846  202.427   24.049 23.33498 24.12321 
1 1 1    2    2    3 o  137.717   0.5440  108.529   0.8574  108.498   0.8576  165.668   37.037  137.698   0.5442  168.331   19.592 -30.63341 19.59938 
1 1 1    2    2    4 o  545.432   11.509  1707.40   71.842  1711.63   74.194  1643.89  287.599  546.054   11.872  520.323   48.869 25.73114 50.29066 
1 1 1    2    2    5 o  779.769   12.180  3491.42  108.692  3549.32  154.262  3434.33  153.171  784.871   17.174  772.003   17.336 12.86853 24.40259 
1 1 1    2    2    6 o  211.835   0.6897  256.785   1.6720  259.897   2.7923  255.046   2.0876  213.113   1.1449  211.116   0.8640 1.996643 1.434332 
1 1 1    2    2    7 o  257.584   2.7509  379.756   8.1096  367.892   11.436  391.758   11.502  253.497   3.9417  261.594   3.8419 -8.096451 5.504335 
1 1 1    2    2    8 o  288.512   3.3901  476.529   11.194  447.081   15.566  508.068   16.109  279.388   4.8682  297.843   4.7259 -18.45474 6.784743 
1 1 1    2    2    9 o  316.051   3.8078  572.022   13.773  613.677   20.247  536.145   18.791  327.229   5.4065  305.864   5.3680 21.36554 7.618747 
1 1 1    2    2   10 o  153.995   0.7601  135.706   1.3395  128.984   6.2191  136.033   1.3717  150.068   3.6211  154.180   0.7774 -4.112305 3.703597 
1 1 1    2    2   12 o  183.048   6.4100  192.254   13.428  192.137   13.500  203.193  130.458  182.989   6.4463  169.763   56.946 13.22655 57.31005 
1 1 1    2    2   13 o   49.545   7.6641   14.417   4.2054   47.821   21.434   13.079   4.2887   88.685   21.370   47.044   8.2675 41.64156 22.91336 
1 1 1    2    2   14 o   59.481   11.872   21.079   7.7982   11.808   57.209   21.254   7.8717   84.339   35.311   59.725   11.934 24.61403 37.27318 
1 1 1    2    2   15 o  469.357   9.7478  1265.26   52.361  1172.42  227.628  1270.45   53.804  432.736   46.703  470.273   9.9969 -37.53638 47.76091 
1 1 1    2    2   16 o  296.025   6.1129  502.237   20.710  464.815  138.669  503.091   20.944  270.069   46.545  296.271   6.1771 -26.20224 46.95347 
1 1 1    2    2   18 o   46.786   18.386   7.6252   14.407  245.873  180.417   6.0963   14.453  182.638   66.535   45.550   18.247 137.0887 68.99200 
1 1 1    2    2   19 o  194.447   9.3957  217.846   20.909  308.169  263.332  217.273   20.975  189.088   77.112  194.186   9.4381 -5.097397 77.68784 
1 1 1    2    2   20 o  242.350   6.8370  337.608   18.963  281.171  141.841  338.635   19.135  186.906   59.164  242.710   6.8887 -55.80438 59.56372 
1 1 1    2    2   21 o   54.980   21.245   12.966   18.981   40.938  113.475   12.160   19.252  108.327   47.566   54.595   21.312 53.73265 52.12219 
1 1 1    2    2   22 o   73.270   34.834 -48.6236   79.608 -48.6236   79.608   0.0000   0.0000   73.270   34.834  ?   ?  0.000000 34.83391 
1 1 1    2    2   23 o   29.259   14.598 -47.6756   19.823   4.5524   74.726 -51.6291   20.559   76.260   35.452   29.332   14.670 46.92805 38.36766 
1 1 1    2    2   24 o   75.101   22.626   40.891   21.051 -18.0851   76.261   45.756   21.902   66.726   32.326   79.228   22.877 -12.50154 39.60225 
1 1 1    2    2   25 o   58.980   22.347   24.682   20.729   62.135   78.864   21.902   21.484   74.424   35.172   57.067   22.444 17.35717 41.72290 
1 1 1    2    2   26 o  155.667   12.976  156.135   22.906   55.608   83.002  164.422   23.831   66.699   32.624  159.490   13.174 -92.79189 35.18334 
1 1 1    2    3    0 o  450.714   6.2554  1163.43   32.267  1121.25   45.410  1206.45   45.857  442.268   8.9717  458.784   8.7336 -16.51633 12.52066 
1 1 1    2    3    1 o  379.418   7.6714  824.828   33.311  824.828   33.311   0.0000   0.0000  379.418   7.6714  ?   ?  0.000000 7.671416 
1 1 1    2    3    2 o  640.795   10.368  2355.23   76.038  2146.26  106.149  2575.46  108.973  610.883   15.183  669.388   14.225 -58.50549 20.80553 
1 1 1    2    3    3 o  749.466   11.083  3223.00   95.066  3313.50  134.901  3133.73  133.990  758.915   15.532  737.955   15.865 20.95959 22.20233 
1 1 1    2    3    4 o  326.120   4.4694  608.867   16.681  611.463   23.575  606.264   23.606  326.740   6.3045  325.347   6.3399 1.393524 8.940989 
1 1 1    2    3    5 o  597.880   9.2980  2049.79   63.621  1981.21   89.601  2119.52   90.352  587.143   13.334  607.356   12.999 -20.21368 18.62170 
1 1 1    2    3    6 o  438.644   6.2560  1102.20   31.406  1134.71   44.703  1070.52   44.131  444.834   8.7809  432.054   8.9250 12.78070 12.52036 
1 1 1    2    3    7 o  211.852   1.3405  256.838   3.2502  234.228   4.1078  294.685   5.3147  202.308   1.7742  226.915   2.0465 -24.60773 2.708517 
1 1 1    2    3    8 o  218.572   1.5518  273.403   3.8816  265.076   5.6998  280.606   5.3009  215.204   2.3142  221.423   2.0918 -6.219406 3.119523 
1 1 1    2    3    9 o  303.385   3.6499  527.099   12.673  557.028   18.639  501.366   17.283  311.753   5.2240  295.777   5.1056 15.97580 7.304598 
1 1 1    2    3   10 o  180.590   0.7973  186.627   1.6479  239.241   54.740  186.579   1.6486  198.705   24.596  180.567   0.7978 18.13835 24.60942 
1 1 1    2    3   11 o  336.585   7.5311  651.200   29.010  647.198   29.342  825.366  193.559  335.527   7.6412  344.876   50.540 -9.348206 51.11428 
1 1 1    2    3   12 o  189.719   1.2941  205.986   2.8098  206.723   12.229  205.945   2.8870  189.879   5.6277  189.700   1.3298 0.1788635 5.782685 
1 1 1    2    3   13 o  196.639   1.9868  221.307   4.4712  242.022   21.418  220.363   4.5719  205.236   9.1187  196.219   2.0359 9.017090 9.343217 
1 1 1    2    3   14 o  302.974   36.398  561.340  123.681  561.340  123.681   0.0000   0.0000  302.974   36.398  ?   ?  0.000000 36.39819 
1 1 1    2    3   15 o  130.507   5.5441   97.586   8.2807  117.590   82.839   97.384   8.3224  138.597   45.338  130.371   5.5779 8.225861 45.67963 
1 1 1    2    3   16 o  440.346   9.5663  1114.24   48.210  1136.58  229.319  1113.21   49.312  421.706   48.391  440.098   9.7905 -18.39212 49.37189 
1 1 1    2    3   17 o  524.699   12.053  1588.60   72.379  1745.29  327.709  1580.56   74.211  504.332   57.822  523.246   12.393 -18.91440 59.13495 
1 1 1    2    3   18 o  260.296   6.8936  389.014   20.536  542.792  195.113  387.291   20.650  267.123   64.543  259.712   6.9476 7.410950 64.91608 
1 1 1    2    3   19 o  276.867   8.0012  441.052   25.353  580.722  245.798  439.550   25.489  249.837   77.709  276.384   8.0581 -26.54758 78.12540 
1 1 1    2    3   20 f  153.210   8.7551  135.858   15.288   19.112  142.345  137.221   15.377  114.313   51.524  153.977   8.7620 -39.66405 52.26343 
1 1 1    2    3   21 o   40.882   18.466  -8.1176   18.398 -31.3722  118.627  -7.5445   18.623   94.189   44.078   41.450   18.664 52.73923 47.86613 
1 1 1    2    3   22 o  107.013   14.231   69.502   16.997   6.3394   71.540   73.281   17.498   79.718   36.172  109.919   14.244 -30.20055 38.87546 
1 1 1    2    3   23 f   65.191   31.797 -53.7780   77.261 -53.7780   77.261   0.0000   0.0000   65.191   31.797  ?   ?  0.000000 31.79712 
1 1 1    2    3   24 o  144.981   11.719  129.084   19.279   40.791   87.058  133.637   19.770   74.851   35.817  147.447   11.815 -72.59552 37.71580 
1 1 1    2    3   25 o   38.389   18.170 -12.9065   21.200   63.277   85.530 -17.8933   21.883   70.955   34.340   37.376   17.904 33.57912 38.72746 
1 1 1    2    3   26 o  163.323   12.787  173.626   23.711   19.080   85.968  186.350   24.667   59.479   29.784  169.140   12.839 -109.6609 32.43299 
1 1 1    2    4    0 o  515.626   11.137  1525.53   65.720  1525.53   65.720   0.0000   0.0000  515.626   11.137  ?   ?  0.000000 11.13685 
1 1 1    2    4    1 o  422.548   5.8969  1022.48   28.517  1128.23   41.132  924.611   39.570  443.710   8.1000  401.643   8.6085 42.06744 11.82020 
1 1 1    2    4    2 o  487.752   7.2098  1362.93   40.246  1522.22   58.121  1216.19   55.783  515.207   9.8571  460.438   10.586 54.76910 14.46465 
1 1 1    2    4    3 o  261.722   3.0189  392.049   9.0425  376.974   12.581  408.160   13.006  256.614   4.2838  267.018   4.2560 -10.40417 6.038557 
1 1 1    2    4    4 o   82.093   0.5475   38.564   0.5144   34.341   0.7794   41.822   0.6846   77.468   0.8791   85.490   0.6998 -8.021790 1.123615 
1 1 1    2    4    5 o  316.842   4.0284  574.704   14.607  584.174   20.768  565.432   20.549  319.374   5.6820  314.207   5.7146 5.166718 8.058636 
1 1 1    2    4    6 o  454.140   6.3075  1181.66   32.782  1186.37   46.412  1176.97   46.311  454.760   8.9176  452.952   8.9338 1.808105 12.62284 
1 1 1    2    4    7 o  153.452   0.5119  134.747   0.8991  122.775   1.2145  149.263   1.3373  146.476   0.7245  161.506   0.7235 -15.02953 1.023898 
1 1 1    2    4    8 o   34.152   4.8302   6.8144   1.8352   4.1168   3.7883   7.6417   2.0978   28.136   9.6997   36.146   5.2226 -8.010462 11.01637 
1 1 1    2    4    9 o  271.101   2.9148  420.803   9.0434  481.339   14.346  380.881   11.650  289.846   4.3247  257.859   3.9476 31.98676 5.855484 
1 1 1    2    4   10 o  602.657   13.044  2107.29   89.963   0.0000   0.0000  2107.29   89.963  ?   ?   602.657   13.044 0.000000 13.04359 
1 1 1    2    4   11 o  227.376   2.7306  296.012   7.1057  236.266   12.932  321.853   8.5047  202.952   5.5676  237.071   3.1346 -34.11923 6.389319 
1 1 1    2    4   12 o  144.383   1.0675  119.296   1.7640  128.395   12.437  119.110   1.7820  149.558   7.2664  144.270   1.0793 5.288223 7.346163 
1 1 1    2    4   13 o  239.189   8.5378  328.543   23.371  328.543   23.371   0.0000   0.0000  239.189   8.5378  ?   ?  0.000000 8.537783 
1 1 1    2    4   14 o   55.102   11.722   18.137   7.1648 -19.1686   32.324   20.065   7.3476   53.054   24.166   58.050   11.466 -4.996670 26.74801 
1 1 1    2    4   15 o  229.480   4.5836  301.619   12.038  293.896   99.336  301.734   12.127  215.534   41.779  229.522   4.6168 -13.98793 42.03381 
1 1 1    2    4   17 o  132.975   7.5993  101.887   11.517  136.364  137.185  101.642   11.558  149.035   57.243  132.809   7.6362 16.22601 57.75013 
1 1 1    2    4   18 o  226.625   6.9087  294.993   17.918  410.820  178.311  293.812   18.010  227.065   65.192  226.165   6.9580 0.9000549 65.56237 
1 1 1    2    4   19 o  124.181   11.885   90.220   16.685   93.349  183.466   90.194   16.754  138.223   60.592  124.151   11.939 14.07213 61.75732 
1 1 1    2    4   20 o  208.005   6.8378  248.986   16.278  161.294  142.796  250.141   16.384  142.816   57.306  208.481   6.8669 -65.66560 57.71561 
1 1 1    2    4   21 o  124.954   10.753   91.717   15.228   27.978  118.834   92.781   15.354  102.023   46.418  125.673   10.780 -23.64954 47.65359 
1 1 1    2    4   23 o  143.928   10.353  124.223   16.940   5.9953   74.304  130.704   17.398   71.486   33.889  147.646   10.362 -76.16012 35.43749 
1 1 1    2    4   24 o  115.127   15.156   86.596   19.483   22.151   84.291   90.233   20.026   68.420   33.337  117.448   15.259 -49.02796 36.66325 
1 1 1    2    4   25 o  135.956   13.329  120.194   20.472   82.376   95.686  122.008   20.957   68.762   33.909  136.681   13.577 -67.91956 36.52636 
1 1 1    2    4   26 o   29.048   14.684 -58.1926   23.703 -17.8372   97.537 -60.7254   24.435   54.280   27.673   29.286   14.817 24.99395 31.38995 
1 1 1    2    5    0 o  590.487   8.8423  1998.80   59.755  1995.25   84.091  2002.43   84.928  589.439   12.466  590.481   12.567 -1.041748 17.70110 
1 1 1    2    5    1 o  337.133   4.3689  650.674   16.856  674.138   24.048  628.011   23.635  343.084   6.1247  331.134   6.2366 11.95062 8.741081 
1 1 1    2    5    2 o   93.141   0.5252   49.642   0.5598   51.316   0.8226   48.198   0.7641   94.698   0.7590   91.776   0.7275 2.921959 1.051348 
1 1 1    2    5    3 o  291.706   3.3902  487.061   11.318  500.312   16.126  474.197   15.889  295.606   4.7666  287.785   4.8241 7.820282 6.781770 
1 1 1    2    5    4 o  444.557   6.8494  1132.35   34.848  1122.95   49.318  1141.72   49.248  442.418   9.7404  446.113   9.6459 -3.694550 13.70832 
1 1 1    2    5    6 o  298.825   3.4865  511.214   11.923  512.329   16.891  510.107   16.834  299.080   4.9348  298.431   4.9287 0.6489868 6.974560 
1 1 1    2    5    7 o  274.047   4.3821  430.148   13.744  419.507   85.159  430.433   13.926  264.253   28.616  274.134   4.4389 -9.881073 28.95815 
1 1 1    2    5    8 o  255.007   3.9011  372.462   11.385  372.870   11.501  352.524   80.393  255.145   3.9387  240.108   29.904 15.03619 30.16208 
1 1 1    2    5    9 o  235.783   2.2458  318.247   6.0601  331.192   9.7713  310.156   7.7253  240.459   3.5507  232.736   2.9004 7.723526 4.584710 
1 1 1    2    5   10 o  351.424   6.6186  709.317   26.619   0.0000   0.0000  709.317   26.619  ?   ?   351.424   6.6186 0.000000 6.618593 
1 1 1    2    5   11 o  202.735   1.6583  235.239   3.8476  263.383   12.319  232.197   4.0503  214.349   5.0219  201.417   1.7571 12.93184 5.320388 
1 1 1    2    5   12 o  191.181   1.6250  209.180   3.5554  113.019   14.226  215.586   3.6719  139.946   8.9291  194.085   1.6531 -54.13916 9.080863 
1 1 1    2    5   13 o   24.013   10.800  -3.0906   6.2145   64.006   21.563  -9.1681   6.4898  103.333   18.932   20.375   9.7575 82.95779 21.29831 
1 1 1    2    5   14 o  377.208   6.7222  815.846   29.020  608.980  136.688  825.610   29.697  313.872   38.885  379.445   6.8385 -65.57233 39.48130 
1 1 1    2    5   15 o  169.763   78.176 -20.5044  350.801   0.0000   0.0000 -20.5044  350.801  ?   ?   169.763   78.176 0.000000 78.17561 
1 1 1    2    5   16 o  144.679   5.8969  120.021   9.7639  195.434  115.158  119.475   9.7992  169.352   53.274  144.348   5.9317 25.00424 53.60334 
1 1 1    2    5   17 o  132.224   7.6520  100.801   11.530  142.789  123.883  100.435   11.580  147.529   54.893  131.976   7.7004 15.55328 55.43017 
1 1 1    2    5   18 o  157.357   8.2196  142.918   14.751  165.047  172.131  142.754   14.806  153.694   62.474  157.261   8.2552 -3.567352 63.01681 
1 1 1    2    5   19 o  155.165   7.5090  138.616   13.334  279.749  151.480  137.514   13.386  180.223   61.359  154.539   7.5688 25.68335 61.82381 
1 1 1    2    5   20 o  309.037   7.2978  550.592   25.811  576.946  167.663  549.952   26.122  260.687   57.721  308.828   7.3908 -48.14099 58.19250 
1 1 1    2    5   22 o   25.425   12.805 -50.2260   17.097   24.599  105.260 -52.2535   17.327   85.165   40.362   25.342   12.780 59.82225 42.33704 
1 1 1    2    5   23 o  110.179   14.641   77.488   18.004   34.274  105.219   78.791   18.273   75.838   37.016  111.032   14.745 -35.19408 39.84496 
1 1 1    2    5   24 o  121.125   12.852   93.797   17.543   18.784   80.557   97.532   17.974   64.114   31.519  123.472   12.911 -59.35732 34.06087 
1 1 1    2    5   25 o   34.448   16.645 -17.6911   19.897 -79.2576   93.005 -14.7382   20.368   52.423   26.753   35.780   17.175 16.64326 31.79122 
1 1 1    2    5   26 o   36.052   17.573 -17.0976   23.488 -59.0327  133.583 -15.7597   23.860   51.075   26.368   36.635   17.825 14.43958 31.82748 
1 1 1    2    6    0 o  505.394   7.1924  1463.59   41.601  1428.12   58.662  1499.47   59.004  498.880   10.275  511.216   10.085 -12.33600 14.39704 
1 1 1    2    6    1 o  145.716   0.4803  121.503   0.8010  117.448   1.1165  125.802   1.1497  143.264   0.6810  148.271   0.6775 -5.007828 0.9606329 
1 1 1    2    6    2 o  288.793   3.2713  477.389   10.812  445.246   14.886  513.275   15.729  278.859   4.6645  299.408   4.5904 -20.54926 6.544429 
1 1 1    2    6    3 o  592.760   9.2209  2015.75   62.553  2132.92   89.323  1902.97   87.628  609.022   12.815  575.144   13.313 33.87732 18.47882 
1 1 1    2    6    4 o  462.215   6.6519  1224.38   35.187  1170.88   49.341  1279.75   50.195  451.641   9.5458  472.211   9.2882 -20.56976 13.31888 
1 1 1    2    6    5 o  433.315   9.3097  1078.15   46.168  1194.96  207.898  1072.09   47.350  440.306   41.756  432.053   9.5760 8.253510 42.84020 
1 1 1    2    6    6 o  321.148   5.8625  591.160   21.547  591.446   21.947  583.529  113.375  321.215   5.9701  310.064   32.430 11.15176 32.97461 
1 1 1    2    6    7 o  228.764   1.7706  299.521   4.6357  311.425   7.1129  290.732   6.1121  233.238   2.6647  225.366   2.3697 7.872116 3.565990 
1 1 1    2    6    8 o  110.706   0.7294   70.134   0.9242   98.393   1.8085   60.147   1.0752  131.122   1.2052  102.520   0.9164 28.60196 1.514016 
1 1 1    2    6    9 o   85.373   1.0571   41.711   1.0328   30.033   4.3756   42.400   1.0628   72.161   5.3361   86.075   1.0789 -13.91374 5.444059 
1 1 1    2    6   10 o   58.967   1.5795   19.901   1.0659   13.501   8.0686   20.015   1.0753   47.745   13.914   59.135   1.5889 -11.38972 14.00465 
1 1 1    2    6   11 o  180.796   0.9067  187.055   1.8760  192.085   12.587  186.941   1.8972  183.014   6.0096  180.741   0.9172 2.272354 6.079208 
1 1 1    2    6   13 o  182.868   2.8159  191.427   5.8932  287.608   24.252  185.392   6.0753  223.717   9.4722  179.958   2.9498 43.75903 9.920841 
1 1 1    2    6   14 o  244.689   4.1298  342.883   11.565  412.615   35.582  334.647   12.229  267.679   11.615  241.719   4.4205 25.96031 12.42776 
1 1 1    2    6   15 o  723.328   16.017  3034.97  132.590  3034.97  132.590   0.0000   0.0000  723.328   16.017  ?   ?  0.000000 16.01691 
1 1 1    2    6   16 o  125.958   6.3888   91.268   9.1795   88.344  101.542   91.292   9.2173  126.991   49.120  125.972   6.4146 1.019676 49.53701 
1 1 1    2    6   17 o  276.173   5.9891  437.744   18.930  463.799  159.111  437.370   19.065  250.004   56.890  276.048   6.0346 -26.04456 57.20932 
1 1 1    2    6   18 o   86.950   15.991   45.671   15.326   44.500  162.103   45.681   15.395  124.672   55.680   86.942   16.064 37.72970 57.95117 
1 1 1    2    6   19 o  189.899   6.3413  207.399   13.782   91.456  142.463  208.494   13.847  125.326   54.181  190.398   6.3545 -65.07155 54.55248 
1 1 1    2    6   20 o  117.075   10.750   80.582   14.242   0.0000   0.0000   80.582   14.242  ?   ?   117.075   10.750 0.000000 10.74965 
1 1 1    2    6   21 o  152.044   8.0744  134.814   14.000  124.548  114.182  134.971   14.106  111.531   48.361  152.112   8.1324 -40.58124 49.04012 
1 1 1    2    6   22 o   98.032   15.677   61.321   16.996 -37.1791  101.218   64.178   17.241   71.807   35.307  100.442   15.497 -28.63538 38.55793 
1 1 1    2    6   23 o   53.362   20.216   18.683   16.963   45.392  108.811   18.017   17.173   72.019   35.634   52.867   20.266 19.15224 40.99398 
1 1 1    2    6   24 o   66.237   22.380   36.992   20.151   22.512   77.424   38.044   20.871   60.667   30.025   66.730   22.775 -6.063961 37.68549 
1 1 1    2    6   25 f   42.746   18.981   7.7704   18.558   55.961   93.107   5.7767   18.938   57.688   29.155   41.919   18.853 15.76846 34.71982 
1 1 1    2    6   26 o  170.594   10.905  192.261   21.179   21.720  106.341  199.305   21.612   49.258   25.340  173.643   10.931 -124.3846 27.59717 
1 1 1    2    7    0 o  294.661   3.5384  497.046   11.932  479.291   16.608  515.990   17.155  289.288   5.0163  300.160   4.9940 -10.87231 7.078405 
1 1 1    2    7    1 f  255.767   2.7649  374.430   8.0933  322.063   10.685  444.914   12.396  237.176   3.9364  278.767   3.8855 -41.59085 5.531049 
1 1 1    2    7    2 o  175.348   0.5295  175.944   1.0625  177.526   1.5014  174.357   1.5038  176.134   0.7448  174.555   0.7528 1.579437 1.058985 
1 1 1    2    7    3 o  445.419   9.3182  1139.18   47.500  1160.45  206.527  1137.99   48.809  433.770   42.134  445.143   9.5808 -11.37369 43.20958 
1 1 1    2    7    4 o  283.270   4.2283  459.531   13.708  461.834   13.904  379.777   81.825  283.976   4.2782  251.486   28.959 32.49007 29.27293 
1 1 1    2    7    5 f  208.597   1.3224  249.014   3.1570  245.924   4.5677  251.841   4.3684  207.288   1.9254  209.769   1.8196 -2.480881 2.649222 
1 1 1    2    7    6 o  374.227   5.3466  802.843   22.899  735.513   31.817  875.190   32.981  357.829   7.7695  390.402   7.3817 -32.57364 10.71701 
1 1 1    2    7    7 o  465.988   6.5491  1246.67   34.927  1241.09   49.409  1252.25   49.379  464.164   9.3011  466.263   9.2536 -2.098267 13.12022 
1 1 1    2    7    8 o  206.074   1.4148  243.046   3.3368  224.318   5.5858  253.436   4.1607  197.940   2.4658  210.423   1.7277 -12.48325 3.010834 
1 1 1    2    7    9 o  319.935   4.1863  586.558   15.328  555.759   21.836  616.479   21.522  311.168   6.1316  327.788   5.7371 -16.62036 8.397071 
1 1 1    2    7   10 o  108.227   1.1098   67.030   1.3745  104.058   9.2702   66.198   1.3899  134.690   6.0139  107.552   1.1292 27.13809 6.118981 
1 1 1    2    7   11 o   23.476   9.9214   0.2078   4.5852  -5.5739   35.625   0.3052   4.6236   61.173   26.761   23.696   9.9859 37.47702 28.56357 
1 1 1    2    7   12 o  218.316   9.6927  273.997   24.218  273.073   24.340  364.792  241.302  217.941   9.7587  219.335   77.303 -1.394714 77.91615 
1 1 1    2    7   13 o  142.410   2.9724  116.099   4.8444  122.752   23.645  115.808   4.9494  145.051   14.436  142.230   3.0406 2.821350 14.75234 
1 1 1    2    7   14 f   37.099   13.846   6.0196   7.8940   60.088   32.420   2.6120   8.1389   99.035   27.583   33.487   13.595 65.54793 30.75094 
1 1 1    2    7   15 o  202.687   3.8742  235.303   8.9869  324.065   50.617  232.413   9.1319  234.614   19.015  201.434   3.9612 33.17992 19.42321 
1 1 1    2    7   16 o  197.647   4.4847  223.887   10.144  269.514  112.128  223.511   10.186  195.269   49.968  197.479   4.5070 -2.210129 50.17078 
1 1 1    2    7   17 o  300.319   6.4399  518.136   22.134  496.270  160.990  518.557   22.346  255.602   56.534  300.431   6.4993 -44.82919 56.90654 
1 1 1    2    7   18 o  274.431   6.3809  433.005   20.041  478.914  174.002  432.388   20.175  234.306   63.364  274.226   6.4285 -39.91968 63.68967 
1 1 1    2    7   19 o   25.678   12.610 -25.3185   12.788  103.564  129.440 -26.5888   12.851  122.455   52.269   25.385   12.500 97.07017 53.74282 
1 1 1    2    7   20 o  105.664   11.402   66.295   13.569 -35.8493  112.702   67.797   13.669   86.356   41.165  106.885   11.348 -20.52899 42.70031 
1 1 1    2    7   21 o  143.163   9.3124  120.993   15.175   21.382  110.950  122.891   15.319   85.348   40.728  144.280   9.3271 -58.93159 41.78280 
1 1 1    2    7   22 o   36.057   16.631  -7.4687   15.969   28.232  119.571  -8.1171   16.113   75.337   37.290   35.927   16.618 39.41040 40.82572 
1 1 1    2    7   23 o   99.509   14.955   66.235   16.505   95.316  134.000   65.787   16.631   69.477   35.097   98.971   15.167 -29.49365 38.23409 
1 1 1    2    7   24 o   56.708   29.148 -13.2626  133.549 -13.2626  133.549   0.0000   0.0000   56.708   29.148  ?   ?  0.000000 29.14759 
1 1 1    2    7   25 o   32.818   16.130 -21.4075   21.059   34.503   90.160 -24.6338   21.658   52.007   26.522   32.517   16.054 19.49000 31.00239 
1 1 1    2    8    0 o  239.272   3.2697  327.763   8.9536  333.829   71.624  327.667   9.0243  236.301   26.968  239.236   3.2960 -2.934860 27.16838 
1 1 1    2    8    1 o  331.739   6.4555  630.953   24.509  685.000  127.180  628.868   24.977  335.958   33.525  331.177   6.5900 4.781555 34.16698 
1 1 1    2    8    2 o  461.985   9.9590  1227.31   52.655  1222.36   54.099  1316.41  229.469  460.984   10.254  456.200   44.519 4.784393 45.68427 
1 1 1    2    8    3 o  235.683   2.2206  317.936   5.9896  294.579   8.0471  346.950   8.9688  226.832   3.0998  246.167   3.1835 -19.33542 4.443397 
1 1 1    2    8    4 o  283.812   3.3289  461.235   10.812  497.008   15.693  428.908   14.918  294.517   4.6560  273.588   4.7646 20.92874 6.661777 
1 1 1    2    8    5 o  266.969   3.1827  408.132   9.7242  398.630   13.673  417.856   13.833  263.746   4.5298  270.036   4.4760 -6.289917 6.368150 
1 1 1    2    8    6 o  125.307   0.6775   89.853   0.9716   78.022   1.3604  102.171   1.3880  116.763   1.0180  133.618   0.9077 -16.85458 1.363909 
1 1 1    2    8    7 o  116.366   0.7451   77.489   0.9923   76.900   1.6502   77.823   1.2420  115.918   1.2439  116.615   0.9306 -0.6973038 1.553503 
1 1 1    2    8    8 o  207.991   1.6121  247.597   3.8374  208.895   6.0525  273.611   4.9622  191.006   2.7688  218.633   1.9832 -27.62640 3.405748 
1 1 1    2    8    9 o  210.748   1.9433  254.217   4.6872  199.925   8.3088  279.560   5.6767  186.824   3.8860  220.994   2.2445 -34.17055 4.487652 
1 1 1    2    8   10 o  231.899   3.3364  307.920   8.8546  345.429   76.664  307.413   8.9143  238.780   28.625  231.707   3.3616 7.073685 28.82127 
1 1 1    2    8   11 o  269.897   8.1302  418.235   25.113  415.006   25.289  648.262  213.423  268.843   8.2191  303.550   63.476 -34.70721 64.00626 
1 1 1    2    8   12 o   81.453   4.5533   38.122   4.2276 -33.0528   22.211   40.797   4.3063   36.962   17.792   84.277   4.4809 -47.31470 18.34731 
1 1 1    2    8   13 o  304.416   5.1898  531.004   18.081  494.230   33.559  546.044   21.462  293.141   10.003  308.618   6.0764 -15.47772 11.70415 
1 1 1    2    8   14 o  370.248   6.6933  786.519   28.362  767.797   50.904  794.948   34.154  364.693   12.196  372.011   8.0221 -7.318359 14.59806 
1 1 1    2    8   15 o  190.886   4.1480  208.772   9.0617  191.720   60.626  209.162   9.1646  174.553   31.508  191.061   4.1913 -16.50844 31.78539 
1 1 1    2    8   16 o  227.893   4.5165  297.741   11.780  568.328   69.115  289.645   11.955  309.194   19.634  224.761   4.6475 84.43336 20.17612 
1 1 1    2    8   17 o  151.001   76.015 -151.1799  598.567   0.0000   0.0000 -151.1799  598.567  ?   ?   151.001   76.015 0.000000 76.01539 
1 1 1    2    8   18 o  118.544   7.3430   81.314   9.9131   45.621  117.783   81.569   9.9484  109.153   48.174  118.727   7.3578 -9.573952 48.73303 
1 1 1    2    8   19 o  113.423   8.8165   75.085   11.355   86.825  114.897   74.969   11.410  112.142   48.569  113.322   8.8688 -1.180397 49.37231 
1 1 1    2    8   20 o  165.318   55.811  328.301  125.316  328.301  125.316   0.0000   0.0000  165.318   55.811  ?   ?  0.000000 55.81106 
1 1 1    2    8   21 o  189.368   6.9884  209.361   15.145  252.000  118.536  208.653   15.271  117.656   50.115  189.009   7.0595 -71.35335 50.60934 
1 1 1    2    8   22 o  114.462   10.321   80.410   13.374  110.004  113.998   79.997   13.467   76.071   37.416  114.085   10.430 -38.01334 38.84267 
1 1 1    2    8   24 o   32.900   15.800 -11.5689   17.280   37.588  152.540 -12.2079   17.392   54.004   27.891   32.785   15.772 21.21933 32.04112 
1 1 1    2    8   25 o   39.033   18.438   3.2220   21.625 -49.2696  160.821   4.1886   21.824   46.347   24.077   39.448   18.600 6.899475 30.42446 
1 1 1    2    9    0 o  386.089   7.7361  856.145   34.183  855.724   35.008  864.769  158.345  385.959   7.9256  371.286   37.792 14.67242 38.61367 
1 1 1    2    9    1 o  263.743   2.6696  398.224   8.0579  399.188   11.350  397.244   11.442  264.004   3.7565  263.358   3.7962 0.6460571 5.340643 
1 1 1    2    9    2 o  382.716   5.4641  839.823   23.933  822.106   33.702  857.846   33.992  378.269   7.7851  386.424   7.6863 -8.154602 10.94010 
1 1 1    2    9    3 o  102.312   0.6851   59.901   0.8022   53.399   1.0659   68.396   1.2183   96.598   0.9642  109.324   0.9737 -12.72576 1.370352 
1 1 1    2    9    4 o  182.676   0.5618  190.961   1.1746  189.614   1.6170  192.465   1.7090  182.029   0.7762  183.392   0.8143 -1.363190 1.124937 
1 1 1    2    9    5 o   58.478   1.2739   19.571   0.8525   28.373   1.4966   15.342   1.0373   70.406   1.8574   51.773   1.7506 18.63239 2.552344 
1 1 1    2    9    6 o  171.445   0.6157  168.201   1.2081  170.002   1.8521  166.868   1.5938  172.357   0.9389  170.762   0.8155 1.594635 1.243669 
1 1 1    2    9    7 o  313.843   3.8757  564.247   13.921  534.113   19.647  594.624   19.726  305.161   5.6257  322.019   5.3526 -16.85791 7.765255 
1 1 1    2    9    8 o   25.695   9.8663   2.5268   4.0747   9.4088   29.875   2.3964   4.1131   63.037   25.871   25.558   9.8860 37.47844 27.69514 
1 1 1    2    9    9 o  301.144   5.9399  519.949   20.472  520.308   20.729  505.753  130.365  301.241   6.0126  281.961   41.654 19.28000 42.08523 
1 1 1    2    9   10 o  196.674   1.3114  221.361   2.9517  156.241   14.366  224.232   3.0160  164.997   7.6079  197.945   1.3314 -32.94785 7.723502 
1 1 1    2    9   11 o  532.614   11.753  1634.21   71.640   0.0000   0.0000  1634.21   71.640  ?   ?   532.614   11.753 0.000000 11.75295 
1 1 1    2    9   12 o  216.793   2.9000  269.058   7.1951  320.301   25.670  264.688   7.4956  236.048   9.5021  215.021   3.0460 21.02699 9.978370 
1 1 1    2    9   13 o  439.801   9.6889  1112.87   48.767   0.0000   0.0000  1112.87   48.767  ?   ?   439.801   9.6889 0.000000 9.688924 
1 1 1    2    9   14 o  309.360   5.4904  548.833   19.439  764.334   47.548  505.587   21.300  363.768   11.421  296.824   6.2702 66.94357 13.02908 
1 1 1    2    9   15 o  272.060   5.2850  424.590   16.455  445.004  117.535  424.182   16.619  258.385   41.125  271.922   5.3403 -13.53714 41.47050 
1 1 1    2    9   16 f  278.180   24.848  474.928   78.276  477.273   78.988  346.645  584.189  278.734   25.028  171.697   84.498 107.0369 88.12717 
1 1 1    2    9   17 o  106.828   7.5792   66.119   9.2062   59.235  114.151   66.164   9.2363  112.335   48.532  106.861   7.6019 5.473320 49.12381 
1 1 1    2    9   18 o   24.562   12.046 -22.3568   11.547   10.094  108.505 -22.7285   11.612   96.222   44.001   24.549   12.048 71.67252 45.62071 
1 1 1    2    9   19 o   82.412   11.278   40.679   10.358  130.353  111.829   39.903   10.403  115.838   48.979   81.550   11.463 34.28831 50.30260 
1 1 1    2    9   20 o  147.398   7.0440  126.521   11.883   70.457  112.204  127.157   11.950   89.789   42.286  147.760   7.0665 -57.97070 42.87223 
1 1 1    2    9   21 o   51.179   18.421   16.984   13.771 -19.0467  114.270   17.515   13.872   68.178   34.169   51.747   18.503 16.43107 38.85666 
1 1 1    2    9   23 o   84.343   17.126   53.500   15.967 -10.6885  126.536   54.538   16.095   53.892   27.719   85.216   17.098 -31.32325 32.56852 
1 1 1    2    9   24 o   21.645   11.076 -61.9544   16.933   52.606  132.172 -63.8660   17.073   49.746   25.700  ?   ?  0.000000 25.70048 
1 1 1    2   10    0 o  210.732   1.2662  254.142   3.0538  267.244   4.5283  243.213   4.1358  216.082   1.8311  206.140   1.7531 9.942062 2.535012 
1 1 1    2   10    1 o  174.946   0.5479  175.141   1.0971  181.545   1.5168  168.115   1.5887  178.115   0.7441  171.399   0.8099 6.715378 1.099835 
1 1 1    2   10    2 o  191.780   0.5437  210.467   1.1933  210.737   1.6529  210.173   1.7247  191.901   0.7526  191.643   0.7864 0.2575989 1.088476 
1 1 1    2   10    3 o  121.206   0.6633   84.068   0.9201   98.353   1.2805   68.819   1.3230  131.098   0.8535  109.661   1.0542 21.43705 1.356354 
1 1 1    2   10    4 o   70.005   0.9757   28.045   0.7817   21.262   1.1895   33.203   1.0372   60.950   1.7052   76.170   1.1898 -15.21941 2.079266 
1 1 1    2   10    5 f  314.113   3.9966  565.220   14.367  563.085   20.361  567.336   20.276  313.344   5.6778  314.530   5.6327 -1.186096 7.997785 
1 1 1    2   10    6 o  195.115   1.1522  217.864   2.5729  200.106   4.2217  228.357   3.2453  186.980   1.9728  199.754   1.4196 -12.77461 2.430491 
1 1 1    2   10    7 o  204.815   2.1154  240.105   4.9586  261.775   63.748  239.973   4.9737  207.940   27.459  204.758   2.1224 3.181824 27.54098 
1 1 1    2   10    8 o  382.275   7.6835  838.793   33.615  841.047   34.344  787.377  164.037  382.764   7.8401  353.813   41.287 28.95139 42.02505 
1 1 1    2   10    9 o  192.408   1.0702  211.854   2.3565  279.454   13.419  209.703   2.3937  220.836   5.3095  191.428   1.0926 29.40849 5.420746 
1 1 1    2   10   10 o  286.084   4.0158  468.700   13.148  506.715   23.739  451.878   15.792  297.225   6.9788  280.849   4.9131 16.37659 8.534799 
1 1 1    2   10   11 o  230.236   3.0822  303.477   8.1214  224.200   22.109  315.842   8.7318  197.459   9.7836  234.874   3.2484 -37.41499 10.30875 
1 1 1    2   10   12 o  221.312   3.4754  280.467   8.8026  396.137   29.173  268.881   9.2329  262.394   9.7147  216.682   3.7232 45.71274 10.40372 
1 1 1    2   10   13 o  225.848   3.6694  292.156   9.4844  241.652   31.941  297.040   9.9323  203.678   13.784  227.719   3.8111 -24.04053 14.30116 
1 1 1    2   10   14 o  216.893   3.5361  269.483   8.7774  251.704   83.989  269.679   8.8258  194.767   39.039  216.971   3.5543 -22.20406 39.20078 
1 1 1    2   10   15 o  113.198   6.2667   73.849   8.0869  135.914   60.827   72.732   8.1593  141.630   37.088  112.323   6.3736 29.30679 37.63205 
1 1 1    2   10   16 f  261.105   17.660  407.231   52.462  407.231   52.462   0.0000   0.0000  261.105   17.660  ?   ?  0.000000 17.66011 
1 1 1    2   10   17 o  171.745   4.5084  169.334   8.8614  162.518  117.620  169.373   8.8867  136.308   52.826  171.763   4.5207 -35.45544 53.01923 
1 1 1    2   10   18 o   85.113   10.450   43.007   9.9654 -17.5573  102.350   43.587   10.013   85.603   40.336   85.700   10.424 -0.9737396E-01 41.66125 
1 1 1    2   10   19 o  184.572   4.7142  196.314   9.9580  155.374  114.925  196.623   9.9956  109.922   48.077  184.714   4.7284 -74.79202 48.30887 
1 1 1    2   10   20 o  167.427   6.0228  163.216   11.540  133.045  115.150  163.523   11.599   88.268   41.944  167.572   6.0480 -79.30421 42.37749 
1 1 1    2   10   21 o   53.797   18.216   20.808   13.350   0.0000   0.0000   20.808   13.350  ?   ?    53.797   18.216 0.000000 18.21567 
1 1 1    2   10   22 f   38.374   16.729   5.0929   13.815   34.273  122.773   4.7188   13.903   56.926   29.178   38.198   16.714 18.72720 33.62638 
1 1 1    2   10   23 o  ?   ?  -61.4348   15.167   70.112  138.217 -63.0380   15.259   51.561   26.626  ?   ?  0.000000 26.62584 
1 1 1    2   10   24 o  114.940   12.830   95.595   16.590 -17.9230  135.613   97.319   16.715   43.813   22.748  116.028   12.801 -72.21539 26.10231 
1 1 1    2   11    0 o   62.537   1.2547   22.381   0.8980   30.540   1.0725   3.2424   1.6426   73.052   1.2828   23.353   6.0847 49.69947 6.218459 
1 1 1    2   11    1 o  374.281   5.1299  802.780   21.974  821.422   31.187  784.402   30.966  378.335   7.2028  369.694   7.3188 8.640961 10.26867 
1 1 1    2   11    2 o   97.720   0.8080   54.645   0.9036   48.196   1.2091   62.804   1.3600   91.771   1.1512  104.760   1.1343 -12.98946 1.616170 
1 1 1    2   11    3 o  252.225   2.7376  364.186   7.9023  338.427   10.823  393.596   11.565  243.090   3.8903  262.158   3.8546 -19.06808 5.476519 
1 1 1    2   11    4 o  234.375   2.4099  314.431   6.4641  328.441   9.3765  301.742   8.9234  239.502   3.4209  229.562   3.3965 9.939835 4.820637 
1 1 1    2   11    5 o  274.938   4.4189  432.980   13.904  407.912   87.639  433.627   14.082  259.597   30.054  275.140   4.4723 -15.54288 30.38542 
1 1 1    2   11    6 o  520.566   10.840  1559.69   64.581  1567.16   66.617  1443.00  263.210  521.723   11.157  472.820   49.370 48.90250 50.61472 
1 1 1    2   11    7 o  487.721   6.9813  1364.33   38.968  1394.93   55.699  1334.99   54.537  492.589   9.8802  481.888   9.8889 10.70068 13.97890 
1 1 1    2   11    8 o  356.548   6.6184  728.941   27.007  728.941   27.007   0.0000   0.0000  356.548   6.6184  ?   ?  0.000000 6.618381 
1 1 1    2   11    9 o  264.109   3.5892  399.392   10.849  384.614   18.627  406.978   13.346  259.013   6.2838  266.565   4.3747 -7.552887 7.656650 
1 1 1    2   11   10 o  284.638   4.1027  464.013   13.365  406.118   23.728  490.914   16.174  265.990   7.7948  292.724   4.8280 -26.73413 9.168868 
1 1 1    2   11   11 o   82.486   4.0681   38.972   3.8403 -68.5782   21.595   42.484   3.9025   28.378   14.305   86.125   3.9593 -57.74699 14.84296 
1 1 1    2   11   12 o  212.404   3.4287  258.381   8.3346  210.255   31.184  262.084   8.6493  189.736   14.470  213.915   3.5330 -24.17862 14.89524 
1 1 1    2   11   13 o  470.973   13.496  1289.43   72.745  1274.69   73.265  2317.45  611.856  468.177   13.674  396.060  122.508 72.11597 123.2689 
1 1 1    2   11   14 o  189.310   3.4517  205.331   7.4784   82.488   40.029  209.773   7.6124  112.747   30.350  191.345   3.4762 -78.59845 30.54852 
1 1 1    2   11   15 o   66.985   12.047   26.900   8.8957 -20.5800   45.390   28.796   9.0716   62.204   28.450   69.409   11.845 -7.205097 30.81766 
1 1 1    2   11   16 o  178.137   3.4331  181.916   6.9990   18.770   31.579  190.344   7.1775   67.301   26.969  182.215   3.4418 -114.9145 27.18736 
1 1 1    2   11   17 o  101.642   7.3612   60.069   8.5048  -3.8188   35.012   64.076   8.7674   58.181   25.938  104.997   7.3424 -46.81587 26.95755 
1 1 1    2   11   18 o   26.117   12.366 -10.6633   9.8328   74.299  108.641 -11.3651   9.8734   96.389   44.059   25.840   12.280 70.54893 45.73787 
1 1 1    2   11   19 o   64.368   14.979   26.923   10.827   38.437  102.142   26.792   10.888   78.514   37.884   64.162   15.082 14.35223 40.77567 
1 1 1    2   11   20 o   80.151   11.414   40.462   10.174  112.127  114.669   39.894   10.215   74.140   36.666   79.482   11.569 -5.341835 38.44753 
1 1 1    2   11   21 o  125.189   7.8062   94.944   11.128  146.475  128.200   94.553   11.171   63.733   32.419  124.886   7.8557 -61.15318 33.35734 
1 1 1    2   11   22 o   34.454   15.677   0.7358   13.558   29.629  131.598   0.4258   13.631   51.617   26.628   34.345   15.663 17.27203 30.89339 
1 1 1    2   11   23 o   35.907   16.128   5.6792   13.807   25.721  133.853   5.4636   13.881   45.695   23.697   35.822   16.123 9.872578 28.66192 
1 1 1    2   12    0 o  134.566   0.6383  103.621   0.9830  104.600   1.2584  102.090   1.5744  135.200   0.8133  133.566   1.0300 1.633347 1.312360 
1 1 1    2   12    1 o  219.808   1.7374  276.510   4.3705  303.051   6.5163  254.809   5.8923  230.101   2.4745  210.994   2.4402 19.10748 3.475275 
1 1 1    2   12    2 o  246.042   2.4459  346.494   6.8873  333.754   9.4712  360.791   10.033  241.446   3.4276  251.033   3.4924 -9.586807 4.893344 
1 1 1    2   12    3 f  248.929   4.0030  354.827   11.404  396.496   83.964  354.044   11.511  257.167   29.037  248.652   4.0450 8.514954 29.31752 
1 1 1    2   12    4 o  327.849   6.1312  616.061   23.005  616.643   23.434  600.606  120.752  327.994   6.2428  314.592   34.084 13.40234 34.65089 
1 1 1    2   12    5 o  416.974   6.0809  996.508   29.018  1067.76   41.803  930.245   40.314  431.301   8.4690  402.529   8.7510 28.77155 12.17797 
1 1 1    2   12    6 o  535.795   7.6393  1646.88   46.843  1749.56   67.404  1550.97   65.147  551.581   10.678  519.263   10.962 32.31781 15.30319 
1 1 1    2   12    7 o   76.196   3.2075   33.238   2.7970 -27.5114   9.2330   39.377   2.9349   19.105   9.5939   82.936   3.0921 -63.83070 10.07992 
1 1 1    2   12    8 o   60.292   3.4404   20.881   2.3640   36.491   11.023   20.128   2.4204   78.583   12.690   59.182   3.5905 19.40109 13.18782 
1 1 1    2   12    9 o  273.709   4.0756  429.067   12.767  414.633   22.354  436.054   15.553  268.811   7.2663  275.873   4.9260 -7.062164 8.778630 
1 1 1    2   12   10 o  200.274   2.1792  229.585   4.9947  195.673   20.033  231.832   5.1576  184.162   9.5376  201.250   2.2393 -17.08789 9.796915 
1 1 1    2   12   11 o  160.194   1.2445  146.862   2.2815  124.711   55.891  146.899   2.2834  138.841   35.142  160.214   1.2453 -21.37248 35.16446 
1 1 1    2   12   12 f  152.801   19.314  139.959   33.021  141.035   33.082 -151.9129  544.985  153.410   19.268  159.538   79.083 -6.128586 81.39617 
1 1 1    2   12   13 o  193.703   3.6834  215.010   8.1655  144.981   34.168  219.252   8.4091  154.954   19.713  195.599   3.7565 -40.64407 20.06815 
1 1 1    2   12   14 f  206.359   4.0221  244.175   9.4990  301.884   40.614  240.835   9.7700  225.648   15.827  204.928   4.1658 20.71988 16.36623 
1 1 1    2   12   15 o  207.178   3.7017  246.138   8.7770   59.811   30.958  262.424   9.1526   95.368   27.092  213.918   3.7385 -118.5498 27.34901 
1 1 1    2   12   16 o  196.388   3.7784  221.326   8.4923  145.208   34.162  226.339   8.7675  152.308   20.089  198.588   3.8577 -46.28052 20.45594 
1 1 1    2   12   17 o   58.017   11.063   20.515   7.0776   37.104   19.772   18.078   7.5798   74.571   21.796   54.032   12.505 20.53911 25.12836 
1 1 1    2   12   18 o   83.599   41.934   38.631  173.969   0.0000   0.0000   38.631  173.969  ?   ?    83.599   41.934 0.000000 41.93386 
1 1 1    2   12   19 o  112.832   7.4150   75.614   9.5218   28.224  116.382   75.933   9.5538   68.693   34.435  113.066   7.4245 -44.37331 35.22609 
1 1 1    2   12   20 o  110.856   7.8674   74.396   9.9165   16.077  121.360   74.788   9.9498   58.855   30.077  111.145   7.8731 -52.29006 31.09083 
1 1 1    2   12   21 o  114.998   7.6779   81.040   10.047   40.873  119.349   81.327   10.083   52.744   27.118  115.188   7.6926 -62.44441 28.18842 
1 1 1    2   12   22 o   44.095   16.574   16.232   11.351   90.100  134.946   15.706   11.391   47.887   24.804   43.539   16.549 4.347729 29.81754 
1 1 1    2   12   23 o   40.093   17.294   15.302   14.450   73.764  147.091   14.732   14.520   41.590   21.627   39.707   17.232 1.883709 27.65277 
1 1 1    2   13    0 o  227.119   1.8958  295.207   4.9277  299.013   6.7100  290.751   7.2601  228.567   2.5652  225.382   2.8147 3.184845 3.808184 
1 1 1    2   13    1 o  472.817   10.256  1283.95   55.495  1372.69  241.659  1279.01   57.018  471.421   45.351  471.855   10.559 -0.4339294 46.56397 
1 1 1    2   13    2 o  725.522   16.307  3041.23  135.402  3036.91  140.116  3102.23  526.426  724.752   16.893  678.558   68.736 46.19446 70.78169 
1 1 1    2   13    3 o  323.146   4.4553  597.988   16.477  623.827   23.513  573.055   23.097  329.936   6.2270  316.212   6.3822 13.72321 8.916736 
1 1 1    2   13    4 o   64.993   3.4488   24.251   2.5561   26.296   5.4855   23.684   2.8889   67.335   7.2316   64.193   3.9515 3.142174 8.240827 
1 1 1    2   13    5 o  532.496   8.0667  1626.93   49.160  1709.51   70.316  1547.98   68.756  545.145   11.270  518.675   11.583 26.47003 16.16126 
1 1 1    2   13    6 o  304.445   3.6563  530.692   12.740  551.075   19.183  514.611   17.039  310.127   5.4049  299.721   4.9675 10.40567 7.340934 
1 1 1    2   13    7 o  433.659   6.6198  1078.43   32.854  1106.96   47.199  1051.62   45.760  438.883   9.3969  427.781   9.3469 11.10159 13.25386 
1 1 1    2   13    8 o  160.534   1.0460  147.479   1.9217  204.813   13.463  146.286   1.9416  188.985   6.2249  159.884   1.0611 29.10132 6.314662 
1 1 1    2   13    9 o  299.976   4.6092  515.640   15.824  476.395   26.825  536.583   19.596  287.909   8.1411  305.906   5.5974 -17.99658 9.879716 
1 1 1    2   13   10 o  347.073   7.1552  692.045   28.421   0.0000   0.0000  692.045   28.421  ?   ?   347.073   7.1552 0.000000 7.155165 
1 1 1    2   13   11 o  221.786   3.0413  281.712   7.7196  274.211   28.143  282.322   8.0275  217.341   11.354  222.019   3.1593 -4.677917 11.78519 
1 1 1    2   13   12 o  114.688   3.9455   75.393   5.1787 -30.1961   33.462   77.984   5.2418   49.612   23.278  116.643   3.9267 -67.03122 23.60712 
1 1 1    2   13   13 o  245.188   4.6462  344.960   13.038  245.071   34.476  361.630   14.083  203.566   14.902  251.003   4.9027 -47.43683 15.68749 
1 1 1    2   13   14 o   49.939   12.772   15.187   7.3288  110.213   27.682   8.0242   7.5999  134.159   18.524   39.049   13.723 95.10999 23.05300 
1 1 1    2   13   15 o   26.225   12.107  -6.3578   8.4903 -52.0085   30.871  -2.6224   8.8308   40.586   19.861   29.528   13.103 11.05825 23.79427 
1 1 1    2   13   16 o  220.276   3.8739  278.799   9.7660  221.623   97.736  279.376   9.8151  143.510   49.280  220.500   3.8895 -76.99019 49.43320 
1 1 1    2   13   17 o   76.127   20.978   40.465   18.863   39.534   18.960  130.783  186.716   75.152   21.151   90.557   45.120 -15.40554 49.83152 
1 1 1    2   13   18 o   29.238   13.004  -1.4660   8.7454   3.4299   96.245  -1.5068   8.7817   66.211   32.891   29.265   13.023 36.94643 35.37537 
1 1 1    2   13   19 o   51.794   15.008   18.891   9.4113 -25.9261  107.519   19.237   9.4476   56.975   29.047   52.260   15.007 4.715645 32.69479 
1 1 1    2   13   20 o   51.293   15.640   19.957   10.015 -20.5325  125.003   20.218   10.047   51.354   26.469   51.620   15.649 -0.2661400 30.74855 
1 1 1    2   13   21 o   19.982   10.108 -31.4348   11.339   75.693  140.285 -32.1394   11.376   48.126   24.939   19.887   10.067 28.23872 26.89435 
1 1 1    2   13   22 o   43.151   22.421  132.646  141.929  132.646  141.929   0.0000   0.0000   43.151   22.421  ?   ?  0.000000 22.42055 
1 1 1    2   14    0 o  164.956   0.8789  155.709   1.6593  155.708   1.6603  156.172   49.445  164.955   0.8794  161.009   27.841 3.946472 27.85444 
1 1 1    2   14    1 o  211.280   1.9139  255.471   4.6278  268.413   6.6490  243.311   6.4452  216.553   2.6828  206.177   2.7315 10.37579 3.828662 
1 1 1    2   14    2 o  384.957   5.3062  848.876   23.377  829.033   32.876  869.170   33.247  380.227   7.5551  389.332   7.4617 -9.105682 10.61872 
1 1 1    2   14    3 o  463.051   7.0571  1229.37   37.398  1249.41   53.103  1209.65   52.678  466.357   9.9495  458.862   10.031 7.495667 14.12857 
1 1 1    2   14    4 o  359.862   4.9585  741.820   20.421  808.355   29.730  682.385   28.099  375.467   6.9187  344.953   7.1176 30.51425 9.926177 
1 1 1    2   14    5 o  164.844   0.9359  155.500   1.7657  161.465   7.3229  155.132   1.8194  167.922   3.8105  164.648   0.9655 3.273636 3.930903 
1 1 1    2   14    6 o  148.915   1.1039  126.903   1.8813  120.926   9.6256  127.141   1.9183  145.240   5.7909  149.054   1.1246 -3.813950 5.899051 
1 1 1    2   14    7 o  593.160   9.1964  2023.79   62.429  2054.46   88.916  1993.97   87.673  596.084   13.034  587.238   13.045 8.846008 18.44076 
1 1 1    2   14    8 o  371.612   7.0817  793.038   30.118  717.020  143.153  796.559   30.807  335.743   37.921  372.408   7.2284 -36.66437 38.60331 
1 1 1    2   14    9 o  415.061   11.004  995.651   52.270  983.268   52.809  1592.44  366.602  412.403   11.189  433.644   76.674 -21.24109 77.48616 
1 1 1    2   14   10 o  144.998   1.9046  120.348   3.1605   17.093   24.038  122.165   3.1882   62.438   23.967  146.088   1.9069 -83.64984 24.04232 
1 1 1    2   14   11 o  372.320   7.7122  798.502   32.862   0.0000   0.0000  798.502   32.862  ?   ?   372.320   7.7122 0.000000 7.712172 
1 1 1    2   14   12 o  216.967   3.3403  269.773   8.2943   0.0000   0.0000  269.773   8.2943  ?   ?   216.967   3.3403 0.000000 3.340320 
1 1 1    2   14   13 f  272.117   4.8620  425.346   15.141   0.0000   0.0000  425.346   15.141  ?   ?   272.117   4.8620 0.000000 4.861991 
1 1 1    2   14   14 o   41.033   12.663   9.9803   6.5413  -7.6483   28.205   10.982   6.7246   50.974   22.959   42.771   12.766 8.202915 26.26930 
1 1 1    2   14   15 o  103.412   5.2960   61.838   6.2469  112.008   20.903   56.918   6.5460  135.805   13.633   99.098   5.7971 36.70707 14.81478 
1 1 1    2   14   16 f  116.517   4.8881   78.447   6.5182 -37.9449   22.416   89.197   6.8125   33.829   16.630  124.268   4.7902 -90.43941 17.30571 
1 1 1    2   14   17 o   77.935   9.0241   36.848   7.8999   21.780   19.137   39.944   8.6735   56.149   21.424   80.912   9.5508 -24.76236 23.45642 
1 1 1    2   14   18 o   81.034   8.8223   40.369   8.0495   34.937   91.382   40.412   8.0810   60.638   30.413   81.056   8.8553 -20.41820 31.67613 
1 1 1    2   14   19 o  102.004   7.7274   63.737   8.9538 -28.2933  108.412   64.369   8.9845   50.785   26.100  102.522   7.7139 -51.73674 27.21588 
1 1 1    2   14   20 o   32.282   14.214   3.2703   10.194   8.4766  120.896   3.2330   10.231   47.007   24.296   32.287   14.227 14.71982 28.15436 
1 1 1    2   15    0 o  394.681   5.7295  892.542   25.880  886.005   36.433  899.201   36.769  392.977   8.1007  395.891   8.1154 -2.913635 11.46657 
1 1 1    2   15    1 o  197.261   1.1552  222.677   2.6080  222.858   3.5059  222.452   3.9025  197.337   1.5524  197.154   1.7295 0.1824646 2.324051 
1 1 1    2   15    2 o  444.607   6.5863  1133.37   33.513  1105.68   47.091  1161.78   47.705  438.701   9.3794  449.714   9.2689 -11.01334 13.18653 
1 1 1    2   15    3 o   74.218   1.5247   31.524   1.2951   33.165   3.5350   31.269   1.3918   75.989   4.0797   73.917   1.6453 2.072121 4.399006 
1 1 1    2   15    4 o  472.385   7.2149  1280.52   39.005  1328.50   55.718  1234.41   54.622  480.494   10.132  463.123   10.306 17.37103 14.45225 
1 1 1    2   15    5 o  313.168   4.1533  561.792   14.886  565.171   22.090  558.982   20.147  313.912   6.1489  312.246   5.6378 1.666443 8.342264 
1 1 1    2   15    6 o  208.030   31.545  269.038   72.747  269.038   72.747   0.0000   0.0000  208.030   31.545  ?   ?  0.000000 31.54527 
1 1 1    2   15    7 o  187.536   6.7484  201.959   14.484  203.159   14.557   82.815  145.012  188.091   6.7623  133.574   56.088 54.51740 56.49384 
1 1 1    2   15    8 o  119.687   1.6594   81.991   2.2730  105.289   17.094   81.571   2.2934  134.454   11.211  119.380   1.6786 15.07430 11.33600 
1 1 1    2   15    9 o  115.151   3.6704   75.979   4.8370   24.352   23.185   78.329   4.9458   67.184   23.931  116.917   3.6963 -49.73279 24.21473 
1 1 1    2   15   10 o  379.420   8.0358  830.060   34.894   0.0000   0.0000  830.060   34.894  ?   ?   379.420   8.0358 0.000000 8.035756 
1 1 1    2   15   11 o   54.512   8.7709   17.607   5.2863   47.421   25.413   16.258   5.4045   86.136   24.573   52.212   9.3897 33.92426 26.30584 
1 1 1    2   15   12 o   72.284   7.0663   30.435   5.7709 -26.0113   26.208   33.312   5.9161   42.804   20.243   75.682   6.9065 -32.87808 21.38868 
1 1 1    2   15   13 o  174.197   39.864  239.041   77.753  239.041   77.753   0.0000   0.0000  174.197   39.864  ?   ?  0.000000 39.86383 
1 1 1    2   15   14 o   61.298   22.876   22.200   21.547   23.372   21.660 -88.9684  211.013   62.244   22.994   88.883   44.794 -26.63858 50.35073 
1 1 1    2   15   15 o   87.226   6.3938   44.530   6.3383   97.848   20.088   38.635   6.6795  124.755   14.330   80.940   7.2889 43.81496 16.07707 
1 1 1    2   15   16 o  113.799   4.8578   75.178   6.3267   54.173   23.390   76.836   6.5717   82.201   23.615  115.001   4.9932 -32.80047 24.13668 
1 1 1    2   15   17 o  111.601   4.8675   72.687   6.2168   79.312   19.778   71.960   6.5487  105.215   17.005  110.908   5.1594 -5.693626 17.77049 
1 1 1    2   15   18 f   24.078   11.475  -7.9331   8.7444  -3.4069   92.881  -7.9736   8.7835   51.182   26.169   24.121   11.496 27.06110 28.58283 
1 1 1    2   15   19 o   18.799   9.5459 -33.6984   10.771 -13.7146   99.911 -33.9334   10.834   46.040   23.727   18.839   9.5669 27.20118 25.58271 
1 1 1    2   16    0 o  355.202   4.7294  722.774   19.225  698.162   26.879  748.555   27.510  348.902   6.7314  361.284   6.6534 -12.38193 9.464683 
1 1 1    2   16    1 o  597.015   9.2492  2048.82   63.196  2027.53   89.141  2070.33   89.606  592.544   13.145  598.794   13.076 -6.250427 18.54073 
1 1 1    2   16    2 o   66.055   4.2778   25.098   3.2165  -1.0873   4.7106   47.972   4.4026   22.243   9.7308   91.515   4.2036 -69.27220 10.59995 
1 1 1    2   16    3 f  129.298   1.0517   95.671   1.5563   91.040   6.1096   95.993   1.6094  126.064   4.2347  129.515   1.0858 -3.451134 4.371691 
1 1 1    2   16    4 o   52.487   6.1203   16.017   3.6074   10.515   9.1120   17.040   3.9283   44.216   15.049   54.110   6.4719 -9.893768 16.38162 
1 1 1    2   16    5 o  306.853   4.3440  539.563   15.255  560.647   23.206  523.518   20.244  312.519   6.4883  302.082   5.8556 10.43729 8.739898 
1 1 1    2   16    6 o   80.162   17.037   39.021   15.149   39.292   15.254   19.536  129.416   80.433   17.097  114.383   50.489 -33.94933 53.30542 
1 1 1    2   16    7 o  121.726   13.552   87.272   18.559   87.272   18.559   0.0000   0.0000  121.726   13.552  ?   ?  0.000000 13.55185 
1 1 1    2   16    8 o  319.886   4.7260  586.972   17.302  577.698   28.539  592.362   21.755  316.664   7.8749  321.128   5.9195 -4.464874 9.851669 
1 1 1    2   16    9 o  244.133   4.0732  341.776   11.380   0.0000   0.0000  341.776   11.380  ?   ?   244.133   4.0732 0.000000 4.073175 
1 1 1    2   16   10 o  217.050   3.1369  269.985   7.7921  192.911   25.991  277.596   8.1678  181.016   12.625  220.077   3.2429 -39.06163 13.03517 
1 1 1    2   16   11 o  190.839   2.6731  208.683   5.8382   92.489   29.890  213.292   5.9529  120.003   22.593  192.933   2.6960 -72.92940 22.75301 
1 1 1    2   16   12 o   35.565   11.930   7.1117   5.7260   55.371   53.643   6.5555   5.7589   89.545   35.386   34.675   11.959 54.86974 37.35252 
1 1 1    2   16   13 o   26.358   13.411 -80.1810   22.022 -84.3210   22.184  200.209  182.569  ?   ?   104.903   50.624 0.000000 50.62442 
1 1 1    2   16   14 o  168.186   11.563  172.678   22.122  172.678   22.122   0.0000   0.0000  168.186   11.563  ?   ?  0.000000 11.56309 
1 1 1    2   16   15 o   39.056   13.237   9.4654   7.0499   15.808   21.423   8.6951   7.4657   51.971   21.671   38.172   13.582 13.79817 25.57491 
1 1 1    2   16   16 o   58.224   10.546   21.743   6.7685   3.0721   25.005   23.219   7.0310   44.966   20.765   60.182   10.595 -15.21600 23.31209 
1 1 1    2   16   17 o  145.074   4.2522  122.882   7.0599 -69.8595   21.846  145.358   7.4601   25.435   12.979  157.874   4.1289 -132.4386 13.61978 
1 1 1    2   16   18 o  109.402   5.8502   71.955   7.2982   99.143   96.150   71.797   7.3193   50.391   25.828  109.260   5.8750 -58.86906 26.48805 
1 1 1    2   17    0 o  104.968   1.0616   63.053   1.2753   56.575   1.9466   67.924   1.6880   99.424   1.7107  108.944   1.3538 -9.520454 2.181609 
1 1 1    2   17    1 o   99.897   2.0659   57.121   2.3619   50.290   2.9755   68.757   3.8835   93.723   2.7741  109.582   3.0966 -15.85893 4.157430 
1 1 1    2   17    2 o  112.283   1.3447   72.152   1.7280   49.431   5.1379   75.049   1.8349   92.740   4.8577  114.514   1.4001 -21.77407 5.055406 
1 1 1    2   17    3 o   72.566   4.5326   30.297   3.7454   21.218   45.084   30.360   3.7584   79.210   32.053   72.641   4.5437 6.568481 32.37302 
1 1 1    2   17    4 o  294.758   6.0293  498.674   20.339  498.871   20.585  490.615  131.915  294.806   6.1013  269.667   44.281 25.13861 44.69931 
1 1 1    2   17    5 o  168.804   1.2845  163.081   2.4814  119.227   11.053  165.408   2.5465  144.044   6.7045  170.004   1.3088 -25.96045 6.831094 
1 1 1    2   17    6 o  125.461   1.3396   90.089   1.9234   84.599   11.430   90.249   1.9513  120.870   8.3137  125.572   1.3578 -4.702583 8.423793 
1 1 1    2   17    7 o  182.007   2.6302  189.719   5.4787   91.848   14.771  205.332   5.8996  125.461   10.380  189.343   2.7225 -63.88182 10.73155 
1 1 1    2   17    8 o  347.270   44.023  883.360  171.034  883.360  171.034   0.0000   0.0000  347.270   44.023  ?   ?  0.000000 44.02308 
1 1 1    2   17    9 o   63.524   8.1330   23.722   5.7769 -92.7777   22.834   31.689   5.9712  ?   ?    73.752   7.1648 0.000000 7.164849 
1 1 1    2   17   10 o  216.159   3.7172  268.173   9.1956   0.0000   0.0000  268.173   9.1956  ?   ?   216.159   3.7172 0.000000 3.717151 
1 1 1    2   17   11 o  194.398   12.392  226.579   27.426  230.139   27.658   16.752  212.346  195.920   12.399   96.774   48.201 99.14587 49.77040 
1 1 1    2   17   12 o   69.147   7.6475   28.295   5.9506 -109.2113   23.220   37.960   6.1562  ?   ?    80.474   6.7466 0.000000 6.746561 
1 1 1    2   17   13 o  147.681   3.3311  125.529   5.6300  111.390   21.854  126.534   5.8267  131.649   14.759  148.244   3.4343 -16.59468 15.15352 
1 1 1    2   17   14 o   79.145   6.7379   37.227   6.0450   66.260   20.748   34.534   6.3191   94.499   19.818   75.936   7.3638 18.56285 21.14151 
1 1 1    2   17   15 o   38.289   12.763   9.6131   6.5533 -70.9841   22.310   17.224   6.8557   26.222   13.356   50.759   11.992 -24.53668 17.95004 
1 1 1    2   17   16 o   17.291   8.7596 -27.4206   8.7196   90.434   26.456 -41.7825   9.2356   96.137   24.094  ?   ?  0.000000 24.09379 
1 1 1    2   18    0 o  112.951   1.1586   73.012   1.4977   66.963   2.4983   76.406   1.8713  108.160   2.0182  115.544   1.4152 -7.383202 2.464956 
1 1 1    2   18    1 o   57.702   8.0443   19.516   5.1678   53.174   55.806   19.225   5.1901   98.929   36.836   57.245   8.1525 41.68401 37.72731 
1 1 1    2   18    2 o  103.728   5.2579   61.876   6.2214   61.452   6.2419  126.054   76.833  103.368   5.2941  136.193   43.591 -32.82489 43.91088 
1 1 1    2   18    3 o  270.089   3.5697  417.942   11.034  381.791   16.094  450.004   15.157  257.933   5.4522  280.128   4.7277 -22.19510 7.216479 
1 1 1    2   18    4 f  167.714   1.4906  160.995   2.8611  124.851   8.8778  165.184   3.0223  147.490   5.2595  169.880   1.5545 -22.38974 5.484416 
1 1 1    2   18    5 o  289.691   6.4151  482.646   21.268  482.646   21.268   0.0000   0.0000  289.691   6.4151  ?   ?  0.000000 6.415095 
1 1 1    2   18    6 o  110.475   3.0553   69.932   3.8630   33.456   14.837   72.585   4.0010   73.412   17.836  112.548   3.1062 -39.13576 18.10444 
1 1 1    2   18    8 o  195.185   2.9063  218.390   6.4921  166.167   20.577  224.163   6.8416  168.056   10.755  197.734   3.0233 -29.67743 11.17209 
1 1 1    2   18    9 o   85.799   35.286   48.811   55.721   48.811   55.721   0.0000   0.0000   85.799   35.286  ?   ?  0.000000 35.28563 
1 1 1    2   18   10 o   83.324   26.937   51.485   29.284   52.163   29.701   27.810  175.438   83.730   27.134   88.907   44.206 -5.176903 51.86914 
1 1 1    2   18   11 o  129.901   3.3184   97.046   4.9333  124.366   27.970   96.169   5.0118  136.622   18.353  129.299   3.3869 7.323029 18.66245 
1 1 1    2   18   12 o  112.329   4.3462   73.019   5.5873   77.650   24.161   72.758   5.7429  102.497   21.293  112.089   4.4769 -9.592056 21.75833 
1 1 1    2   18   13 o  125.316   3.9106   90.924   5.6085 -30.3094   22.694   98.810   5.7880   34.002   16.718  130.653   3.8709 -96.65079 17.16074 
1 1 1    2   18   14 o   45.794   12.383   14.283   6.6459 -94.8641   22.346   24.874   6.9609  ?   ?    62.334   10.104 0.000000 10.10352 
1 1 1    2   18   15 o  141.528   4.2887  117.157   6.9464   96.790   72.739  117.344   6.9783   57.378   28.519  141.629   4.3053 -84.25082 28.84177 
1 1 1    2   19    0 o  106.557   3.1901   65.042   3.8903   65.065   3.8999   60.425   55.585  106.576   3.1974  100.892   36.904 5.683617 37.04255 
1 1 1    2   19    1 o  287.454   3.8439  473.612   12.645  417.754   17.517  534.392   18.273  269.709   5.6752  305.128   5.2328 -35.41895 7.719423 
1 1 1    2   19    2 o  305.313   4.2290  534.579   14.777  488.727   20.768  581.597   21.030  291.553   6.2241  318.154   5.7757 -26.60159 8.491072 
1 1 1    2   19    3 o   94.871   3.4890   51.590   3.7882   30.683   8.3617   56.989   4.2493   71.971   10.458   99.701   3.7241 -27.73031 11.10116 
1 1 1    2   19    4 o  177.581   1.7917  180.543   3.6413   81.490   9.7505  196.596   3.9252  118.633   7.2159  185.304   1.8509 -66.67113 7.449497 
1 1 1    2   19    5 o  116.294   2.2781   77.464   3.0320   47.801   11.478   79.689   3.1437   89.638   11.450  117.949   2.3289 -28.31126 11.68466 
1 1 1    2   19    6 o  137.478   1.5605  108.212   2.4553  159.263   14.920  106.790   2.4892  165.683   7.8685  136.571   1.5926 29.11153 8.028077 
1 1 1    2   19    7 o   91.477   4.9047   48.335   5.1161   88.616   60.019   48.041   5.1348  102.643   38.205   91.191   4.9385 11.45210 38.52253 
1 1 1    2   19    8 o   34.071   16.928 -53.6064   25.532 -56.6511   25.844   69.942  164.634   33.810   16.836   92.459   45.373 -58.64822 48.39601 
1 1 1    2   19    9 o   51.042   11.162   16.252   6.3385   23.327   24.559   15.747   6.5607   61.050   24.001   50.084   11.663 10.96603 26.68507 
1 1 1    2   19   10 o   84.785   6.4539   42.294   6.2154   0.0000   0.0000   42.294   6.2154  ?   ?    84.785   6.4539 0.000000 6.453893 
1 1 1    2   19   11 o  118.768   5.0729   82.137   6.8953  119.153   27.328   79.621   7.1259  128.688   19.138  116.829   5.3295 11.85857 19.86662 
1 1 1    2   19   12 o  123.975   4.1616   89.248   5.9046  134.719   24.562   86.459   6.0830  139.187   15.693  121.937   4.3590 17.25087 16.28715 
1 1 1    2   19   13 o  119.040   4.5967   82.874   6.2623  -3.1787   24.843   88.713   6.4713   41.120   19.523  123.166   4.5910 -82.04536 20.05563 
1 1 1    2   19   14 o   52.416   12.068   19.136   7.0898   27.549   60.022   19.017   7.1397   49.588   24.839   52.158   12.181 -2.569714 27.66523 
1 1 1    2   20    0 o  137.358   1.7326  108.017   2.7237  109.153   5.2259  107.593   3.1914  137.988   3.3092  137.075   2.0344 0.9126587 3.884531 
1 1 1    2   20    1 o  125.320   2.7082   89.988   3.8842   40.815   6.4790  117.577   4.8531   83.837   6.8115  143.231   2.9606 -59.39383 7.427110 
1 1 1    2   20    2 o  159.727   2.0646  146.114   3.7741   94.373   7.9940  160.954   4.2812  128.045   5.4552  167.630   2.2316 -39.58545 5.893963 
1 1 1    2   20    3 o  194.307   2.4206  216.329   5.3827  168.412   10.603  232.968   6.2478  170.993   5.4180  201.608   2.7078 -30.61519 6.056954 
1 1 1    2   20    4 o  155.271   2.0292  138.105   3.6059   71.928   11.389  145.479   3.8015  110.592   9.0785  159.357   2.0844 -48.76513 9.314749 
1 1 1    2   20    5 o  110.743   2.6369   70.327   3.3420   59.936   14.292   70.928   3.4373   99.168   12.898  111.210   2.7007 -12.04225 13.17818 
1 1 1    2   20    6 o   74.983   5.5686   32.707   4.7445   8.3279   16.492   34.907   4.9540   46.951   19.239   77.463   5.6264 -30.51259 20.04528 
1 1 1    2   20    7 o   21.009   10.073  -9.1858   6.9638 -39.5206   21.158  -5.5002   7.3747   31.989   15.807   24.121   11.188 7.867474 19.36527 
1 1 1    2   20    8 o   70.574   7.8747   29.757   6.2518   49.110   24.479   28.407   6.4663   78.862   24.523   68.740   8.3939 10.12206 25.91934 
1 1 1    2   20    9 o   39.417   13.905   9.4205   7.8098 -56.5336   25.441   16.282   8.2060   31.979   16.040   49.505   13.908 -17.52653 21.23042 
1 1 1    2   20   10 o   46.031   13.031   14.172   7.1747  164.722   28.300   3.8301   7.4170  154.228   16.279   31.665   12.931 122.5630 20.78977 
1 1 1    2   20   11 o   91.977   7.2178   51.015   7.5368  -2.6700   32.320   54.103   7.7504   45.725   21.865   94.744   7.2018 -49.01938 23.02031 
1 1 1    2   20   12 o   79.441   8.6485   39.451   7.7359   31.572   61.935   39.576   7.7970   52.917   26.304   79.522   8.7097 -26.60492 27.70818 
1 1 1    2   21    0 o  257.030   3.2296  379.056   9.5000  357.608   13.543  399.836   13.330  249.263   4.7473  263.672   4.4174 -14.40886 6.484632 
1 1 1    2   21    1 o  150.735   2.2638  130.204   3.9052  106.622   6.8412  141.602   4.7563  136.133   4.3911  157.153   2.6445 -21.02039 5.125907 
1 1 1    2   21    2 o  101.777   4.0011   59.570   4.6605   73.343   9.8319   55.578   5.2929  111.927   7.7227   98.214   4.7089 13.71293 9.045150 
1 1 1    2   21    3 o  220.006   5.8680  280.313   14.775  280.313   14.775   0.0000   0.0000  220.006   5.8680  ?   ?  0.000000 5.867952 
1 1 1    2   21    4 o  146.167   1.8117  122.415   3.0306  147.251   66.392  122.363   3.0337  117.350   40.598  146.136   1.8139 -28.78664 40.63860 
1 1 1    2   21    5 o  170.095   8.3168  170.809   16.190  172.769   16.281  -2.6792  153.160  171.069   8.3160   76.953   38.702 94.11579 39.58520 
1 1 1    2   21    6 o   63.929   8.1097   24.546   5.7999   53.079   19.865   21.887   6.0641   85.857   20.500   59.939   9.1285 25.91793 22.44045 
1 1 1    2   21    7 o  ?   ?  -30.4917   7.3243 -58.4414   22.990 -27.3345   7.7269   29.510   14.861   15.985   8.1138 13.52511 16.93184 
1 1 1    2   21    8 o  155.858   3.6337  140.343   6.4815   0.0000   0.0000  140.343   6.4815  ?   ?   155.858   3.6337 0.000000 3.633709 
1 1 1    2   21    9 o   96.511   5.3842   54.775   5.9233   61.616   29.000   54.477   6.0509   77.104   26.823   96.182   5.5201 -19.07758 27.38493 
1 1 1    2   21   10 o   17.662   8.8058 -16.6115   7.1627   72.766   29.892 -22.0561   7.3777   79.862   27.256   16.419   8.2873 63.44250 28.48845 
1 1 1    2   21   11 o   45.418   13.320   14.857   7.3731   44.870   59.018   14.382   7.4314   52.800   26.146   44.628   13.443 8.172256 29.39963 
1 1 1    2   22    0 o   73.987   5.3177   31.800   4.4727   6.7871   8.0875   42.821   5.3683   37.218   13.990   85.872   5.4912 -48.65402 15.02942 
1 1 1    2   22    1 o  153.954   2.6789  136.011   4.7200  101.960   8.4748  151.323   5.6829  132.675   5.5814  162.320   3.0592 -29.64442 6.364791 
1 1 1    2   22    2 o  207.232   3.9625  247.416   9.3977  325.426   92.621  246.604   9.4465  166.548   46.704  206.883   3.9898 -40.33493 46.87447 
1 1 1    2   22    3 o  ?   ?  -69.4482   14.418 -72.0774   14.514  125.670  125.038  ?   ?    86.210   41.675 0.000000 41.67454 
1 1 1    2   22    4 o   16.534   8.3172 -20.7612   7.0903 -87.7367   16.948  -6.5528   7.8063  ?   ?    24.130   11.297 0.000000 11.29692 
1 1 1    2   22    5 o   67.062   7.9830   27.068   6.0065  -6.1253   20.818   30.082   6.2733   40.815   18.883   70.784   7.8776 -29.96894 20.46029 
1 1 1    2   22    6 o   56.639   9.7519   20.019   6.0932 -32.4026   22.637   24.113   6.3267   33.833   16.647   62.588   9.0990 -28.75580 18.97141 
1 1 1    2   22    7 o   88.142   5.0114   45.497   5.0344   5.9092   26.778   46.948   5.1258   47.537   21.782   89.536   5.0225 -41.99950 22.35381 
1 1 1    2   22    8 o   69.843   9.4268   30.648   7.3426 -23.5107   28.804   34.412   7.5934   38.887   19.062   74.258   9.1272 -35.37094 21.13469 
1 1 1    2   22    9 o  109.244   5.5162   70.767   6.8743   59.373   62.343   70.907   6.9164   56.507   27.769  109.332   5.5457 -52.82522 28.31711 
1 1 1    2   23    0 o  112.008   42.625  163.503   75.630  163.503   75.630   0.0000   0.0000  112.008   42.625  ?   ?  0.000000 42.62545 
1 1 1    2   23    1 o   84.969   10.988   44.385   10.434   44.189   10.473   70.959  121.972   84.740   11.063   79.019   38.833 5.721062 40.37852 
1 1 1    2   23    2 o   51.778   10.991   16.892   6.3118  -0.1753   12.268   23.036   7.3607   35.318   15.570   60.678   11.005 -25.36002 19.06621 
1 1 1    2   23    3 o   83.163   4.9810   40.320   4.7189   40.760   14.712   40.269   4.9821   76.592   17.204   83.019   5.2710 -6.426819 17.99318 
1 1 1    2   23    4 o   40.361   12.238   10.509   6.1440   36.757   19.059   7.4647   6.4905   67.858   21.709   35.587   12.663 32.27048 25.13282 
1 1 1    2   23    5 o   35.433   11.912   7.8265   5.7089   37.181   23.870   6.0456   5.8795   64.215   24.056   32.710   11.997 31.50512 26.88108 
1 1 1    2   23    6 o  ?   ?  -38.7049   6.5499 -19.2390   27.756 -39.8528   6.7403   39.447   19.201  ?   ?  0.000000 19.20056 
1 1 1    2   23    7 o   67.534   7.5777   27.969   5.7557   44.446   57.549   27.803   5.7847   55.849   27.285   67.289   7.6475 -11.44057 28.33625 
1 1 1    3  -21    0 o   31.175   14.869 -10.6173   14.744 -10.8125   14.961  -4.0271   86.940   31.335   14.954   53.728   27.266 -22.39342 31.09735 
1 1 1    3  -21    1 o  114.376   9.0634   80.545   11.767   81.222   11.866   40.478   91.246  114.822   9.1043   60.084   30.171 54.73744 31.51440 
1 1 1    3  -21    2 o   75.380   11.317   36.270   9.4613   35.885   9.5295   62.888   79.234   74.856   11.491   65.731   32.092 9.125031 34.08677 
1 1 1    3  -21    3 o   61.284   30.963 -18.3981  104.508   0.0000   0.0000 -18.3981  104.508  ?   ?    61.284   30.963 0.000000 30.96297 
1 1 1    3  -21    4 o   88.238   6.3554   45.927   6.3750   46.002   6.4088   38.908   62.096   88.298   6.3851   66.784   31.453 21.51394 32.09495 
1 1 1    3  -21    5 o  111.475   3.8583   71.739   4.9223   71.692   4.9363   80.147   65.439  111.435   3.8706   78.502   35.196 32.93324 35.40777 
1 1 1    3  -21    6 o  106.384   38.371  140.499   59.788   0.0000   0.0000  140.499   59.788  ?   ?   106.384   38.371 0.000000 38.37098 
1 1 1    3  -21    7 o   48.413   9.9075   14.551   5.3045   14.629   5.3475   9.7769   41.876   48.527   9.9625   59.440   27.238 -10.91307 29.00253 
1 1 1    3  -20    0 o   38.104   17.108   0.1626   15.519  -0.8372   15.809   26.658   81.384   37.840   17.102   62.398   30.864 -24.55864 35.28594 
1 1 1    3  -20    1 o  ?   ?  -66.3564   14.843 -68.1682   15.145 -22.2663   74.710  ?   ?    58.457   29.029 0.000000 29.02859 
1 1 1    3  -20    2 o  113.340   8.4622   77.022   10.897   77.266   10.936   42.906  129.374  113.510   8.4798   71.047   35.710 42.46234 36.70254 
1 1 1    3  -20    3 o  132.563   5.7980  102.400   8.7963  103.299   8.8634   43.639   71.627  133.137   5.8171   72.057   33.889 61.07993 34.38457 
1 1 1    3  -20    4 o   54.668   11.501   18.814   6.9678   18.571   7.0108   38.394   63.000   54.256   11.639   72.251   33.219 -17.99461 35.19881 
1 1 1    3  -20    5 o   97.567   5.1200   55.282   5.6971   55.533   5.7325   35.163   51.288   97.783   5.1406   71.459   31.651 26.32418 32.06572 
1 1 1    3  -20    6 o  106.295   3.8175   65.064   4.6440   65.340   4.6684   38.930   45.469  106.518   3.8296   73.122   31.089 33.39590 31.32422 
1 1 1    3  -20    8 o  196.407   1.6654  220.983   3.7436  221.269   3.7518  156.203   56.408  196.534   1.6680  131.207   36.326 65.32697 36.36414 
1 1 1    3  -20   10 o  105.121   1.2500   63.271   1.5039   63.274   1.5048   60.269   43.172  105.124   1.2507   85.602   32.293 19.52210 32.31771 
1 1 1    3  -20   11 o   89.502   33.267   67.832   45.477   0.0000   0.0000   67.832   45.477  ?   ?    89.502   33.267 0.000000 33.26732 
1 1 1    3  -19    0 o   94.709   15.611   59.111   16.331   61.507   16.709   7.9721   77.193   96.613   15.647   66.325   32.222 30.28731 35.82043 
1 1 1    3  -19    1 o  154.400   7.8848  140.911   13.886  140.016   13.956  229.913  139.211  153.866   7.9525   95.938   45.737 57.92805 46.42358 
1 1 1    3  -19    2 o   80.782   37.046   59.838   77.670   0.0000   0.0000   59.838   77.670  ?   ?    80.782   37.046 0.000000 37.04582 
1 1 1    3  -19    3 o  173.937   4.2902  174.420   8.5402  175.716   8.5990   80.525   73.190  174.578   4.3039   88.498   38.546 86.08008 38.78513 
1 1 1    3  -19    4 o   89.964   38.203   77.767   68.502   0.0000   0.0000   77.767   68.502  ?   ?    89.964   38.203 0.000000 38.20286 
1 1 1    3  -19    6 o   81.559   37.733   31.859   83.128   0.0000   0.0000   31.859   83.128  ?   ?    81.559   37.733 0.000000 37.73308 
1 1 1    3  -19    7 o  104.190   2.5056   62.245   2.9877   62.449   2.9941   15.141   45.565  104.359   2.5069   67.946   29.977 36.41383 30.08129 
1 1 1    3  -19    8 o   35.207   10.175   7.4956   4.3305   7.1261   4.3630   32.021   35.545   34.458   10.282   71.968   28.689 -37.50969 30.47626 
1 1 1    3  -19    9 o   91.882   2.3337   48.390   2.4540   48.458   2.4605   35.722   33.619   91.946   2.3383   73.846   28.344 18.10003 28.43993 
1 1 1    3  -19   10 o   54.203   4.5440   17.033   2.7928   16.987   2.8023   23.763   33.898   54.126   4.5665   67.539   27.619 -13.41316 27.99397 
1 1 1    3  -19   11 o   55.948   5.4545   18.236   3.4481   18.373   3.4665   5.4249   33.547   56.158   5.4627   58.939   25.872 -2.780968 26.44203 
1 1 1    3  -19   12 o   90.769   41.073   55.315   91.498   0.0000   0.0000   55.315   91.498  ?   ?    90.769   41.073 0.000000 41.07341 
1 1 1    3  -18    0 o  127.366   13.039   99.397   18.738   99.023   18.986  113.426  116.271  126.984   13.260   95.959   44.476 31.02512 46.41105 
1 1 1    3  -18    1 o   53.933   19.890   16.668   16.193   19.369   16.690 -26.6276   66.832   56.636   20.290   66.383   31.659 -9.746330 37.60325 
1 1 1    3  -18    2 o  188.603   6.6782  206.212   14.415  211.109   14.666   66.937   78.215  190.815   6.7158   92.728   40.117 98.08739 40.67511 
1 1 1    3  -18    3 o  126.269   7.8074   93.078   11.227   94.308   11.398   52.981   65.093  127.081   7.8757   88.638   37.417 38.44376 38.23701 
1 1 1    3  -18    4 o   56.100   15.250   19.721   10.048   21.007   10.185 -27.4496   61.663   57.853   15.189   66.364   31.282 -8.511230 34.77477 
1 1 1    3  -18    5 o  117.472   46.974  135.488   95.588   0.0000   0.0000  135.488   95.588  ?   ?   117.472   46.974 0.000000 46.97430 
1 1 1    3  -18    6 o   85.898   5.5085   42.699   5.3866   43.026   5.4228   18.440   46.722   86.224   5.5244   72.583   31.203 13.64163 31.68798 
1 1 1    3  -18    7 o  148.787   1.1081  126.714   1.8868  126.834   1.8886   62.330   43.678  148.857   1.1086   92.907   32.873 55.95061 32.89170 
1 1 1    3  -18    8 f   86.761   2.4279   43.134   2.4108   43.273   2.4174   18.210   32.431   86.900   2.4307   65.542   26.933 21.35789 27.04246 
1 1 1    3  -18   10 o  148.085   0.8903  125.508   1.5088  125.508   1.5088   0.0000   0.0000  148.085   0.8903  ?   ?  0.000000 0.8902997 
1 1 1    3  -18   11 o   91.087   41.680   32.074   97.577   0.0000   0.0000   32.074   97.577  ?   ?    91.087   41.680 0.000000 41.68003 
1 1 1    3  -18   12 o   67.970   1.3703   26.449   1.0660   26.451   1.0667   24.513   29.399   67.974   1.3712   67.385   26.328 0.5886612 26.36357 
1 1 1    3  -18   13 o   85.423   1.2422   41.772   1.2144   41.803   1.2151   16.959   34.239   85.455   1.2425   65.642   27.386 19.81258 27.41409 
1 1 1    3  -17    0 o  123.066   13.339   91.012   18.486   99.740   19.173 -24.2596   69.674  128.962   13.176   72.064   33.742 56.89816 36.22287 
1 1 1    3  -17    1 o   56.952   20.556   17.885   17.163   15.966   17.701   47.994   70.128   55.615   20.739   92.808   38.989 -37.19313 44.16130 
1 1 1    3  -17    2 o   28.914   14.167 -29.5921   15.853 -29.6211   16.396 -29.1763   62.112   29.672   14.510   68.979   32.152 -39.30737 35.27491 
1 1 1    3  -17    3 o   94.720   11.714   53.254   12.428   52.957   12.624   62.568   70.674   94.382   11.955  100.391   40.304 -6.008881 42.03959 
1 1 1    3  -17    4 o   66.275   31.712 -63.6987   68.228   0.0000   0.0000 -63.6987   68.228  ?   ?    66.275   31.712 0.000000 31.71224 
1 1 1    3  -17    5 o  235.049   4.4829  317.128   12.059  317.128   12.059   0.0000   0.0000  235.049   4.4829  ?   ?  0.000000 4.482898 
1 1 1    3  -17    6 o  170.037   2.4348  165.595   4.7381  166.188   4.7544   79.481   57.320  170.340   2.4388  107.215   37.687 63.12510 37.76540 
1 1 1    3  -17    7 o  118.693   2.4636   80.691   3.3465   80.627   3.3553   92.948   46.325  118.645   2.4710  115.821   33.222 2.824478 33.31348 
1 1 1    3  -17    8 o   49.068   5.6912   14.032   3.1366   13.954   3.1523   21.815   31.529   48.924   5.7390   68.922   27.163 -19.99836 27.76269 
1 1 1    3  -17    9 o  102.382   1.1095   59.993   1.3001   60.044   1.3012   29.810   31.705  102.425   1.1100   73.644   27.697 28.78136 27.71931 
1 1 1    3  -17   10 o  226.164   2.7508  293.085   7.1201  293.085   7.1201   0.0000   0.0000  226.164   2.7508  ?   ?  0.000000 2.750837 
1 1 1    3  -17   11 o  121.174   0.8854   84.033   1.2279   84.124   1.2290   31.876   29.465  121.240   0.8857   73.593   26.876 47.64642 26.89096 
1 1 1    3  -17   12 o  139.635   0.7654  111.585   1.2232  111.585   1.2232   0.0000   0.0000  139.635   0.7654  ?   ?  0.000000 0.7654276 
1 1 1    3  -17   14 o  111.348   0.8614   70.958   1.0977   70.990   1.0983   40.232   34.210  111.373   0.8617   79.616   28.977 31.75683 28.99022 
1 1 1    3  -16    0 o  242.402   7.5558  339.006   20.961  341.236   21.164  224.086  151.947  243.185   7.6042  153.036   59.837 90.14911 60.31821 
1 1 1    3  -16    1 o  139.737   13.745  115.498   21.697  116.814   21.959   61.446  140.736  140.508   13.835  118.135   52.372 22.37266 54.16907 
1 1 1    3  -16    2 o  198.327   9.3363  227.423   21.191  227.306   21.250  248.246  284.447  198.271   9.3650  158.832   72.091 39.43846 72.69708 
1 1 1    3  -16    3 o  135.838   63.974   33.217  256.842   0.0000   0.0000   33.217  256.842  ?   ?   135.838   63.974 0.000000 63.97375 
1 1 1    3  -16    4 o   73.080   16.249   32.579   13.239   33.294   13.334 -16.6126  110.607   73.895   16.213   98.043   44.675 -24.14738 47.52589 
1 1 1    3  -16    5 f  125.031   6.6858   90.112   9.5322   89.771   9.5752  127.919  100.749  124.786   6.7296  135.399   49.660 -10.61276 50.11396 
1 1 1    3  -16    6 o  265.137   38.644  467.054  113.812   0.0000   0.0000  467.054  113.812  ?   ?   265.137   38.644 0.000000 38.64381 
1 1 1    3  -16    7 o  173.729   32.933  195.764   63.082   0.0000   0.0000  195.764   63.082  ?   ?   173.729   32.933 0.000000 32.93286 
1 1 1    3  -16    8 o  148.084   1.0003  125.496   1.6953  125.593   1.6968   73.409   39.441  148.141   1.0008  106.618   30.675 41.52357 30.69126 
1 1 1    3  -16    9 o   96.049   1.2901   52.800   1.4181   52.826   1.4192   35.016   37.458   96.072   1.2907   81.074   30.181 14.99831 30.20819 
1 1 1    3  -16   10 o   71.825   1.4191   29.527   1.1665   29.526   1.1675   30.002   28.094   71.824   1.4204   73.456   26.324 -1.632324 26.36244 
1 1 1    3  -16   12 o  103.462   0.7973   61.259   0.9441   61.274   0.9446   48.523   27.874  103.475   0.7977   86.910   26.002 16.56487 26.01463 
1 1 1    3  -16   14 o   51.161   23.903 -25.2255   34.652   0.0000   0.0000 -25.2255   34.652  ?   ?    51.161   23.903 0.000000 23.90314 
1 1 1    3  -16   15 o   84.177   32.439   42.149   44.158   0.0000   0.0000   42.149   44.158  ?   ?    84.177   32.439 0.000000 32.43911 
1 1 1    3  -15    0 o  172.790   10.953  173.728   21.547  174.153   21.700  143.902  181.878  172.985   11.018  144.140   61.752 28.84480 62.72774 
1 1 1    3  -15    1 o  171.157   11.416  170.508   22.233  169.695   22.389  228.174  188.540  170.719   11.527  165.243   66.009 5.475754 67.00799 
1 1 1    3  -15    2 o  259.330   8.3961  387.301   24.919  389.297   25.055  204.913  239.537  259.992   8.4204  164.278   70.637 95.71420 71.13730 
1 1 1    3  -15    3 o  167.109   11.038  162.129   20.991  162.129   20.991   0.0000   0.0000  167.109   11.038  ?   ?  0.000000 11.03803 
1 1 1    3  -15    4 o  194.292   7.4461  216.973   16.557  215.877   16.675  293.731  139.525  193.793   7.5184  197.060   57.985 -3.267242 58.47034 
1 1 1    3  -15    5 o  257.242   6.0177  379.714   17.716  377.848   17.848  504.703  146.074  256.602   6.0775  271.006   48.896 -14.40369 49.27259 
1 1 1    3  -15    6 o  149.758   4.2966  128.511   7.3639  128.656   7.3831  100.722  102.286  149.842   4.3053  130.275   49.573 19.56647 49.75914 
1 1 1    3  -15    7 f  310.539   36.438  610.798  127.038   0.0000   0.0000  610.798  127.038  ?   ?   310.539   36.438 0.000000 36.43793 
1 1 1    3  -15    8 o  302.269   5.8003  524.106   20.065  522.197   20.366  587.307  117.177  301.705   5.8983  306.319   33.999 -4.613770 34.50637 
1 1 1    3  -15    9 o   99.721   1.0982   56.909   1.2533   56.903   1.2541   62.016   35.651   99.715   1.0989   99.774   29.297 -0.5844879E-01 29.31761 
1 1 1    3  -15   14 o   86.639   0.9684   42.959   0.9602   42.981   0.9608   25.583   27.002   86.661   0.9688   69.463   25.671 17.19817 25.68900 
1 1 1    3  -14    0 o  213.234   19.657  270.850   47.430  284.313   49.187   92.472  179.042  218.406   19.896  140.000   60.632 78.40651 63.81306 
1 1 1    3  -14    1 o  352.908   13.683  723.202   55.265  719.247   55.744  950.365  422.464  351.882   13.842  274.978  101.555 76.90421 102.4945 
1 1 1    3  -14    2 o   36.958   18.506 -90.7697   33.175 -96.2661   33.884   36.449  163.015   36.830   18.479  129.153   56.853 -92.32259 59.78094 
1 1 1    3  -14    3 o  211.167   11.731  258.341   28.239  264.889   28.627   21.398  172.206  213.832   11.743  129.882   57.739 83.94975 58.92146 
1 1 1    3  -14    4 o  299.615   86.555  802.419  313.447   0.0000   0.0000  802.419  313.447  ?   ?   299.615   86.555 0.000000 86.55473 
1 1 1    3  -14    5 o  180.771   9.2163  188.458   19.004  191.415   19.191   38.873  136.496  182.184   9.2342  124.356   53.393 57.82766 54.18518 
1 1 1    3  -14    6 o  128.090   57.454  -4.2516  174.586   0.0000   0.0000  -4.2516  174.586  ?   ?   128.090   57.454 0.000000 57.45353 
1 1 1    3  -14    7 o  145.211   4.6407  120.813   7.7122  120.384   7.7311  207.863  110.132  144.952   4.6604  174.537   51.562 -29.58517 51.77191 
1 1 1    3  -14    9 o  395.997   8.1629  900.840   36.994  900.840   36.994   0.0000   0.0000  395.997   8.1629  ?   ?  0.000000 8.162912 
1 1 1    3  -14   10 o  251.747   3.6967  362.956   10.651  362.956   10.651   0.0000   0.0000  251.747   3.6967  ?   ?  0.000000 3.696746 
1 1 1    3  -14   11 f  130.151   0.7041   96.935   1.0487   96.938   1.0492   93.333   33.976  130.154   0.7044  123.288   24.936 6.865822 24.94634 
1 1 1    3  -14   12 o  106.672   9.0454   65.945   10.939   65.945   10.939   0.0000   0.0000  106.672   9.0454  ?   ?  0.000000 9.045394 
1 1 1    3  -14   13 o  128.033   0.6258   93.804   0.9170   93.812   0.9175   85.786   29.712  128.038   0.6261  118.223   22.786 9.814575 22.79500 
1 1 1    3  -13    0 o  222.422   92.840  517.250  393.761   0.0000   0.0000  517.250  393.761  ?   ?   222.422   92.840 0.000000 92.83981 
1 1 1    3  -13    1 o   60.004   28.286 -50.1724   50.428 -70.0650   54.532   67.264  132.498   58.953   28.246  129.572   53.950 -70.61942 60.89682 
1 1 1    3  -13    2 o  179.339   22.437  192.178   45.044  215.556   48.190   30.490  126.733  190.020   22.603  119.758   51.434 70.26212 56.18111 
1 1 1    3  -13    3 o  175.287   17.361  180.430   34.369  186.371   35.540   94.687  135.017  178.096   17.670  138.895   55.726 39.20013 58.46071 
1 1 1    3  -13    4 o  128.400   15.830   96.979   22.769  100.311   23.129  -7.5807  129.559  130.626   15.792  113.488   50.284 17.13754 52.70547 
1 1 1    3  -13    5 o  115.550   48.789   32.069  110.709   0.0000   0.0000   32.069  110.709  ?   ?   115.550   48.789 0.000000 48.78850 
1 1 1    3  -13    6 o  310.602   6.8973  553.364   24.518  553.220   24.758  560.654  176.478  310.554   6.9659  288.483   55.468 22.07104 55.90335 
1 1 1    3  -13    7 o  133.739   5.2162  102.487   7.9838  102.777   8.0166   67.158   88.366  133.928   5.2302  118.401   45.815 15.52741 46.11293 
1 1 1    3  -13    8 o  251.366   3.7481  361.808   10.782  363.415   10.896  285.721   74.979  251.922   3.7791  216.487   31.161 35.43468 31.38904 
1 1 1    3  -13    9 o  203.893   25.137  248.560   57.414   0.0000   0.0000  248.560   57.414  ?   ?   203.893   25.137 0.000000 25.13690 
1 1 1    3  -13   10 o  553.950   37.738  1887.31  237.820   0.0000   0.0000  1887.31  237.820  ?   ?   553.950   37.738 0.000000 37.73763 
1 1 1    3  -13   11 o  217.362   5.5514  270.785   13.810  270.785   13.810   0.0000   0.0000  217.362   5.5514  ?   ?  0.000000 5.551359 
1 1 1    3  -13   12 o  360.074   5.2011  743.002   21.433  739.575   21.847  831.008  110.705  359.231   5.3139  373.445   26.066 -14.21359 26.60213 
1 1 1    3  -13   13 o  359.086   5.2086  739.034   21.405  735.045   21.802  845.693  112.730  358.103   5.3197  375.936   26.368 -17.83310 26.89961 
1 1 1    3  -12    0 o  122.924   52.229   37.933  128.174   0.0000   0.0000   37.933  128.174  ?   ?   122.924   52.229 0.000000 52.22929 
1 1 1    3  -12    1 o  148.556   55.104  129.921  124.649   0.0000   0.0000  129.921  124.649  ?   ?   148.556   55.104 0.000000 55.10417 
1 1 1    3  -12    2 o  137.514   53.649   94.262  121.939   0.0000   0.0000   94.262  121.939  ?   ?   137.514   53.649 0.000000 53.64934 
1 1 1    3  -12    3 o  260.928   14.075  394.082   41.874  441.043   45.015   92.330  114.106  276.031   14.298  135.314   52.146 140.7166 54.07044 
1 1 1    3  -12    4 o  388.900   54.176  983.490  234.575   0.0000   0.0000  983.490  234.575  ?   ?   388.900   54.176 0.000000 54.17562 
1 1 1    3  -12    5 o  186.768   10.640  201.177   22.648  201.867   22.765  134.910  223.199  187.083   10.677  170.908   70.493 16.17569 71.29720 
1 1 1    3  -12    6 o  441.819   38.530  1191.95  192.874   0.0000   0.0000  1191.95  192.874  ?   ?   441.819   38.530 0.000000 38.53003 
1 1 1    3  -12    7 o  436.644   7.0584  1093.22   35.272  1083.23   35.957  1347.99  181.549  434.622   7.2289  473.422   33.728 -38.79968 34.49446 
1 1 1    3  -12    8 o  580.242   9.1687  1933.27   60.885  1924.93   62.687  2072.13  255.784  578.924   9.4615  583.068   38.549 -4.144531 39.69322 
1 1 1    3  -12    9 o  270.919   3.3892  420.200   10.508  420.048   10.619  427.383   72.992  270.868   3.4255  269.076   23.954 1.792786 24.19720 
1 1 1    3  -12   11 o  288.944   3.5454  478.010   11.724  477.778   11.878  486.800   73.135  288.872   3.5927  287.698   22.388 1.174103 22.67481 
1 1 1    3  -12   12 o   94.109   0.5491   50.680   0.5913   50.683   0.5916   47.104   19.786   94.112   0.5493   88.213   20.053 5.899055 20.06049 
1 1 1    3  -12   13 o  427.409   8.9964  1049.49   44.006  1049.49   44.006   0.0000   0.0000  427.409   8.9964  ?   ?  0.000000 8.996415 
1 1 1    3  -11    0 o  240.248   5.9971  330.826   16.489  327.127   16.568  716.424  169.147  238.897   6.0598  336.470   45.057 -97.57347 45.46280 
1 1 1    3  -11    1 o   34.114   14.263   1.2019   9.3149   0.7879   9.3530   51.763  103.364   33.802   14.222  119.502   48.471 -85.70027 50.51464 
1 1 1    3  -11    2 o  229.352   4.7687  301.281   12.517  300.334   12.567  419.649  140.454  228.990   4.7953  254.972   49.920 -25.98206 50.14953 
1 1 1    3  -11    3 o  508.777   12.396  1489.88   72.179  1454.59   73.649  2347.35  363.042  502.618   12.804  607.612   52.730 -104.9939 54.26254 
1 1 1    3  -11    4 o  240.783   89.245  422.273  326.833   0.0000   0.0000  422.273  326.833  ?   ?   240.783   89.245 0.000000 89.24536 
1 1 1    3  -11    6 o  117.115   3.3178   78.515   4.4470   78.723   4.4576   34.905   64.488  117.270   3.3214   97.903   38.764 19.36705 38.90603 
1 1 1    3  -11    7 o  461.563   36.238  1278.97  189.884   0.0000   0.0000  1278.97  189.884  ?   ?   461.563   36.238 0.000000 36.23790 
1 1 1    3  -11    8 o  693.037   45.618  2952.41  359.794   0.0000   0.0000  2952.41  359.794  ?   ?   693.037   45.618 0.000000 45.61773 
1 1 1    3  -11   10 f  216.723   1.8488  268.801   4.5856  268.464   4.6036  311.652   51.889  216.586   1.8573  230.887   19.830 -14.30029 19.91651 
1 1 1    3  -11   11 o  560.406   8.2925  1801.89   53.185  1808.13   54.889  1706.02  215.126  561.330   8.5441  532.166   35.526 29.16382 36.53928 
1 1 1    3  -11   12 o  125.529   20.289   93.874   28.153   0.0000   0.0000   93.874   28.153  ?   ?   125.529   20.289 0.000000 20.28899 
1 1 1    3  -10    0 o  216.279   3.8420  267.848   9.5098  267.025   9.5474  371.627  107.209  215.945   3.8632  243.675   39.819 -27.72975 40.00601 
1 1 1    3  -10    1 o  231.657   4.0608  307.306   10.766  306.794   10.819  358.970  108.622  231.463   4.0843  239.098   41.182 -7.634644 41.38389 
1 1 1    3  -10    2 o   17.271   8.5231 -13.4665   6.0824 -14.3010   6.1200   53.773   54.935   17.009   8.4223  101.509   36.755 -84.49990 37.70765 
1 1 1    3  -10    4 o  189.373   2.2079  205.249   4.7852  205.342   4.7944  181.024   77.319  189.416   2.2117  169.732   40.389 19.68391 40.44952 
1 1 1    3  -10    5 o  291.542   5.1857  486.817   17.302  486.968   17.481  479.546  121.324  291.584   5.2385  280.154   38.889 11.43073 39.24009 
1 1 1    3  -10    6 o  494.418   10.805  1404.00   61.141  1404.00   61.141   0.0000   0.0000  494.418   10.805  ?   ?  0.000000 10.80534 
1 1 1    3  -10    7 o   70.661   3.0339   28.579   2.4534   28.573   2.4584   30.043   38.553   70.654   3.0403   81.620   30.572 -10.96648 30.72320 
1 1 1    3  -10    8 o  653.080   13.179  2453.14   98.503  2484.12  102.182  2045.97  370.432  657.085   13.588  568.580   57.728 88.50507 59.30516 
1 1 1    3  -10    9 o  286.774   3.5121  470.769   11.527  470.318   11.650  491.767   79.498  286.636   3.5513  289.695   24.200 -3.059540 24.45887 
1 1 1    3  -10   10 o  295.558   22.649  510.663   76.028   0.0000   0.0000  510.663   76.028  ?   ?   295.558   22.649 0.000000 22.64909 
1 1 1    3  -10   11 o  182.337   0.5751  190.250   1.2001  190.259   1.2006  179.426   42.383  182.342   0.5753  174.430   21.700 7.911789 21.70807 
1 1 1    3  -10   20 o  129.714   0.4134   96.283   0.6136   0.0000   0.0000   96.283   0.6136  ?   ?   129.714   0.4134 0.000000 0.4133567 
1 1 1    3  -10   21 o  124.572   0.5112   88.803   0.7287   81.726   23.331   88.810   0.7291  115.064   18.333  124.577   0.5114 -9.512947 18.33966 
1 1 1    3   -9    0 f   20.420   9.4117  -4.0248   5.1001  -4.5802   5.1243   54.460   52.581   20.027   9.3014  100.273   36.005 -80.24602 37.18685 
1 1 1    3   -9    1 o  173.343   1.0076  171.951   1.9989  171.954   1.9996  167.466   74.499  173.345   1.0079  161.534   40.402 11.81088 40.41438 
1 1 1    3   -9    3 f  290.027   5.5233  481.997   18.333  479.958   18.520  581.508  129.355  289.408   5.5915  307.302   37.563 -17.89368 37.97653 
1 1 1    3   -9    4 o   35.876   7.8373   7.6720   3.1278   7.5192   3.1379   31.436   39.136   35.507   7.9230   82.300   30.807 -46.79280 31.80989 
1 1 1    3   -9    5 o  337.480   6.4158  652.746   24.780  652.784   25.150  651.501  144.976  337.481   6.5116  325.815   39.701 11.66644 40.23146 
1 1 1    3   -9    6 o  234.781   3.0993  315.529   8.3278  315.533   8.3638  315.160   89.781  234.782   3.1127  227.324   35.685 7.457672 35.82045 
1 1 1    3   -9    7 o  180.413   0.7838  186.257   1.6183  186.295   1.6188  132.009   60.792  180.432   0.7840  146.067   36.476 34.36467 36.48437 
1 1 1    3   -9    8 f  347.791   5.0451  692.673   20.081  692.673   20.081   0.0000   0.0000  347.791   5.0451  ?   ?  0.000000 5.045108 
1 1 1    3   -9    9 o  351.040   26.421  722.596  105.366   0.0000   0.0000  722.596  105.366  ?   ?   351.040   26.421 0.000000 26.42060 
1 1 1    3   -9   10 f  351.345   6.3507  707.159   25.536  710.192   26.118  641.341  121.666  352.090   6.4816  328.476   32.803 23.61411 33.43723 
1 1 1    3   -9   18 o  216.887   2.3861  269.275   5.9228  338.735   65.481  268.702   5.9472  237.686   24.419  216.656   2.3985 21.03027 24.53669 
1 1 1    3   -9   19 o  167.585   0.5863  160.712   1.1244  197.768   32.850  160.669   1.1251  183.290   15.815  167.562   0.5867 15.72830 15.82608 
1 1 1    3   -9   20 o  151.549   0.4893  131.428   0.8487  112.304   34.274  131.439   0.8489  134.344   23.126  151.556   0.4894 -17.21156 23.13120 
1 1 1    3   -9   21 o  187.908   0.7108  202.067   1.5285  177.021   47.606  202.093   1.5293  166.109   25.886  187.921   0.7111 -21.81155 25.89555 
1 1 1    3   -9   22 o   33.098   6.8652   6.5554   2.5152  -3.3518   32.640   6.6145   2.5227   56.768   25.192   33.251   6.8569 23.51706 26.10815 
1 1 1    3   -9   23 o   61.988   4.5053   22.202   3.1744   0.0000   0.0000   22.202   3.1744  ?   ?    61.988   4.5053 0.000000 4.505321 
1 1 1    3   -8    0 o  157.785   1.0708  142.473   1.9336  142.471   1.9344  144.615   65.584  157.784   1.0713  149.153   38.241 8.630936 38.25550 
1 1 1    3   -8    1 o  152.639   60.294  141.012  155.676  141.012  155.676   0.0000   0.0000  152.639   60.294  ?   ?  0.000000 60.29409 
1 1 1    3   -8    2 o  343.931   6.5715  678.715   25.866  680.583   26.274  619.955  147.382  344.391   6.6662  310.024   42.669 34.36670 43.18672 
1 1 1    3   -8    3 o   53.407   3.6390   16.410   2.2110   16.393   2.2156   20.382   34.382   53.379   3.6486   72.602   28.442 -19.22293 28.67545 
1 1 1    3   -8    4 o  427.001   8.8647  1047.71   43.320  1050.20   44.328  994.768  204.348  427.469   9.0609  393.357   46.278 34.11212 47.15624 
1 1 1    3   -8    5 o  545.135   11.291  1710.61   70.440  1720.79   72.590  1546.50  291.576  546.662   11.603  486.965   53.183 59.69754 54.43429 
1 1 1    3   -8    6 o  331.258   6.5445  629.040   24.811  626.887   25.175  701.906  146.462  330.681   6.6521  338.133   38.536 -7.451843 39.10609 
1 1 1    3   -8    8 f  198.090   0.6835  224.543   1.5495  224.546   1.5499  219.357   69.822  198.091   0.6837  189.884   33.346 8.207596 33.35339 
1 1 1    3   -8    9 o  165.769   55.796  166.301  125.243   0.0000   0.0000  166.301  125.243  ?   ?   165.769   55.796 0.000000 55.79569 
1 1 1    3   -8   10 o  211.119   1.0199  255.055   2.4642  255.090   2.4666  236.728   56.312  211.133   1.0208  200.210   25.130 10.92285 25.15091 
1 1 1    3   -8   17 o  180.938   0.4355  187.340   0.9018  242.016   49.769  187.322   0.9020  202.285   21.845  180.929   0.4356 21.35611 21.84925 
1 1 1    3   -8   18 o  239.091   1.9980  327.184   5.4671  297.427   51.490  327.523   5.4981  224.569   20.252  239.215   2.0083 -14.64537 20.35153 
1 1 1    3   -8   19 o  239.898   2.0939  329.426   5.7489  287.470   63.669  329.770   5.7725  217.526   26.096  240.023   2.1014 -22.49638 26.18052 
1 1 1    3   -8   20 o   86.170   2.3672   42.513   2.3345   35.735   43.390   42.533   2.3379   84.381   32.245   86.190   2.3701 -1.809334 32.33158 
1 1 1    3   -8   21 o  191.131   0.7434  209.056   1.6261  197.051   45.407  209.072   1.6272  178.121   22.797  191.138   0.7439 -13.01717 22.80961 
1 1 1    3   -8   22 o   33.912   8.9069   6.9157   3.5013 -11.4150   27.889   7.2092   3.5292   49.562   22.526   34.599   8.8710 14.96317 24.20945 
1 1 1    3   -8   23 o   78.896   3.8079   35.730   3.4383   26.953   35.755   35.812   3.4543   72.310   28.790   78.986   3.8213 -6.675919 29.04263 
1 1 1    3   -8   24 o   31.203   11.851   4.2447   5.8386   0.0000   0.0000   4.2447   5.8386  ?   ?    31.203   11.851 0.000000 11.85079 
1 1 1    3   -7    0 o  237.893   3.4910  324.170   9.5044  324.170   9.5044   0.0000   0.0000  237.893   3.4910  ?   ?  0.000000 3.490965 
1 1 1    3   -7    1 o  115.592   1.0260   76.464   1.3573   76.452   1.3578   92.803   49.332  115.582   1.0265  119.899   34.248 -4.316643 34.26372 
1 1 1    3   -7    2 o   54.054   5.3019   16.916   3.2376   17.254   3.2572 -10.9357   29.573   54.599   5.2786   52.861   23.683 1.738239 24.26371 
1 1 1    3   -7    3 o  226.940   2.6079  294.854   6.7733  295.105   6.7960  257.400   82.946  227.036   2.6155  199.467   37.717 27.56909 37.80766 
1 1 1    3   -7    4 o  215.487   2.0081  265.784   4.9522  265.901   4.9622  237.099   77.851  215.534   2.0117  192.318   36.710 23.21579 36.76503 
1 1 1    3   -7    5 o  258.335   3.7205  382.217   11.000  382.830   11.073  336.695   95.452  258.541   3.7424  230.485   37.474 28.05618 37.66018 
1 1 1    3   -7    6 o  400.397   49.030  1046.51  219.978  1046.51  219.978   0.0000   0.0000  400.397   49.030  ?   ?  0.000000 49.02974 
1 1 1    3   -7    7 o   42.341   1.5553   10.260   0.7537   10.248   0.7542   18.877   20.464   42.317   1.5573   61.989   22.435 -19.67245 22.48901 
1 1 1    3   -7    8 o  211.775   24.626  265.912   58.570   0.0000   0.0000  265.912   58.570  ?   ?   211.775   24.626 0.000000 24.62554 
1 1 1    3   -7    9 o  278.216   4.4209  443.214   14.076  442.348   14.256  477.017   89.067  277.941   4.4816  283.859   27.773 -5.917633 28.13193 
1 1 1    3   -7   10 o  416.410   8.6624  994.397   41.282  994.397   41.282   0.0000   0.0000  416.410   8.6624  ?   ?  0.000000 8.662415 
1 1 1    3   -7   15 o  117.675   0.4207   79.239   0.5666   0.0000   0.0000   79.239   0.5666  ?   ?   117.675   0.4207 0.000000 0.4207457 
1 1 1    3   -7   16 o  159.156   0.4620  144.949   0.8414  179.757   33.708  144.928   0.8417  175.447   17.001  159.144   0.4621 16.30363 17.00733 
1 1 1    3   -7   17 o  236.579   2.4723  320.359   6.6937  375.142   58.163  319.623   6.7385  252.981   20.259  236.306   2.4917 16.67448 20.41178 
1 1 1    3   -7   18 o  319.138   5.9072  583.856   21.575  607.976  113.556  582.953   21.976  316.484   31.781  318.880   6.0217 -2.395538 32.34645 
1 1 1    3   -7   19 o  120.774   2.4430   83.499   3.3767  100.605   67.298   83.455   3.3810  126.157   40.840  120.743   2.4467 5.414948 40.91332 
1 1 1    3   -7   20 f  293.421   3.5354  493.203   11.872  459.767   77.951  493.997   12.012  275.081   25.035  293.654   3.5743 -18.57257 25.28846 
1 1 1    3   -7   21 o  114.487   1.1093   75.015   1.4534   83.999   37.517   75.002   1.4545  113.380   28.844  114.477   1.1102 -1.096657 28.86544 
1 1 1    3   -7   22 o   89.301   3.8743   45.748   3.9595 -37.5967   35.994   46.769   3.9837   49.035   23.344   90.293   3.8551 -41.25768 23.66011 
1 1 1    3   -7   23 o  114.156   3.1568   74.727   4.1243   15.689   44.445   75.240   4.1421   71.432   30.563  114.546   3.1597 -43.11439 30.72552 
1 1 1    3   -7   24 o   54.616   11.846   18.302   7.1912   56.748   79.473   17.984   7.2209   93.247   40.390   54.103   11.978 39.14431 42.12859 
1 1 1    3   -6    0 o  382.826   5.0613  840.326   22.175  867.143   31.526  814.067   31.197  388.510   7.0904  376.400   7.2421 12.10980 10.13519 
1 1 1    3   -6    1 o  374.690   5.0533  804.886   21.669  808.934   30.632  800.831   30.658  375.279   7.1321  373.386   7.1745 1.892548 10.11636 
1 1 1    3   -6    2 o  124.263   0.6626   88.362   0.9423   85.793   1.2438   91.822   1.4437  122.442   0.8876  126.670   0.9958 -4.228355 1.333989 
1 1 1    3   -6    3 o   73.525   0.8193   30.935   0.6894   29.215   0.8447   34.367   1.1930   71.450   1.0330   77.493   1.3452 -6.042625 1.696090 
1 1 1    3   -6    4 o  290.751   3.5914  484.174   11.950  500.412   17.018  468.378   16.785  295.459   5.0330  285.835   5.1310 9.623169 7.187362 
1 1 1    3   -6    5 o  303.754   5.7820  529.196   20.100  527.200   20.343  611.436  130.568  303.171   5.8630  310.525   37.500 -7.354370 37.95526 
1 1 1    3   -6    6 o  156.925   0.6334  140.916   1.1375  140.916   1.1375   0.0000   0.0000  156.925   0.6334  ?   ?  0.000000 0.6333904 
1 1 1    3   -6    7 o  436.273   6.1215  1091.56   30.564  1203.49   44.225  989.224   42.288  457.638   8.4440  414.807   8.9079 42.83118 12.27406 
1 1 1    3   -6    8 o  132.993   0.4357  101.211   0.6632  116.948   0.9004   82.555   0.9804  142.958   0.5503  120.111   0.7132 22.84718 0.9008445 
1 1 1    3   -6   10 o  155.872   0.3814  139.030   0.6804  149.703   0.9285  126.652   0.9999  161.744   0.5016  148.771   0.5873 12.97314 0.7723228 
1 1 1    3   -6   11 o  360.057   7.1585  742.940   29.498  742.940   29.498   0.0000   0.0000  360.057   7.1585  ?   ?  0.000000 7.158530 
1 1 1    3   -6   12 o   88.660   0.4831   44.981   0.4902   0.0000   0.0000   44.981   0.4902  ?   ?    88.660   0.4831 0.000000 0.4830979 
1 1 1    3   -6   14 o  249.029   22.359  362.675   63.044  362.675   63.044   0.0000   0.0000  249.029   22.359  ?   ?  0.000000 22.35886 
1 1 1    3   -6   16 o  303.335   30.475  549.806  104.363  549.806  104.363   0.0000   0.0000  303.335   30.475  ?   ?  0.000000 30.47473 
1 1 1    3   -6   18 o  224.391   2.1898  288.191   5.6235  288.680   54.941  288.185   5.6532  220.983   22.017  224.388   2.2014 -3.405640 22.12683 
1 1 1    3   -6   19 o  185.695   0.7839  197.326   1.6660  216.176   46.848  197.303   1.6671  190.567   21.877  185.684   0.7845 4.882935 21.89128 
1 1 1    3   -6   20 o   42.731   7.1433   10.771   3.3700   11.608   32.678   10.762   3.3881   66.115   27.086   42.705   7.1876 23.41044 28.02382 
1 1 1    3   -6   21 o  189.353   1.6755  205.233   3.6308   0.0000   0.0000  205.233   3.6308  ?   ?   189.353   1.6755 0.000000 1.675470 
1 1 1    3   -6   22 o  222.818   2.7207  284.428   6.9378  319.800   87.825  284.206   6.9596  212.808   37.427  222.730   2.7303 -9.921646 37.52649 
1 1 1    3   -6   23 o   23.158   10.380  -2.4102   5.6881 -16.1499   41.110  -2.1420   5.7434   58.430   26.853   23.538   10.499 34.89165 28.83236 
1 1 1    3   -6   24 o   88.146   4.8395   44.854   4.8633   21.282   46.718   45.113   4.8899   73.239   31.335   88.398   4.8520 -15.15923 31.70835 
1 1 1    3   -6   25 o   87.994   5.0940   44.799   5.1080   26.312   53.453   44.970   5.1315   75.477   32.906   88.159   5.1079 -12.68185 33.29974 
1 1 1    3   -5    0 o  139.694   0.5937  111.669   0.9492  121.699   1.3502  101.871   1.3346  145.831   0.8090  133.423   0.8740 12.40826 1.190974 
1 1 1    3   -5    1 o  114.098   0.5791   74.496   0.7562   79.914   1.0387   68.385   1.1032  118.174   0.7680  109.317   0.8818 8.857201 1.169369 
1 1 1    3   -5    2 o  235.044   2.2736  316.221   6.1160  357.800   9.2421  283.827   8.1578  249.983   3.2304  222.648   3.2015 27.33484 4.548118 
1 1 1    3   -5    3 o  112.624   0.6014   72.583   0.7752   64.122   0.9758   87.057   1.2763  105.855   0.8055  123.341   0.9042 -17.48621 1.210933 
1 1 1    3   -5    4 o  182.122   0.7134  189.804   1.4869  189.825   1.4873  156.109   59.999  182.132   0.7135  157.307   34.294 24.82495 34.30187 
1 1 1    3   -5    5 o  217.315   2.1362  270.314   5.3128  269.612   79.235  270.317   5.3248  207.533   34.577  217.316   2.1410 -9.783127 34.64341 
1 1 1    3   -5    6 o  242.207   3.3704  335.937   9.3426  335.937   9.3426   0.0000   0.0000  242.207   3.3704  ?   ?  0.000000 3.370392 
1 1 1    3   -5    7 o  299.253   3.4024  512.830   11.652  448.235   15.794  589.995   17.262  279.656   4.9347  320.869   4.7008 -41.21262 6.815337 
1 1 1    3   -5    8 o  130.834   0.3895   97.952   0.5832  120.038   0.8973   81.797   0.7674  144.834   0.5413  119.559   0.5608 25.27557 0.7794903 
1 1 1    3   -5    9 o  297.294   3.7123  506.102   12.631  484.621   17.636  528.721   18.098  290.813   5.2990  303.764   5.2059 -12.95111 7.428318 
1 1 1    3   -5   10 o  422.742   6.0707  1024.12   29.370  981.613   41.229  1067.91   41.850  413.560   8.7109  431.390   8.4767 -17.82983 12.15463 
1 1 1    3   -5   11 o  310.641   6.1081  552.862   21.715   0.0000   0.0000  552.862   21.715  ?   ?   310.641   6.1081 0.000000 6.108099 
1 1 1    3   -5   12 o  331.789   6.6743  630.725   25.343  630.725   25.343   0.0000   0.0000  331.789   6.6743  ?   ?  0.000000 6.674291 
1 1 1    3   -5   13 o  219.641   1.7378  276.077   4.3683  244.298   54.843  276.280   4.3822  203.743   23.979  219.722   1.7427 -15.97859 24.04249 
1 1 1    3   -5   14 o  211.037   1.2006  254.861   2.8997  227.868   52.115  254.945   2.9042  196.723   23.620  211.072   1.2023 -14.34886 23.65076 
1 1 1    3   -5   15 o  372.373   7.3125  794.771   31.163  804.559  146.095  794.305   31.897  366.489   35.267  372.249   7.4872 -5.759430 36.05320 
1 1 1    3   -5   16 o  265.033   61.106  470.312  181.553  470.312  181.553   0.0000   0.0000  265.033   61.106  ?   ?  0.000000 61.10616 
1 1 1    3   -5   18 o  187.460   25.368  210.605   53.026  210.605   53.026   0.0000   0.0000  187.460   25.368  ?   ?  0.000000 25.36784 
1 1 1    3   -5   19 o  260.616   3.4495  388.921   10.289  405.580   80.047  388.641   10.375  259.564   27.359  260.521   3.4796 -0.9570007 27.57894 
1 1 1    3   -5   20 o  103.611   1.5410   61.440   1.8273   97.495   46.681   61.385   1.8287  123.667   32.542  103.564   1.5429 20.10319 32.57869 
1 1 1    3   -5   21 o  192.378   2.3948  211.901   5.2726  230.756   74.731  211.807   5.2858  186.514   36.316  192.335   2.4013 -5.820709 36.39533 
1 1 1    3   -5   22 o  175.494   4.8512  176.846   9.7434  146.325   94.018  177.178   9.7962  135.396   48.195  175.655   4.8730 -40.25975 48.44072 
1 1 1    3   -5   23 o  158.436   2.6976  143.851   4.8913   74.646   57.565  144.355   4.9091  101.390   37.479  158.713   2.7026 -57.32223 37.57650 
1 1 1    3   -5   24 o   60.281   7.9395   21.473   5.3441   37.737   51.554   21.296   5.3730   81.192   33.716   60.009   8.0245 21.18239 34.65789 
1 1 1    3   -5   25 o   50.053   11.190   15.429   6.2491  -6.0951   54.174   15.719   6.2911   66.048   30.523   50.532   11.175 15.51542 32.50456 
1 1 1    3   -5   26 o   16.266   8.2125 -23.3992   7.2759  -5.4695   53.232 -23.7406   7.3448   63.662   29.704   16.309   8.2362 47.35270 30.82519 
1 1 1    3   -4    0 o  357.494   7.0354  732.986   28.784  732.986   28.784   0.0000   0.0000  357.494   7.0354  ?   ?  0.000000 7.035382 
1 1 1    3   -4    1 o   32.881   4.1322   6.2888   1.5206   4.7214   1.9315   8.8440   2.4662   28.155   6.1651   38.873   5.7138 -10.71812 8.405726 
1 1 1    3   -4    2 o  243.481   2.0908  339.295   5.8261  374.560   8.7763  311.509   7.7902  255.797   2.9979  233.278   2.9180 22.51865 4.183531 
1 1 1    3   -4    3 o  245.762   2.6413  345.720   7.4290  360.561   10.666  331.737   10.353  250.945   3.7139  240.704   3.7583 10.24100 5.283735 
1 1 1    3   -4    4 o   10.512   4.8290  -1.0036   1.3274  -1.0883   1.3299   21.277   21.560   10.384   4.7931   64.736   23.076 -54.35217 23.56804 
1 1 1    3   -4    5 o  350.483   6.0790  704.172   24.384  585.590  136.310  708.092   24.783  306.408   39.812  351.449   6.1617 -45.04105 40.28610 
1 1 1    3   -4    6 o  139.195   0.4129  110.871   0.6578  124.337   0.9793   99.804   0.8879  147.405   0.5805  132.064   0.5874 15.34094 0.8258881 
1 1 1    3   -4    7 o  209.769   1.0887  251.815   2.6136  293.501   4.5889  231.799   3.1798  226.454   1.7706  201.255   1.3806 25.19855 2.245231 
1 1 1    3   -4    8 o  217.766   1.4200  271.397   3.5390  265.572   4.7951  278.366   5.2449  215.404   1.9451  220.528   2.0782 -5.123749 2.846435 
1 1 1    3   -4    9 o  216.767   1.4376  268.910   3.5665  268.910   3.5665   0.0000   0.0000  216.767   1.4376  ?   ?  0.000000 1.437637 
1 1 1    3   -4   10 o   94.817   0.3868   51.445   0.4197   55.301   0.5717   46.939   0.6181   98.306   0.5082   90.569   0.5963 7.736763 0.7834645 
1 1 1    3   -4   11 o  221.572   2.3166  280.986   5.8744   0.0000   0.0000  280.986   5.8744  ?   ?   221.572   2.3166 0.000000 2.316592 
1 1 1    3   -4   12 o  292.838   5.4748  491.166   18.348   0.0000   0.0000  491.166   18.348  ?   ?   292.838   5.4748 0.000000 5.474841 
1 1 1    3   -4   13 o  268.885   27.814  426.772   84.353  426.772   84.353   0.0000   0.0000  268.885   27.814  ?   ?  0.000000 27.81354 
1 1 1    3   -4   14 o  368.837   35.510  811.628  148.040  811.628  148.040   0.0000   0.0000  368.837   35.510  ?   ?  0.000000 35.50972 
1 1 1    3   -4   15 o  394.852   8.0848  893.863   36.534   0.0000   0.0000  893.863   36.534  ?   ?   394.852   8.0848 0.000000 8.084760 
1 1 1    3   -4   16 o  220.671   2.3506  278.703   5.9365   0.0000   0.0000  278.703   5.9365  ?   ?   220.671   2.3506 0.000000 2.350640 
1 1 1    3   -4   17 o  316.555   5.8533  574.214   21.205   0.0000   0.0000  574.214   21.205  ?   ?   316.555   5.8533 0.000000 5.853265 
1 1 1    3   -4   19 o  197.346   2.2351  222.919   5.0482  268.542   68.952  222.673   5.0617  209.887   29.521  197.237   2.2424 12.64993 29.60638 
1 1 1    3   -4   20 o  222.603   3.2757  283.759   8.3451  271.751   77.340  283.900   8.3941  207.954   33.646  222.657   3.2941 -14.70323 33.80688 
1 1 1    3   -4   21 o   80.388   14.213   38.743   12.598   33.805   98.957   38.824   12.701  106.301   45.546   80.451   14.319 25.84953 47.74376 
1 1 1    3   -4   22 o   81.297   7.1051   38.372   6.5442 -14.1954   54.960   39.128   6.5911   70.069   31.758   82.104   7.0839 -12.03455 32.53885 
1 1 1    3   -4   23 o   45.564   13.474   12.530   7.5172 -28.7233   53.811   13.352   7.5916   63.636   29.750   46.873   13.450 16.76311 32.64925 
1 1 1    3   -4   24 o  ?   ?  -28.0782   6.7545 -18.7628   54.816 -28.2218   6.8064   64.723   30.181  ?   ?  0.000000 30.18066 
1 1 1    3   -4   25 o   75.044   6.2848   32.846   5.3479   23.114   64.232   32.914   5.3665   76.951   34.654   75.118   6.3006 1.833023 35.22213 
1 1 1    3   -4   26 o  132.488   8.7040  103.785   13.124 -16.6738  115.660  105.356   13.209   76.815   37.764  133.496   8.6935 -56.68101 38.75143 
1 1 1    3   -3    0 o  319.777   4.1059  585.505   15.026  660.940   22.021  519.774   20.556  339.657   5.6649  301.189   5.9634 38.46808 8.225187 
1 1 1    3   -3    1 o  325.793   5.6743  608.041   21.157  608.041   21.157   0.0000   0.0000  325.793   5.6743  ?   ?  0.000000 5.674253 
1 1 1    3   -3    2 o  521.986   7.2583  1561.91   43.361  1400.12   59.076  1750.88   63.844  493.741   10.455  552.202   10.102 -58.46127 14.53815 
1 1 1    3   -3    3 o  534.176   7.7565  1636.17   47.419  1513.62   66.133  1765.84   68.027  513.198   11.260  554.422   10.721 -41.22394 15.54772 
1 1 1    3   -3    4 o  847.776   18.959  4165.69  183.944  4172.09  190.835  4081.93  690.755  848.018   19.663  759.131   80.747 88.88690 83.10707 
1 1 1    3   -3    5 o  314.849   5.8062  567.992   20.922  600.745  111.984  566.807   21.297  316.664   31.310  314.513   5.9166 2.150940 31.86451 
1 1 1    3   -3    6 o  166.151   0.4204  157.971   0.7994  168.394   1.1752  148.998   1.0905  171.544   0.5986  161.363   0.5905 10.18159 0.8408408 
1 1 1    3   -3    7 o  178.012   0.4399  181.332   0.8961  193.173   1.3208  171.232   1.2198  183.732   0.6282  172.983   0.6162 10.74847 0.8799134 
1 1 1    3   -3    8 o  364.457   7.8009  762.841   32.538   0.0000   0.0000  762.841   32.538  ?   ?   364.457   7.8009 0.000000 7.800935 
1 1 1    3   -3    9 o  146.705   0.3942  123.158   0.6619  150.004   1.0122  103.104   0.8748  161.906   0.5463  134.230   0.5695 27.67627 0.7891054 
1 1 1    3   -3   10 o  267.687   4.1451  410.434   12.699  410.434   12.699   0.0000   0.0000  267.687   4.1451  ?   ?  0.000000 4.145145 
1 1 1    3   -3   11 o  442.650   9.3464  1125.48   47.348  1183.95  207.196  1122.26   48.635  436.881   41.956  441.967   9.6153 -5.086182 43.04374 
1 1 1    3   -3   12 o   81.689   0.6935   38.186   0.6483   28.206   3.1854   38.617   0.6622   70.075   3.9884   82.149   0.7044 -12.07365 4.050131 
1 1 1    3   -3   13 o  165.430   6.4994  156.798   12.305  157.240   12.344   87.893  154.264  165.662   6.5111  148.334   59.547 17.32745 59.90235 
1 1 1    3   -3   14 o  155.743   0.6489  138.801   1.1566  170.023   22.471  138.718   1.1582  171.676   11.504  155.697   0.6500 15.97929 11.52187 
1 1 1    3   -3   15 o  439.119   8.8140  1105.89   44.295  1045.32  189.107  1109.41   45.562  416.082   40.214  439.789   9.0524 -23.70761 41.22038 
1 1 1    3   -3   16 o  137.013   0.7846  107.424   1.2303  129.425   39.152  107.402   1.2309  147.143   24.083  136.999   0.7851 10.14388 24.09553 
1 1 1    3   -3   17 o  160.235   0.8334  146.924   1.5283  187.907   48.566  146.884   1.5290  177.497   24.566  160.213   0.8339 17.28485 24.58059 
1 1 1    3   -3   19 o   84.157   4.3720   40.679   4.1964   41.442   51.438   40.674   4.2104   93.086   35.218   84.150   4.3871 8.935730 35.49001 
1 1 1    3   -3   20 o  102.805   3.6650   60.533   4.3121   74.729   60.964   60.462   4.3229  111.863   38.892  102.744   3.6764 9.118881 39.06497 
1 1 1    3   -3   21 f  113.262   4.0137   73.515   5.2027   72.035   60.016   73.526   5.2224  108.454   38.517  113.270   4.0286 -4.815689 38.72684 
1 1 1    3   -3   22 o  139.260   4.4208  111.270   7.0458   56.476   60.561  112.021   7.0939   98.086   37.936  139.729   4.4361 -41.64217 38.19424 
1 1 1    3   -3   23 o  119.766   5.6101   82.592   7.6895   51.242   66.839   83.013   7.7409   93.138   38.510  120.067   5.6334 -26.92903 38.91967 
1 1 1    3   -3   24 o   49.794   11.035   15.186   6.1235   75.356   64.550   14.640   6.1513   97.155   38.683   48.840   11.239 48.31472 40.28242 
1 1 1    3   -3   25 o   70.070   8.4699   29.141   6.6543   74.240   66.042   28.679   6.6884   92.341   38.238   69.467   8.5963 22.87343 39.19241 
1 1 1    3   -3   26 o   25.975   11.663  -2.6367   7.2141   8.0234   70.443  -2.7497   7.2523   71.019   33.464   25.960   11.672 45.05954 35.44136 
1 1 1    3   -2    0 o  599.630   8.5200  2061.97   58.468  1942.57   81.694  2187.34   83.716  581.331   12.279  616.963   11.856 -35.63184 17.06902 
1 1 1    3   -2    1 o  311.108   3.7300  554.066   13.280  505.982   18.323  607.288   19.277  297.238   5.3862  325.648   5.1723 -28.40961 7.467538 
1 1 1    3   -2    2 o  225.717   2.5267  291.591   6.5269  291.591   6.5269   0.0000   0.0000  225.717   2.5267  ?   ?  0.000000 2.526659 
1 1 1    3   -2    3 o  250.103   2.6646  358.008   7.6269  358.111   10.768  357.904   10.804  250.113   3.7618  250.041   3.7756 0.7238770E-01 5.329741 
1 1 1    3   -2    4 o  118.544   0.5988   80.414   0.8124   80.392   0.8127  111.476   30.312  118.528   0.5991  137.391   19.854 -18.86298 19.86307 
1 1 1    3   -2    5 o  433.884   8.7841  1080.01   43.619  1047.20  188.083  1081.87   44.841  415.251   40.075  434.228   9.0232 -18.97681 41.07792 
1 1 1    3   -2    6 o  138.766   0.5967  110.189   0.9476  134.468   36.011  110.173   0.9479  150.557   21.511  138.755   0.5969 11.80157 21.51952 
1 1 1    3   -2    7 o  691.078   15.027  2760.79  118.852  2634.32  453.572  2770.11  123.156  620.611   64.816  691.997   15.551 -71.38574 66.65569 
1 1 1    3   -2    8 o  543.027   11.361  1699.15   70.604  1592.79  280.891  1706.32   72.945  493.186   50.477  544.052   11.715 -50.86618 51.81852 
1 1 1    3   -2    9 o  238.067   3.2723  324.532   8.9157  358.587   71.977  324.001   8.9849  243.938   26.192  237.871   3.3005 6.066772 26.39912 
1 1 1    3   -2   10 o  307.584   3.8894  541.880   13.691  556.739   19.480  527.373   19.247  311.631   5.4619  303.292   5.5451 8.338593 7.783360 
1 1 1    3   -2   11 o  180.058   0.7240  185.527   1.4919  185.571   1.4928  148.876   43.134  180.080   0.7243  157.155   24.806 22.92458 24.81618 
1 1 1    3   -2   13 o  352.087   7.1876  710.553   28.962   0.0000   0.0000  710.553   28.962  ?   ?   352.087   7.1876 0.000000 7.187625 
1 1 1    3   -2   15 o  627.055   60.419  2506.84  428.223  2506.84  428.223   0.0000   0.0000  627.055   60.419  ?   ?  0.000000 60.41921 
1 1 1    3   -2   16 o  503.765   10.511  1457.60   60.600  1400.53  248.477  1461.21   62.487  476.137   46.180  504.331   10.826 -28.19400 47.43179 
1 1 1    3   -2   17 o  590.421   12.772  2008.04   86.302  1969.18  342.172  2010.68   89.185  551.927   54.899  590.678   13.193 -38.75085 56.46218 
1 1 1    3   -2   19 o  305.973   5.8503  536.747   20.486  543.700  119.170  536.536   20.795  296.001   35.914  305.903   5.9400 -9.902313 36.40181 
1 1 1    3   -2   20 o  121.418   3.0553   84.414   4.2455   97.126   67.774   84.364   4.2539  123.994   41.030  121.382   3.0622 2.612343 41.14433 
1 1 1    3   -2   21 o   84.380   6.3740   41.124   6.1099   71.174   70.511   40.896   6.1329  110.382   41.345   84.139   6.4174 26.24272 41.84048 
1 1 1    3   -2   22 o  105.641   6.3980   64.446   7.6988   45.311   67.816   64.696   7.7489   95.769   39.103  105.842   6.4276 -10.07344 39.62756 
1 1 1    3   -2   23 o  175.221   3.9040  176.228   7.8287   67.299   66.820  177.744   7.8830   98.912   39.365  175.972   3.9143 -77.05999 39.55935 
1 1 1    3   -2   24 o   79.806   35.908   21.622   68.788   21.622   68.788   0.0000   0.0000   79.806   35.908  ?   ?  0.000000 35.90804 
1 1 1    3   -2   25 o   85.784   12.342   45.072   11.768 -15.7192   78.167   46.482   11.903   71.264   34.057   87.168   12.272 -15.90442 36.20012 
1 1 1    3   -2   26 o   55.809   12.548   19.674   7.8199 -21.8339   76.676   20.111   7.8609   66.575   32.291   56.455   12.497 10.11987 34.62453 
1 1 1    3   -1    0 o  546.789   8.1783  1713.85   51.178  1666.78   73.199  1758.87   71.580  538.701   11.873  553.480   11.300 -14.77820 16.39101 
1 1 1    3   -1    1 f  385.939   5.0345  852.874   22.237  846.428   31.436  859.330   31.459  384.351   7.1467  387.273   7.0978 -2.921509 10.07244 
1 1 1    3   -1    2 f  690.618   10.982  2737.52   86.802  2678.14  122.271  2797.87  123.249  682.020   15.665  697.158   15.447 -15.13812 22.00024 
1 1 1    3   -1    3 o  708.926   15.825  2894.11  128.390  2894.11  128.390   0.0000   0.0000  708.926   15.825  ?   ?  0.000000 15.82457 
1 1 1    3   -1    4 o  211.898   0.6912  256.936   1.6761  257.028   1.6772  184.893   46.903  211.936   0.6915  176.916   23.766 35.01956 23.77652 
1 1 1    3   -1    5 o  558.200   10.923  1789.27   69.778  1812.66   72.305  1472.06  266.292  561.776   11.246  488.790   48.232 72.98657 49.52601 
1 1 1    3   -1    6 o  363.141   6.1846  755.581   25.703  763.360   26.340  600.399  117.640  364.996   6.3055  316.631   32.946 48.36499 33.54446 
1 1 1    3   -1    7 o  118.527   0.5517   80.391   0.7484   80.381   0.7487   93.283   27.686  118.520   0.5520  125.194   19.996 -6.674400 20.00373 
1 1 1    3   -1    8 f  467.760   9.9990  1258.20   53.528  1254.58   55.041  1321.24  229.831  467.017   10.298  457.198   44.488 9.819275 45.66427 
1 1 1    3   -1    9 o  453.053   6.7836  1177.78   35.173  1248.38   50.973  1113.61   48.596  465.802   9.5619  439.918   9.6523 25.88437 13.58658 
1 1 1    3   -1   10 o  414.798   5.7888  986.711   27.481  883.518   38.010  1099.72   39.777  392.022   8.4721  437.487   7.9445 -45.46494 11.61429 
1 1 1    3   -1   11 o  107.785   0.5964   66.480   0.7357   61.311   1.1023   70.630   0.9878  103.508   0.9306  111.097   0.7769 -7.588951 1.212241 
1 1 1    3   -1   12 o  276.986   5.3388  439.548   16.924  439.548   16.924   0.0000   0.0000  276.986   5.3388  ?   ?  0.000000 5.338775 
1 1 1    3   -1   13 o  339.416   6.1778  660.093   23.997   0.0000   0.0000  660.093   23.997  ?   ?   339.416   6.1778 0.000000 6.177785 
1 1 1    3   -1   14 o  480.601   10.119  1325.84   55.658   0.0000   0.0000  1325.84   55.658  ?   ?   480.601   10.119 0.000000 10.11918 
1 1 1    3   -1   15 o  460.682   10.547  1218.51   55.607  1218.51   55.607   0.0000   0.0000  460.682   10.547  ?   ?  0.000000 10.54709 
1 1 1    3   -1   16 o  251.106   3.2427  360.943   9.3189  296.822   69.236  362.126   9.4044  223.294   27.687  251.517   3.2671 -28.22249 27.87879 
1 1 1    3   -1   18 o  187.624   2.5107  201.502   5.3911  190.414   62.553  201.585   5.4112  175.557   32.325  187.662   2.5195 -12.10579 32.42307 
1 1 1    3   -1   19 o  160.822   3.2788  148.092   6.0348  114.268   70.411  148.343   6.0571  133.830   41.585  160.958   3.2882 -27.12814 41.71510 
1 1 1    3   -1   21 o  205.332   42.115  287.482   95.647  287.482   95.647   0.0000   0.0000  205.332   42.115  ?   ?  0.000000 42.11504 
1 1 1    3   -1   22 f  114.873   5.9955   76.089   7.8547   6.5787   88.461   76.642   7.8858   91.610   41.007  115.290   5.9974 -23.67941 41.44367 
1 1 1    3   -1   23 o   91.506   43.780 -29.2030  129.956 -29.2030  129.956   0.0000   0.0000   91.506   43.780  ?   ?  0.000000 43.78029 
1 1 1    3   -1   24 o  115.546   7.0674   77.780   9.3008   39.346   76.989   78.349   9.3694   85.404   38.241  115.962   7.0941 -30.55760 38.89327 
1 1 1    3   -1   25 o  153.440   6.5406  136.852   11.486   55.287   79.004  138.613   11.609   84.401   38.181  154.413   6.5692 -70.01190 38.74242 
1 1 1    3   -1   26 f   72.457   15.981   34.543   12.896   0.0770   77.578   35.523   13.078   68.955   33.207   73.489   16.004 -4.534103 36.86172 
1 1 1    3    0    0 o  393.979   5.6217  888.894   25.348  886.632   35.857  891.154   35.837  393.324   7.9656  394.328   7.9410 -1.003723 11.24772 
1 1 1    3    0    1 o  374.260   5.0157  802.000   21.483  804.552   30.397  799.452   30.368  374.744   7.0875  373.553   7.1033 1.190704 10.03442 
1 1 1    3    0    2 o  202.660   0.4935  235.021   1.1445  226.837   1.5818  244.013   1.6580  199.100   0.6942  206.500   0.7016 -7.400070 0.9869702 
1 1 1    3    0    3 o  476.229   6.6845  1299.16   36.432  1313.20   51.717  1285.33   51.331  478.542   9.4431  473.433   9.4738 5.109222 13.37630 
1 1 1    3    0    4 f  567.019   10.963  1845.29   71.145  1845.29   71.145   0.0000   0.0000  567.019   10.963  ?   ?  0.000000 10.96346 
1 1 1    3    0    5 o  380.992   5.2881  831.253   23.057  854.404   32.781  808.583   32.438  386.118   7.4183  375.612   7.5460 10.50623 10.58173 
1 1 1    3    0    6 o  380.952   5.3051  831.185   23.129  795.944   32.418  867.726   33.010  372.612   7.6021  389.069   7.4134 -16.45685 10.61841 
1 1 1    3    0    7 o  420.560   5.8890  1013.42   28.344  970.821   39.771  1057.39   40.406  411.342   8.4483  429.320   8.2238 -17.97852 11.79000 
1 1 1    3    0    8 o  516.691   7.7195  1531.98   45.648  1567.31   64.771  1497.12   64.342  521.901   10.844  510.034   11.023 11.86768 15.46290 
1 1 1    3    0    9 o  328.332   4.3372  617.553   16.298  601.827   22.861  633.804   23.240  323.943   6.1663  332.445   6.1083 -8.501709 8.679610 
1 1 1    3    0   10 o   94.467   0.5528   51.067   0.5977   46.221   0.8607   55.580   0.8306   89.872   0.8368   98.552   0.7364 -8.680191 1.114701 
1 1 1    3    0   11 o  258.530   2.9670  382.664   8.7786  365.374   12.293  400.654   12.540  252.552   4.2532  264.471   4.1430 -11.91919 5.937563 
1 1 1    3    0   12 o  387.772   5.4617  861.610   24.238  864.558   34.483  858.731   34.077  388.167   7.7623  386.866   7.6967 1.301422 10.93125 
1 1 1    3    0   13 o   80.834   1.0153   37.391   0.9392   15.547   7.9211   37.703   0.9459   51.034   13.393   81.170   1.0183 -30.13599 13.43208 
1 1 1    3    0   14 o  113.577   0.8137   73.817   1.0577   53.895   15.485   73.910   1.0601   95.646   14.610  113.648   0.8151 -18.00230 14.63241 
1 1 1    3    0   15 o  451.779   7.0404  1169.76   36.402  1100.18   53.363  1230.32   49.783  437.699   10.653  463.045   9.3943 -25.34604 14.20336 
1 1 1    3    0   16 o  336.656   12.818  652.275   49.388  652.275   49.388   0.0000   0.0000  336.656   12.818  ?   ?  0.000000 12.81843 
1 1 1    3    0   17 o  502.371   50.128  1610.31  284.358  1610.31  284.358   0.0000   0.0000  502.371   50.128  ?   ?  0.000000 50.12793 
1 1 1    3    0   18 o   82.807   5.0054   39.431   4.7212   65.862   52.495   39.216   4.7405  106.412   36.121   82.577   5.0402 23.83517 36.47124 
1 1 1    3    0   19 o  331.413   6.7937  630.265   25.768  664.637  139.510  629.051   26.219  325.046   38.233  331.076   6.9197 -6.029907 38.85458 
1 1 1    3    0   20 o  282.431   5.5437  457.491   17.919  522.462  124.847  456.124   18.106  284.438   39.411  282.001   5.6102 2.437805 39.80873 
1 1 1    3    0   21 o   99.358   6.9277   57.027   7.8282  -1.8301   82.633   57.560   7.8636   90.303   40.077   99.824   6.9260 -9.521416 40.67150 
1 1 1    3    0   23 o  159.427   4.5442  146.102   8.2912   69.810   69.830  147.193   8.3503   98.793   39.921  160.018   4.5597 -61.22561 40.18065 
1 1 1    3    0   24 o   57.566   13.928   20.841   9.0762  109.212   79.028   19.659   9.1366  104.647   42.405   55.843   14.249 48.80362 44.73505 
1 1 1    3    0   25 o   30.357   14.212  -9.9900   12.351 -30.7636   81.422  -9.5007   12.496   67.673   32.927   30.819   14.384 36.85440 35.93173 
1 1 1    3    0   26 o  170.498   6.0797  169.380   11.863  108.840   88.754  170.482   11.971   87.259   39.861  171.033   6.1156 -83.77416 40.32750 
1 1 1    3    1    0 o  202.212   0.4969  233.983   1.1498  239.575   1.6555  228.771   1.5983  204.614   0.7069  199.947   0.6985 4.666885 0.9937853 
1 1 1    3    1    1 o  207.386   1.1475  246.116   2.7235  240.872   3.7426  252.018   3.9707  205.162   1.5940  209.855   1.6533 -4.692932 2.296569 
1 1 1    3    1    2 o  285.327   3.1267  465.961   10.210  481.487   14.598  451.091   14.286  290.010   4.3982  280.705   4.4469 9.304749 6.254503 
1 1 1    3    1    3 o  495.848   6.9792  1408.50   39.605  1410.38   56.057  1406.62   55.964  495.898   9.8774  495.237   9.8741 0.6608887 13.96639 
1 1 1    3    1    4 o  318.068   4.1837  579.151   15.229  600.082   21.724  558.925   21.355  323.697   5.8641  312.395   5.9731 11.30270 8.370518 
1 1 1    3    1    5 o  388.850   7.9450  866.695   35.357   0.0000   0.0000  866.695   35.357  ?   ?   388.850   7.9450 0.000000 7.945002 
1 1 1    3    1    6 f  465.617   6.7708  1242.36   36.080  1221.04   50.962  1263.79   51.087  461.262   9.6539  469.287   9.5120 -8.024872 13.55272 
1 1 1    3    1    7 o  159.244   0.4423  145.109   0.8060  149.863   1.1190  139.984   1.1620  161.830   0.6042  156.405   0.6491 5.425140 0.8868073 
1 1 1    3    1    8 o  230.979   1.5780  305.325   4.1713  294.246   5.6119  319.002   6.2355  226.738   2.1627  236.079   2.3079 -9.341782 3.162830 
1 1 1    3    1    9 o  229.189   1.7021  300.627   4.4645  327.201   6.7327  279.771   5.9644  239.081   2.4606  221.079   2.3574 18.00293 3.407617 
1 1 1    3    1   10 o  288.608   3.6927  477.074   12.197  467.066   17.137  487.349   17.364  285.430   5.2460  291.566   5.2036 -6.136200 7.389050 
1 1 1    3    1   11 o  198.887   0.9054  226.361   2.0608  231.316   3.7583  224.230   2.4643  201.040   1.6335  197.946   1.0878 3.093857 1.962546 
1 1 1    3    1   12 o  307.703   3.9915  542.201   14.056  547.013   20.260  537.736   19.518  308.942   5.7301  306.325   5.5673 2.617462 7.989294 
1 1 1    3    1   13 o  211.726   1.9940  256.556   4.8316  265.392   59.999  256.498   4.8473  211.374   25.305  211.702   2.0007 -0.3274994 25.38439 
1 1 1    3    1   14 o   85.409   19.075   43.889   18.174   43.982   18.249   32.585  200.385   85.495   19.129  148.964   64.329 -63.46874 67.11323 
1 1 1    3    1   15 o  394.532   8.2653  892.695   37.320   0.0000   0.0000  892.695   37.320  ?   ?   394.532   8.2653 0.000000 8.265290 
1 1 1    3    1   16 o  376.485   6.2365  812.233   26.871  716.101   47.986  856.148   32.433  352.846   11.883  386.424   7.3338 -33.57785 13.96410 
1 1 1    3    1   17 o  130.515   1.3393   97.481   2.0005  254.608   42.624   97.134   2.0027  208.670   18.025  130.282   1.3432 78.38773 18.07500 
1 1 1    3    1   18 o   15.239   7.6692 -18.8650   6.0657   34.865   49.581 -19.6813   6.1116   89.069   34.359   15.090   7.6071 73.97873 35.19147 
1 1 1    3    1   19 o  315.805   6.0994  572.067   22.045  553.316  126.714  572.652   22.386  295.501   38.374  315.955   6.1909 -20.45468 38.87063 
1 1 1    3    1   20 o   98.617   6.1241   56.030   6.8776   55.434   79.021   56.034   6.9038  107.838   42.843   98.619   6.1475 9.219337 43.28176 
1 1 1    3    1   21 o  141.462   48.500  145.087   94.650  145.087   94.650   0.0000   0.0000  141.462   48.500  ?   ?  0.000000 48.50034 
1 1 1    3    1   22 o  192.473   51.776  311.605  116.544  311.605  116.544   0.0000   0.0000  192.473   51.776  ?   ?  0.000000 51.77644 
1 1 1    3    1   23 o   27.984   13.115  -9.8421   10.567 -10.8653   86.000  -9.8264   10.648   80.203   37.532   28.133   13.178 52.07000 39.77812 
1 1 1    3    1   24 o   89.885   9.6107   48.151   9.7333   16.161   74.024   48.714   9.8185   76.718   35.534   90.404   9.6385 -13.68594 36.81754 
1 1 1    3    1   25 o  120.786   8.4387   86.440   11.592   57.248   87.895   86.957   11.694   81.113   37.953  121.123   8.4896 -40.01086 38.89071 
1 1 1    3    1   26 o  119.260   8.6297   85.047   11.699   48.355  118.104   85.410   11.757   74.361   36.852  119.501   8.6551 -45.14012 37.85487 
1 1 1    3    2    0 o  118.911   0.4826   80.912   0.6568   78.375   0.9201   83.548   0.9379  117.032   0.6869  120.832   0.6782 -3.800179 0.9653422 
1 1 1    3    2    1 o  445.407   6.5442  1136.33   33.359  1190.39   47.680  1084.50   46.689  455.667   9.1430  434.907   9.3804 20.76019 13.09912 
1 1 1    3    2    2 o  392.815   5.3271  883.536   23.949  818.339   33.335  953.081   34.428  377.911   7.7075  407.861   7.3758 -29.95020 10.66804 
1 1 1    3    2    3 o  216.078   0.9134  267.175   2.2588  275.498   3.4769  261.098   2.9712  219.415   1.3846  213.604   1.2154 5.810318 1.842373 
1 1 1    3    2    4 o  806.762   12.794  3739.48  118.130  3638.94  166.682  3840.94  167.442  794.159   18.339  816.053   17.929 -21.89343 25.64695 
1 1 1    3    2    5 o  480.223   7.1006  1321.46   39.024  1289.83   54.971  1353.59   55.409  474.103   10.131  485.700   9.9681 -11.59744 14.21290 
1 1 1    3    2    7 o  566.140   8.7664  1839.49   56.799  1720.19   79.352  1964.83   81.337  546.594   12.685  584.315   12.163 -37.72186 17.57421 
1 1 1    3    2    8 o  348.999   4.8516  697.773   19.378  708.699   27.466  686.945   27.343  351.522   6.8273  346.076   6.9036 5.445984 9.709397 
1 1 1    3    2    9 o  234.840   2.2818  315.682   6.1327  317.080   8.6661  314.280   8.6798  235.322   3.2178  234.280   3.2372 1.041885 4.564450 
1 1 1    3    2   10 o  345.434   4.6264  683.827   18.290  687.637   25.911  680.043   25.820  346.138   6.5410  344.219   6.5541 1.918762 9.259665 
1 1 1    3    2   11 o  209.926   1.3491  252.204   3.2413  220.205   53.939  252.319   3.2472  190.919   25.310  209.975   1.3513 -19.05566 25.34632 
1 1 1    3    2   12 o  356.627   7.1823  729.558   29.314  729.438   29.913  732.465  147.199  356.579   7.3301  344.514   37.964 12.06482 38.66516 
1 1 1    3    2   13 o  431.585   8.6927  1069.03   42.936   0.0000   0.0000  1069.03   42.936  ?   ?   431.585   8.6927 0.000000 8.692719 
1 1 1    3    2   14 o  118.652   0.9759   80.563   1.3252   48.337   14.756   80.825   1.3305   90.422   14.769  118.845   0.9782 -28.42297 14.80155 
1 1 1    3    2   15 o  385.078   7.8090  850.307   34.414   0.0000   0.0000  850.307   34.414  ?   ?   385.078   7.8090 0.000000 7.808981 
1 1 1    3    2   16 o  250.408   3.1019  358.946   8.8896  373.914   29.253  357.423   9.3308  255.127   10.019  249.872   3.2629 5.255386 10.53663 
1 1 1    3    2   17 o  438.538   12.958  1109.38   65.033  1109.38   65.033   0.0000   0.0000  438.538   12.958  ?   ?  0.000000 12.95780 
1 1 1    3    2   18 o  162.791   2.3787  151.696   4.4318   99.560   57.839  152.003   4.4448  125.512   37.435  162.956   2.3833 -37.44386 37.51051 
1 1 1    3    2   19 o  235.169   40.870  359.693  106.005  359.693  106.005   0.0000   0.0000  235.169   40.870  ?   ?  0.000000 40.86995 
1 1 1    3    2   21 o  109.474   6.2171   69.101   7.7572  119.496   87.013   68.697   7.7882  129.836   46.349  109.147   6.2611 20.68929 46.76990 
1 1 1    3    2   22 o  147.927   4.3153  125.618   7.3056  139.829   94.376  125.532   7.3276  129.236   47.946  147.875   4.3298 -18.63869 48.14108 
1 1 1    3    2   23 o  107.053   6.9885   66.689   8.5151   54.008   92.936   66.796   8.5511   93.436   41.913  107.133   7.0130 -13.69725 42.49612 
1 1 1    3    2   24 o  122.301   6.7689   87.297   9.4374   9.8189   98.872   88.009   9.4807   78.439   37.702  122.799   6.7722 -44.36046 38.30495 
1 1 1    3    2   25 o  127.671   9.1682   97.455   13.307 -12.6207   79.841  100.600   13.496   66.655   32.470  129.736   9.1480 -63.08125 33.73412 
1 1 1    3    2   26 o   25.348   12.536 -26.1695   13.411   2.2373   88.588 -26.8358   13.567   65.232   32.254   25.380   12.563 39.85173 34.61428 
1 1 1    3    3    0 o  739.403   11.810  3138.92   99.936  3525.85  146.604  2803.06  136.588  782.450   16.372  697.450   17.112 85.00000 23.68228 
1 1 1    3    3    1 o  254.387   3.3930  370.404   9.8781  370.404   9.8781   0.0000   0.0000  254.387   3.3930  ?   ?  0.000000 3.392976 
1 1 1    3    3    2 o  408.391   5.4509  955.048   25.477  1047.54   36.792  869.847   35.312  427.575   7.5187  389.598   7.9197 37.97711 10.92031 
1 1 1    3    3    3 o  151.880   0.4694  132.000   0.8158  116.790   1.0595  154.161   1.2788  142.862   0.6480  164.135   0.6808 -21.27277 0.9398688 
1 1 1    3    3    4 f  395.067   5.7750  893.899   26.111  922.773   37.081  865.501   36.774  401.230   8.0753  388.564   8.2695 12.66684 11.55832 
1 1 1    3    3    5 o  270.737   3.2455  419.565   10.056  403.815   14.042  436.149   14.409  265.565   4.6201  275.995   4.5617 -10.42950 6.492630 
1 1 1    3    3    6 o  450.116   6.6308  1161.12   34.158  1113.07   47.799  1211.26   48.829  440.355   9.4846  459.398   9.2874 -19.04227 13.27454 
1 1 1    3    3    7 o  592.878   12.139  2023.85   82.365   0.0000   0.0000  2023.85   82.365  ?   ?   592.878   12.139 0.000000 12.13892 
1 1 1    3    3    8 o   26.558   4.6820   4.1606   1.3711   2.7320   1.9782   5.4813   1.9020   22.033   6.9884   30.436   5.6690 -8.403378 8.998599 
1 1 1    3    3    9 o  216.180   2.4477  267.528   6.0557  296.365   64.415  267.271   6.0827  221.480   25.902  216.076   2.4597 5.404861 26.01870 
1 1 1    3    3   10 o  147.451   0.5319  124.415   0.8975  122.763   1.3049  125.899   1.2365  146.467   0.7785  148.327   0.7284 -1.859314 1.066116 
1 1 1    3    3   11 o  118.873   1.0514   80.865   1.4304   80.851   1.4312   91.978   40.546  118.863   1.0521  121.289   29.495 -2.426201 29.51339 
1 1 1    3    3   12 o  332.424   4.4521  632.937   16.938  562.721   23.555  708.114   24.373  313.270   6.5700  351.471   6.0593 -38.20145 8.937562 
1 1 1    3    3   13 o  250.553   2.8487  359.341   8.1685  344.901   13.565  367.556   10.232  245.394   4.8301  253.379   3.5284 -7.985199 5.981606 
1 1 1    3    3   14 o  127.453   0.9748   92.957   1.4218  116.349   14.021   92.714   1.4292  142.141   8.6605  127.286   0.9811 14.85455 8.715919 
1 1 1    3    3   15 o  614.274   14.583  2175.88  102.519   0.0000   0.0000  2175.88  102.519  ?   ?   614.274   14.583 0.000000 14.58289 
1 1 1    3    3   16 o  163.147   1.0319  152.316   1.9267  252.183   25.309  151.733   1.9323  209.170   10.607  162.835   1.0369 46.33574 10.65778 
1 1 1    3    3   17 o  369.677   7.3009  784.186   30.889  763.128  149.491  785.125   31.570  350.735   37.842  369.875   7.4580 -19.14090 38.56990 
1 1 1    3    3   18 o  384.714   18.782  865.701   82.696  884.779   83.814  165.012  507.943  388.908   18.831  192.891   90.567 196.0169 92.50349 
1 1 1    3    3   19 o  177.442   3.4602  180.332   7.0268  129.207   74.232  180.794   7.0585  139.281   42.603  177.669   3.4714 -38.38794 42.74456 
1 1 1    3    3   20 o  185.317   3.3830  196.729   7.1750  306.284   93.234  196.076   7.1963  214.044   39.516  185.009   3.3988 29.03477 39.66227 
1 1 1    3    3   21 o   37.315   14.276   5.7388   8.5116  -3.0448   74.968   5.8535   8.5670   84.382   37.763   37.525   14.330 46.85703 40.39030 
1 1 1    3    3   22 o   67.722   11.335   27.569   8.4744   71.949   90.642   27.177   8.5116  104.100   44.060   67.189   11.482 36.91091 45.53180 
1 1 1    3    3   23 o   43.233   16.030   9.6149   10.546 -20.3549   99.878   9.9528   10.605   78.906   37.917   43.658   16.097 35.24866 41.19280 
1 1 1    3    3   25 o   42.068   16.469   8.9575   11.522   37.653  106.371   8.6168   11.590   73.357   36.093   41.799   16.470 31.55886 39.67354 
1 1 1    3    3   26 o   93.166   12.605   55.610   13.095  -9.6442  122.507   56.364   13.170   64.173   32.545   93.821   12.583 -29.64733 34.89304 
1 1 1    3    4    0 o  175.442   0.6972  176.134   1.3999  176.134   1.3999   0.0000   0.0000  175.442   0.6972  ?   ?  0.000000 0.6971952 
1 1 1    3    4    1 f  405.392   8.8405  942.252   41.016   0.0000   0.0000  942.252   41.016  ?   ?   405.392   8.8405 0.000000 8.840493 
1 1 1    3    4    2 f  501.762   7.1782  1442.56   41.220  1349.48   57.769  1539.09   58.833  484.955   10.409  517.968   9.9248 -33.01364 14.38202 
1 1 1    3    4    3 o  558.600   8.0245  1788.59   51.300  1850.31   72.822  1727.80   72.279  567.695   11.209  548.529   11.514 19.16650 16.06847 
1 1 1    3    4    4 o  297.704   3.3251  507.312   11.329  480.365   15.683  536.718   16.383  289.642   4.7313  306.162   4.6756 -16.52069 6.651797 
1 1 1    3    4    5 o   93.552   0.5933   50.082   0.6353   52.866   0.8988   47.303   0.8980   96.117   0.8171   90.919   0.8630 5.197464 1.188439 
1 1 1    3    4    6 o  250.434   2.5899  358.976   7.4230  338.383   10.166  382.500   10.865  243.113   3.6536  258.475   3.6728 -15.36203 5.180595 
1 1 1    3    4    7 o  120.768   0.7223   83.461   0.9984   68.479   30.830   83.477   0.9989  105.682   25.731  120.779   0.7226 -15.09776 25.74141 
1 1 1    3    4    8 f   78.520   1.3179   35.283   1.1843   0.0000   0.0000   35.283   1.1843  ?   ?    78.520   1.3179 0.000000 1.317893 
1 1 1    3    4    9 o  196.371   1.3043  220.685   2.9312  220.589   2.9348  259.507   59.101  196.328   1.3062  206.932   25.495 -10.60445 25.52810 
1 1 1    3    4   10 o  272.263   3.1391  424.474   9.7812  428.337   13.929  420.717   13.738  273.403   4.4518  270.962   4.4301 2.441010 6.280459 
1 1 1    3    4   11 o  195.073   1.0317  217.766   2.3034  198.196   3.7600  229.523   2.9143  186.091   1.7655  200.267   1.2715 -14.17599 2.175712 
1 1 1    3    4   12 o  385.689   5.4915  852.386   24.240  800.839   34.039  905.419   34.526  373.563   7.9619  397.258   7.5942 -23.69464 11.00291 
1 1 1    3    4   13 o  262.737   3.2121  395.173   9.6586  369.392   15.698  410.879   12.252  253.928   5.4017  267.878   3.9965 -13.94986 6.719415 
1 1 1    3    4   14 o  378.168   7.6412  820.114   33.071   0.0000   0.0000  820.114   33.071  ?   ?   378.168   7.6412 0.000000 7.641245 
1 1 1    3    4   16 o  158.535   1.1172  143.827   2.0270   86.599   27.385  144.143   2.0326  120.237   20.645  158.708   1.1191 -38.47150 20.67534 
1 1 1    3    4   17 o  273.038   4.8623  427.172   15.194  227.399   44.315  453.784   16.174  196.157   20.021  281.402   5.0222 -85.24480 20.64112 
1 1 1    3    4   18 o  176.685   2.6057  178.719   5.2690  106.863   47.173  179.627   5.3021  129.743   31.975  177.133   2.6155 -47.38972 32.08192 
1 1 1    3    4   19 o  331.337   41.283  723.619  153.150  723.619  153.150   0.0000   0.0000  331.337   41.283  ?   ?  0.000000 41.28308 
1 1 1    3    4   20 o  111.881   5.4580   71.852   6.9885   39.340   70.270   72.177   7.0233   96.729   39.685  112.132   5.4729 -15.40379 40.06032 
1 1 1    3    4   21 o  152.066   47.472  184.671   91.636  184.671   91.636   0.0000   0.0000  152.066   47.472  ?   ?  0.000000 47.47211 
1 1 1    3    4   22 f  156.873   4.6524  141.507   8.3525  153.228   95.239  141.416   8.3848  126.299   47.888  156.819   4.6719 -30.51993 48.11550 
1 1 1    3    4   24 o   35.787   15.186   2.4692   10.812 -63.0988  107.796   3.1355   10.867   66.905   33.480   36.413   15.325 30.49155 36.82071 
1 1 1    3    4   25 o  161.969   5.8770  153.235   10.894   88.430  116.823  153.803   10.942   74.717   36.961  162.261   5.8921 -87.54362 37.42803 
1 1 1    3    4   26 f   20.493   10.443 -50.5172   13.771 -14.6466  118.800 -51.0057   13.864   60.490   30.812   20.534   10.465 39.95640 32.54058 
1 1 1    3    5    0 o  473.011   7.1257  1282.20   38.574  1340.89   54.927  1225.07   54.186  483.380   9.9288  461.989   10.248 21.39087 14.26921 
1 1 1    3    5    1 o  324.374   4.3688  602.415   16.218  565.072   22.598  642.080   23.290  314.068   6.2871  334.797   6.0784 -20.72949 8.744946 
1 1 1    3    5    2 o  236.322   2.3078  319.627   6.2417  336.203   9.0329  304.480   8.6349  242.354   3.2567  230.636   3.2714 11.71756 4.616055 
1 1 1    3    5    3 o  385.331   5.6163  850.475   24.768  836.346   34.929  864.764   35.126  381.925   7.9911  388.368   7.9029 -6.442719 11.23888 
1 1 1    3    5    4 o  183.275   0.5210  192.210   1.0928  209.420   1.6561  178.939   1.4543  191.303   0.7564  176.834   0.7186 14.46906 1.043344 
1 1 1    3    5    5 o  250.745   3.4899  359.945   10.015  331.996   72.444  360.490   10.112  236.075   27.318  250.934   3.5211 -14.85835 27.54419 
1 1 1    3    5    6 o  501.855   7.4888  1444.94   43.012  1513.64   61.392  1378.71   60.279  513.017   10.456  489.545   10.759 23.47171 15.00310 
1 1 1    3    5    7 o  113.635   0.7726   73.893   1.0048   73.879   1.0053   87.367   31.204  113.624   0.7731  119.782   23.602 -6.157433 23.61481 
1 1 1    3    5    8 o  180.026   0.7785  185.462   1.6039   0.0000   0.0000  185.462   1.6039  ?   ?   180.026   0.7785 0.000000 0.7784790 
1 1 1    3    5    9 o  202.127   2.0198  233.855   4.6723   0.0000   0.0000  233.855   4.6723  ?   ?   202.127   2.0198 0.000000 2.019789 
1 1 1    3    5   10 o  122.551   0.6238   85.943   0.8749   84.131   1.2824   87.521   1.1965  121.250   0.9241  123.669   0.8454 -2.418793 1.252506 
1 1 1    3    5   11 o  497.796   7.1178  1421.74   40.550  1352.79   56.911  1492.85   57.793  484.886   10.255  509.459   9.9121 -24.57376 14.26270 
1 1 1    3    5   12 o  381.111   5.3761  832.190   23.449  797.759   33.153  866.657   33.170  372.885   7.7686  388.694   7.4565 -15.80914 10.76808 
1 1 1    3    5   13 o  555.574   8.2796  1770.98   52.644  1791.96   74.954  1750.56   73.955  558.104   11.735  551.623   11.715 6.479919 16.58139 
1 1 1    3    5   14 o  264.159   3.7268  399.511   11.267  318.077   75.193  401.381   11.396  230.397   29.170  264.775   3.7606 -34.37808 29.41190 
1 1 1    3    5   15 o  157.338   14.022  143.936   24.985  142.478   25.051  416.380  342.435  156.512   14.138  233.924   90.282 -77.41248 91.38189 
1 1 1    3    5   16 o  168.042   1.0428  161.594   2.0054  125.101   25.250  161.826   2.0117  146.197   15.319  168.162   1.0453 -21.96461 15.35431 
1 1 1    3    5   18 o  277.229   5.4078  440.775   17.158  264.143   50.870  463.448   18.225  210.210   21.445  284.247   5.6025 -74.03650 22.16507 
1 1 1    3    5   19 o  205.098   13.770  246.030   32.135  246.030   32.135   0.0000   0.0000  205.098   13.770  ?   ?  0.000000 13.77018 
1 1 1    3    5   20 o  ?   ?  -33.6508   8.9006 -21.1726   73.491 -33.8366   8.9666   79.620   36.333  ?   ?  0.000000 36.33268 
1 1 1    3    5   21 o  237.536   4.7256  324.122   12.846  359.639  113.185  323.659   12.930  209.973   48.130  237.360   4.7599 -27.38612 48.36451 
1 1 1    3    5   22 o  118.094   6.5353   80.956   8.7983   0.0000   0.0000   80.956   8.7983  ?   ?   118.094   6.5353 0.000000 6.535276 
1 1 1    3    5   23 o  105.418   7.4379   65.293   8.9160   50.323   97.211   65.420   8.9537   82.673   39.064  105.512   7.4630 -22.83849 39.77044 
1 1 1    3    5   24 o  100.177   7.8819   59.686   8.9635  228.176  124.602   58.809   8.9868   94.571   44.545   99.394   7.9673 -4.822914 45.25190 
1 1 1    3    5   25 o  118.754   6.9852   83.654   9.4516   92.329  126.090   83.605   9.4783   70.185   35.273  118.705   7.0080 -48.52054 35.96242 
1 1 1    3    5   26 o  110.569   9.7047   76.148   12.156   87.436  124.361   76.039   12.215   62.063   31.605  110.434   9.7653 -48.37034 33.07885 
1 1 1    3    6    0 o  197.250   1.1071  222.650   2.4991  227.402   54.702  222.640   2.5017  195.759   24.986  197.246   1.1082 -1.486832 25.01105 
1 1 1    3    6    2 o   86.209   1.0067   42.529   0.9933   50.020   26.260   42.518   0.9940   91.002   24.618   86.198   1.0076 4.804016 24.63902 
1 1 1    3    6    3 o  183.984   0.5316  193.702   1.1193  212.462   1.6453  177.540   1.5271  192.687   0.7461  176.141   0.7576 16.54640 1.063269 
1 1 1    3    6    4 o  233.777   3.5554  312.897   9.5123  311.376   9.5791  420.834   80.697  233.207   3.5891  265.975   26.879 -32.76823 27.11787 
1 1 1    3    6    5 o  351.482   4.6550  707.665   18.725  721.907   26.535  693.539   26.427  354.821   6.5345  347.768   6.6399 7.052948 9.315996 
1 1 1    3    6    6 o  390.559   5.5241  874.357   24.692  954.681   35.558  799.560   34.313  407.788   7.6192  373.123   8.0355 34.66559 11.07343 
1 1 1    3    6    7 o  170.130   0.5485  165.629   1.0680  157.953   1.4188  175.666   1.6224  166.139   0.7462  175.206   0.8091 -9.067139 1.100693 
1 1 1    3    6    8 o  205.715   1.0554  242.180   2.4848  252.965   3.7129  233.430   3.3442  210.236   1.5431  201.958   1.4469 8.278473 2.115351 
1 1 1    3    6    9 o  116.590   0.6267   77.787   0.8362   76.584   1.2053   78.903   1.1610  115.684   0.9104  117.422   0.8639 -1.738274 1.255049 
1 1 1    3    6   10 o  418.793   8.4701  1007.78   40.596   0.0000   0.0000  1007.78   40.596  ?   ?   418.793   8.4701 0.000000 8.470098 
1 1 1    3    6   11 o   85.877   1.2390   42.204   1.2177   19.173   3.3024   45.828   1.3100   57.629   5.0583   89.488   1.2791 -31.85929 5.217514 
1 1 1    3    6   12 o   90.156   1.2382   46.515   1.2775   29.047   7.7286   47.005   1.2954   70.426   9.8591   90.631   1.2489 -20.20425 9.937862 
1 1 1    3    6   13 o  316.285   5.1916  573.043   18.792  460.288   98.552  577.298   19.144  276.608   31.704  317.452   5.2692 -40.84418 32.13892 
1 1 1    3    6   14 o   90.442   15.682   48.599   15.644   48.265   15.688  107.800  208.771   90.102   15.789  162.816   67.750 -72.71358 69.56541 
1 1 1    3    6   15 o   17.917   8.5313  -6.2724   4.8132 -35.2647   20.053  -4.5000   4.9581   33.550   16.328   19.650   9.1342 13.89944 18.70912 
1 1 1    3    6   16 o  253.288   3.7071  367.409   10.746  238.913   27.950  389.696   11.641  203.106   12.079  260.846   3.8993 -57.73956 12.69267 
1 1 1    3    6   17 o  334.290   6.5706  641.443   25.138   0.0000   0.0000  641.443   25.138  ?   ?   334.290   6.5706 0.000000 6.570563 
1 1 1    3    6   18 o  345.425   6.5893  685.328   26.049  534.279   56.611  725.899   29.340  301.639   16.461  355.371   7.2140 -53.73160 17.97252 
1 1 1    3    6   19 o   26.099   11.577  -2.3303   6.8870 -84.2727   28.390   2.7933   7.0990   33.064   16.633   31.752   12.764 1.311951 20.96646 
1 1 1    3    6   20 o  173.728   47.012  235.470   95.746  235.470   95.746   0.0000   0.0000  173.728   47.012  ?   ?  0.000000 47.01221 
1 1 1    3    6   21 f  129.664   4.9593   96.710   7.3594  150.536   90.919   96.355   7.3836  128.237   47.154  129.423   4.9850 -1.185318 47.41649 
1 1 1    3    6   22 o   56.328   13.998   20.024   8.9841   5.5460   86.774   20.181   9.0327   78.175   36.929   56.542   14.026 21.63364 39.50303 
1 1 1    3    6   23 o   30.608   13.342  -0.2585   8.7853   48.994   92.817  -0.7038   8.8249   77.666   37.115   30.309   13.288 47.35726 39.42171 
1 1 1    3    6   24 o   25.695   12.455 -15.7506   11.362   12.596  111.529 -16.0478   11.421   66.854   33.540   25.674   12.455 41.18034 35.77804 
1 1 1    3    6   25 o   80.657   11.145   41.402   10.013   62.301  131.101   41.280   10.042   63.681   32.430   80.493   11.205 -16.81248 34.31149 
1 1 1    3    7    0 o  207.750   1.3686  246.994   3.2541  247.122   3.2600  211.680   54.161  207.804   1.3708  187.980   25.860 19.82365 25.89658 
1 1 1    3    7    1 o   59.420   1.2554   20.205   0.8537   20.204   0.8544   21.133   22.197   59.418   1.2564   65.050   23.390 -5.631939 23.42350 
1 1 1    3    7    3 o  602.934   9.1012  2088.53   62.801  2232.10   89.528  1949.45   88.116  622.189   12.573  581.220   13.247 40.96918 18.26370 
1 1 1    3    7    4 o  389.026   5.4145  867.359   24.107  860.053   34.006  874.738   34.178  387.082   7.6764  390.377   7.6501 -3.294769 10.83755 
1 1 1    3    7    5 o  298.042   3.5957  508.700   12.265  513.824   17.309  503.533   17.382  299.426   5.0510  296.406   5.1241 3.020264 7.195043 
1 1 1    3    7    6 o  436.077   6.1778  1091.00   30.832  1113.84   43.784  1068.53   43.423  440.059   8.6938  430.988   8.8036 9.070465 12.37274 
1 1 1    3    7    7 o  236.341   2.4362  319.768   6.5895  340.709   9.5233  300.534   9.1271  243.905   3.4117  229.070   3.4815 14.83478 4.874485 
1 1 1    3    7    8 o  278.226   3.3362  443.311   10.623  424.817   14.821  462.848   15.233  272.249   4.7569  284.181   4.6838 -11.93195 6.675801 
1 1 1    3    7    9 o  197.033   1.0778  222.166   2.4304  211.921   3.3657  233.328   3.5133  192.430   1.5283  201.915   1.5204 -9.485367 2.155744 
1 1 1    3    7   10 o  475.277   7.0774  1295.89   38.496  1335.88   54.737  1256.74   54.152  481.964   9.9236  467.425   10.123 14.53964 14.17567 
1 1 1    3    7   11 o  299.756   5.4566  514.840   18.719   0.0000   0.0000  514.840   18.719  ?   ?   299.756   5.4566 0.000000 5.456632 
1 1 1    3    7   12 o  120.141   6.4306   82.969   8.8098   82.213   8.8667  141.266   77.875  119.584   6.5032  149.464   43.132 -29.88012 43.61993 
1 1 1    3    7   13 o  304.749   4.2234  531.823   14.730  474.435   22.321  576.094   19.605  287.673   6.7799  317.107   5.4021 -29.43365 8.668919 
1 1 1    3    7   14 o  371.594   7.4920  792.141   31.861   0.0000   0.0000  792.141   31.861  ?   ?   371.594   7.4920 0.000000 7.491966 
1 1 1    3    7   15 o  452.824   7.7966  1177.30   40.405  1177.30   40.405   0.0000   0.0000  452.824   7.7966  ?   ?  0.000000 7.796611 
1 1 1    3    7   16 o  191.830   1.7998  210.618   3.9514  202.145   25.295  210.829   4.0005  186.691   11.901  191.926   1.8213 -5.234619 12.03975 
1 1 1    3    7   17 o  222.526   3.5384  283.642   9.0112   77.446   35.736  297.643   9.3121  110.760   28.137  227.950   3.5695 -117.1901 28.36232 
1 1 1    3    7   18 o   51.243   12.808   15.861   7.4908 -20.5446   62.474   16.392   7.5453   74.647   33.844   52.086   12.759 22.56141 36.16920 
1 1 1    3    7   19 o  321.655   10.379  600.025   38.207  602.383   38.620  491.371  262.160  322.248   10.472  197.043   78.113 125.2057 78.81217 
1 1 1    3    7   20 o  104.887   6.7229   63.698   8.0275   12.831   75.590   64.278   8.0732   85.845   38.204  105.364   6.7302 -19.51954 38.79200 
1 1 1    3    7   21 o  102.419   5.9489   60.784   6.9428   71.907   77.867   60.695   6.9706   96.497   40.840  102.337   5.9776 -5.840683 41.27486 
1 1 1    3    7   22 o  122.215   4.9307   86.306   6.8966   84.708   82.366   86.317   6.9209   89.292   39.798  122.219   4.9479 -32.92696 40.10452 
1 1 1    3    7   23 o   74.061   10.092   33.678   8.3313   68.536   93.870   33.402   8.3643   75.362   36.351   73.706   10.188 1.655792 37.75193 
1 1 1    3    7   24 o   31.014   13.886  -1.4313   10.151   52.704  101.599  -1.9772   10.202   65.781   32.855   30.711   13.822 35.06995 35.64438 
1 1 1    3    8    0 o   67.608   0.9013   26.157   0.6974   17.610   0.9457   36.344   1.0325   55.472   1.4897   79.693   1.1321 -24.22084 1.871053 
1 1 1    3    8    1 o  362.991   4.8924  754.988   20.324  752.200   28.696  757.795   28.790  362.077   6.9251  363.422   6.9220 -1.344452 9.791387 
1 1 1    3    8    2 o  357.885   4.9690  733.964   20.352  743.193   28.817  724.780   28.747  359.876   6.9968  355.380   7.0682 4.496460 9.945609 
1 1 1    3    8    3 o  366.573   4.7899  770.015   20.095  700.775   27.669  847.294   29.231  349.438   6.9187  384.279   6.6467 -34.84116 9.594151 
1 1 1    3    8    4 o  206.087   1.4852  243.070   3.5028  240.765   4.6240  246.174   5.3659  205.096   1.9700  207.378   2.2609 -2.282608 2.998754 
1 1 1    3    8    5 o  225.337   1.6387  290.613   4.2261  290.737   5.7622  290.470   6.2168  225.366   2.2341  225.256   2.4115 0.1099854 3.287348 
1 1 1    3    8    6 o  261.296   2.9312  390.934   8.7656  380.090   12.146  402.722   12.664  257.568   4.1203  265.121   4.1736 -7.553375 5.864815 
1 1 1    3    8    7 o   81.252   0.9174   37.780   0.8531   36.997   1.1709   38.666   1.2454   80.404   1.2725   82.197   1.3240 -1.793060 1.836314 
1 1 1    3    8    8 o  155.803   0.6429  138.908   1.1463  152.427   1.6801  127.136   1.5678  163.206   0.8995  149.053   0.9191 14.15346 1.286015 
1 1 1    3    8    9 o  205.794   1.6057  242.376   3.7818  228.771   58.223  242.434   3.7898  194.782   26.830  205.818   1.6089 -11.03625 26.87867 
1 1 1    3    8   10 o  300.816   3.6295  518.114   12.495  526.122   18.046  510.741   17.318  303.036   5.2035  298.583   5.0680 4.453125 7.263643 
1 1 1    3    8   11 o   73.104   3.7841   30.681   3.1551   30.192   8.0381   30.771   3.4304   71.797   10.059   73.189   4.1121 -1.391670 10.86662 
1 1 1    3    8   12 o  377.753   7.3015  818.334   31.566   0.0000   0.0000  818.334   31.566  ?   ?   377.753   7.3015 0.000000 7.301455 
1 1 1    3    8   13 o  277.804   3.9032  441.914   12.410  437.558   20.602  444.395   15.547  276.266   6.5160  278.530   4.8771 -2.264404 8.139039 
1 1 1    3    8   14 o  718.447   16.384  2995.20  134.715   0.0000   0.0000  2995.20  134.715  ?   ?   718.447   16.384 0.000000 16.38419 
1 1 1    3    8   15 o  131.177   1.2479   98.475   1.8734   51.351   22.454   98.805   1.8800   91.574   21.748  131.397   1.2502 -39.82266 21.78433 
1 1 1    3    8   16 o  135.080   1.6823  104.435   2.6007  304.962   28.526  102.754   2.6116  229.805   10.846  133.988   1.7031 95.81625 10.97936 
1 1 1    3    8   17 o  363.543   7.2999  760.042   30.372  751.189  152.410  760.409   30.994  336.246   40.415  363.594   7.4483 -27.34720 41.09587 
1 1 1    3    8   18 o   44.384   20.576 -18.7941   24.907 -19.6751   24.981  130.102  324.764   44.143   20.514  149.172   70.755 -105.0287 73.66876 
1 1 1    3    8   19 o  149.463   3.4114  128.057   5.8354   54.697   30.029  130.936   5.9488   91.569   26.888  151.132   3.4393 -59.56318 27.10728 
1 1 1    3    8   20 o  130.355   4.0204   97.582   5.9979   67.139   15.684  102.797   6.4913  105.554   13.277  133.766   4.2402 -28.21177 13.93779 
1 1 1    3    8   21 o  151.648   49.098  266.893   97.264  266.893   97.264   0.0000   0.0000  151.648   49.098  ?   ?  0.000000 49.09838 
1 1 1    3    8   22 o   73.428   9.2617   32.601   7.6099   82.263   89.367   32.239   7.6376   81.697   38.240   72.971   9.3614 8.726730 39.36925 
1 1 1    3    8   23 o   22.269   10.967 -18.4611   9.9013 -31.4936   97.010 -18.3239   9.9533   60.501   30.475   22.403   11.026 38.09793 32.40841 
1 1 1    3    8   25 o   39.287   16.486   8.5753   12.516 -12.2259  121.964   8.7967   12.583   51.906   26.724   39.497   16.550 12.40892 31.43328 
1 1 1    3    9    0 o   77.917   1.0151   34.743   0.9052   38.038   1.0183   22.340   1.9758   81.528   1.0914   62.467   2.7637 19.06092 2.971437 
1 1 1    3    9    1 o  137.046   0.6173  107.476   0.9682  102.917   1.2510  114.285   1.5290  134.107   0.8151  141.318   0.9454 -7.211273 1.248266 
1 1 1    3    9    2 o  277.822   3.3676  442.006   10.707  418.056   14.777  468.480   15.536  270.087   4.7806  285.915   4.7481 -15.82742 6.737854 
1 1 1    3    9    3 o  359.531   4.9076  740.885   20.193  765.477   28.688  716.737   28.428  365.163   6.8646  353.319   7.0305 11.84451 9.825997 
1 1 1    3    9    4 o  186.919   0.7125  199.936   1.5242  193.788   1.6436  237.700   4.0737  184.023   0.7804  203.791   1.7467 -19.76860 1.913081 
1 1 1    3    9    5 o  101.547   0.6973   59.008   0.8104   58.146   1.0578   60.234   1.2608  100.800   0.9169  102.593   1.0738 -1.793137 1.412026 
1 1 1    3    9    6 o   58.249   3.4654   19.499   2.2997   18.318   2.9016   21.493   3.7713   56.361   4.5368   60.988   5.4610 -4.627060 7.099679 
1 1 1    3    9    7 o  325.656   4.5548  607.535   16.976  565.788   23.579  652.463   24.460  314.080   6.5596  337.307   6.3364 -23.22650 9.120235 
1 1 1    3    9    8 o  269.466   3.0381  415.690   9.3692  417.974   13.295  413.436   13.205  270.145   4.3003  268.675   4.2947 1.470093 6.077551 
1 1 1    3    9    9 o  285.358   4.6528  466.404   15.195  468.251   15.407  400.790   91.829  285.919   4.7086  257.278   31.869 28.64163 32.21540 
1 1 1    3    9   10 o  168.781   0.8259  163.015   1.5954  151.509   5.5610  164.047   1.6654  162.688   2.9868  169.314   0.8595 -6.626480 3.107985 
1 1 1    3    9   11 o  277.198   3.2424  439.881   10.286  453.754   15.987  430.081   13.437  281.454   4.9633  274.049   4.2842 7.405090 6.556576 
1 1 1    3    9   12 o  427.921   6.2540  1049.64   30.628  1068.26   44.231  1032.48   42.453  431.311   8.9606  424.063   8.7475 7.247986 12.52239 
1 1 1    3    9   13 o  436.322   9.4833  1094.36   47.355   0.0000   0.0000  1094.36   47.355  ?   ?   436.322   9.4833 0.000000 9.483321 
1 1 1    3    9   14 o  581.402   13.098  1955.02   87.151   0.0000   0.0000  1955.02   87.151  ?   ?   581.402   13.098 0.000000 13.09774 
1 1 1    3    9   15 o   31.793   11.708   4.6260   5.6077 -59.9458   24.202   8.2893   5.7646   32.822   16.336   38.038   11.912 -5.215908 20.21757 
1 1 1    3    9   16 o  257.578  118.307  1891.69  796.334   0.0000   0.0000  1891.69  796.334  ?   ?   257.578  118.307 0.000000 118.3066 
1 1 1    3    9   17 o  198.433   2.4989  225.473   5.6750  118.327   25.446  231.081   5.8216  140.986   16.057  200.884   2.5322 -59.89807 16.25531 
1 1 1    3    9   18 o  125.655   4.2488   90.576   6.1101  108.918   25.428   89.452   6.2945  134.397   16.906  124.861   4.4049 9.535904 17.47087 
1 1 1    3    9   19 o  108.507   4.6185   67.647   5.7352 -29.0248   20.231   76.095   5.9806   34.850   16.827  115.090   4.5405 -80.24006 17.42859 
1 1 1    3    9   20 o   96.698   5.2818   54.095   5.8231   51.700   16.621   54.430   6.2172   90.350   16.689   96.927   5.6289 -6.577217 17.61232 
1 1 1    3    9   21 o  146.688   4.0865  124.026   6.8603   88.399   86.304  124.253   6.8821   87.278   39.651  146.820   4.0958 -59.54176 39.86184 
1 1 1    3    9   22 o   37.717   13.936   7.9996   7.9565   21.603   90.003   7.8925   7.9878   66.896   32.969   37.607   13.949 29.28856 35.79881 
1 1 1    3    9   23 o   55.733   14.656   21.569   9.4726 -22.0162  100.652   21.959   9.5148   57.656   29.267   56.253   14.639 1.403435 32.72398 
1 1 1    3    9   24 o   31.188   13.624   1.6553   9.2048   43.183  109.880   1.3618   9.2373   55.797   28.524   30.993   13.591 24.80400 31.59599 
1 1 1    3   10    0 o  364.236   5.2851  760.305   22.031  790.358   31.372  731.065   30.945  371.099   7.3868  356.880   7.5766 14.21857 10.58158 
1 1 1    3   10    1 o  188.230   0.8716  202.751   1.8776  197.026   2.1626  220.275   3.7839  185.552   1.0184  196.184   1.6853 -10.63200 1.969081 
1 1 1    3   10    2 o   90.664   0.8269   47.039   0.8580   38.692   1.0739   61.769   1.4267   82.226   1.1412  103.892   1.1999 -21.66558 1.655958 
1 1 1    3   10    3 o  264.549   3.0619  400.691   9.2703  410.188   13.081  391.111   13.139  267.599   4.2714  261.294   4.3938 6.304443 6.127837 
1 1 1    3   10    4 o  354.811   4.9548  721.326   20.120  750.467   28.623  692.865   28.287  361.682   6.9150  347.499   7.1127 14.18326 9.920043 
1 1 1    3   10    5 o  369.964   5.3749  784.363   22.757  806.931   32.348  762.247   32.022  374.985   7.5376  364.435   7.6778 10.54996 10.75935 
1 1 1    3   10    6 o  161.595   0.9448  149.432   1.7472  137.716   48.322  149.447   1.7484  149.808   29.234  161.603   0.9453 -11.79532 29.24943 
1 1 1    3   10    7 o  172.661   0.8932  170.598   1.7650  170.578   1.7659  190.361   55.511  172.651   0.8937  177.294   28.311 -4.642273 28.32492 
1 1 1    3   10    8 o  296.567   3.8882  503.603   13.197  527.455   18.940  481.096   18.398  303.415   5.4543  289.768   5.5479 13.64655 7.780019 
1 1 1    3   10    9 o  250.803   2.8282  360.059   8.1177  382.010   12.224  342.738   10.858  258.288   4.1352  244.661   3.8778 13.62637 5.668944 
1 1 1    3   10   10 o  216.650   2.2737  268.643   5.6375  301.067   10.152  254.187   6.7787  229.306   3.8685  210.728   2.8108 18.57784 4.781775 
1 1 1    3   10   11 o  338.205   4.4563  655.098   17.248  668.642   25.413  643.530   23.487  341.516   6.5020  335.076   6.1246 6.439606 8.932346 
1 1 1    3   10   12 o  128.335   1.1550   94.252   1.6964  113.643   11.155   93.793   1.7164  140.755   6.9246  128.022   1.1715 12.73219 7.022990 
1 1 1    3   10   13 o  547.952   12.557  1734.78   78.743   0.0000   0.0000  1734.78   78.743  ?   ?   547.952   12.557 0.000000 12.55661 
1 1 1    3   10   14 o  434.770   9.3063  1088.60   46.306   0.0000   0.0000  1088.60   46.306  ?   ?   434.770   9.3063 0.000000 9.306332 
1 1 1    3   10   15 o   39.766   19.772 -83.4438   35.091 -84.6419   35.183  145.578  486.443   39.660   19.732  171.833   82.851 -132.1730 85.16804 
1 1 1    3   10   16 o   81.240   6.0185   38.117   5.5559 -24.6774   29.195   40.477   5.6593   47.076   21.977   83.739   5.9439 -36.66281 22.76621 
1 1 1    3   10   17 o  110.582   3.9767   70.120   5.0328   4.4934   25.433   72.795   5.1343   55.229   23.355  112.671   3.9817 -57.44149 23.69241 
1 1 1    3   10   18 o   57.491   8.5980   19.563   5.4834 -16.6758   26.339   21.205   5.6062   46.078   21.290   59.943   8.4030 -13.86522 22.88873 
1 1 1    3   10   21 o   72.850   34.682   50.801   79.461   90.425   90.911 -77.4490  163.555   79.033   37.472   68.147   34.833 10.88586 51.16155 
1 1 1    3   10   22 o  111.257   5.8794   72.869   7.4595   42.266   93.743   73.064   7.4832   63.766   31.803  111.400   5.8905 -47.63378 32.34392 
1 1 1    3   10   23 o  119.570   5.5799   84.256   7.6356   64.808  100.440   84.369   7.6578   58.811   29.787  119.642   5.5927 -60.83110 30.30713 
1 1 1    3   10   24 o   83.641   9.4974   44.829   8.9300   90.771  105.235   44.496   8.9623   53.128   27.217   83.250   9.5815 -30.12180 28.85458 
1 1 1    3   11    0 o  144.962   0.9377  120.251   1.5557   0.0000   0.0000  120.251   1.5557  ?   ?   144.962   0.9377 0.000000 0.9377216 
1 1 1    3   11    1 o  298.747   3.8326  511.020   13.104  489.192   18.188  534.581   18.896  292.207   5.4386  305.465   5.4051 -13.25775 7.667693 
1 1 1    3   11    2 o  141.404   0.6838  114.420   1.1065  109.280   1.4304  122.082   1.7463  138.191   0.9044  146.060   1.0447 -7.869247 1.381777 
1 1 1    3   11    3 o  676.885   13.790  2642.67  106.827  2211.84  395.857  2676.51  110.944  576.804   60.887  681.028   14.234 -104.2241 62.52875 
1 1 1    3   11    4 o  123.777   0.7197   87.671   1.0196   92.801   1.3679   81.260   1.5293  127.345   0.9386  119.163   1.1214 8.181953 1.462331 
1 1 1    3   11    5 o  192.872   1.9820  212.900   4.3750  212.641   4.3847  271.529   65.964  192.754   1.9876  212.911   27.729 -20.15701 27.80045 
1 1 1    3   11    6 o  205.251   1.5712  241.092   3.6907  228.363   4.8177  259.175   5.7421  199.751   2.1074  212.796   2.3578 -13.04495 3.162361 
1 1 1    3   11    7 f  398.613   5.8179  910.422   26.541  923.842   37.616  897.117   37.453  401.281   8.1908  395.424   8.2761 5.857605 11.64405 
1 1 1    3   11    8 f  304.164   4.0373  529.737   14.054  554.148   20.224  506.943   19.543  310.996   5.6823  297.451   5.7410 13.54498 8.077570 
1 1 1    3   11    9 o  101.891   1.1475   59.410   1.3380   69.398   5.8211   58.853   1.3749  110.078   4.6207  101.411   1.1846 8.666931 4.770108 
1 1 1    3   11   10 o  216.625   2.2211  268.584   5.5066  304.553   10.707  255.647   6.4209  230.616   4.0566  211.334   2.6548 19.28226 4.848108 
1 1 1    3   11   11 o  451.565   6.7056  1169.53   34.654  1189.43   49.743  1150.77   48.306  454.850   9.5557  447.423   9.4337 7.426300 13.42783 
1 1 1    3   11   12 o  229.308   3.5995  301.131   9.4464  338.786   80.635  300.607   9.5119  234.914   30.729  229.107   3.6277 5.807068 30.94275 
1 1 1    3   11   13 o  303.060   4.4171  526.323   15.320  572.490   26.365  502.788   18.824  315.679   7.2976  296.083   5.5553 19.59647 9.171474 
1 1 1    3   11   14 o  314.343   6.1215  567.280   22.022   0.0000   0.0000  567.280   22.022  ?   ?   314.343   6.1215 0.000000 6.121542 
1 1 1    3   11   15 o   22.689   10.464  -4.9327   6.3193   0.0000   0.0000  -4.9327   6.3193  ?   ?    22.689   10.464 0.000000 10.46422 
1 1 1    3   11   16 o   65.007   6.2541   24.524   4.5955  -0.5633   26.396   25.309   4.6668   53.577   23.242   66.048   6.2481 -12.47087 24.06717 
1 1 1    3   11   18 o   83.777   6.1313   40.727   5.8377 -63.8560   19.109   51.492   6.1308   25.741   13.033   94.332   5.7057 -68.59084 14.22683 
1 1 1    3   11   19 o  200.400   3.8675  231.014   8.8700  241.927   88.275  230.903   8.9151  147.602   46.669  200.346   3.8882 -52.74419 46.83062 
1 1 1    3   11   20 o  129.771   13.157  105.736   19.270  106.430   19.391   50.831  172.497  130.162   13.200   76.813   38.919 53.34856 41.09682 
1 1 1    3   11   21 o   44.755   14.306   13.309   8.2773  -0.8115   84.969   13.444   8.3169   60.663   30.259   44.951   14.337 15.71270 33.48367 
1 1 1    3   11   22 o   70.009   11.039   31.667   8.5519   58.562   89.406   31.418   8.5913   59.965   30.076   69.650   11.155 -9.684929 32.07819 
1 1 1    3   11   23 o   34.062   13.969   5.9275   8.7026   6.4038   98.991   5.9238   8.7364   50.678   25.991   34.086   13.990 16.59197 29.51707 
1 1 1    3   12    0 f  369.252   7.3631  781.564   31.116  791.346  151.799  781.135   31.791  362.353   37.129  369.136   7.5252 -6.783508 37.88399 
1 1 1    3   12    1 o  313.688   5.9081  563.722   21.210   0.0000   0.0000  563.722   21.210  ?   ?   313.688   5.9081 0.000000 5.908077 
1 1 1    3   12    2 o  239.392   2.5019  328.005   6.8546  319.337   9.2380  338.623   10.225  236.186   3.4176  243.206   3.6735 -7.019806 5.017437 
1 1 1    3   12    3 f  356.440   7.0111  728.252   28.600  727.492   29.207  745.968  141.029  356.241   7.1639  351.896   35.504 4.345154 36.21934 
1 1 1    3   12    4 o  547.848   8.2874  1721.63   51.961  1758.22   73.677  1685.42   73.293  552.989   11.642  541.378   11.829 11.61121 16.59713 
1 1 1    3   12    5 o  400.107   5.9518  917.207   27.254  856.396   38.002  981.602   39.106  386.352   8.5947  413.673   8.2602 -27.32101 11.92053 
1 1 1    3   12    6 o  171.016   0.6745  167.358   1.3201  164.378   1.7983  170.841   1.9440  169.485   0.9271  172.784   0.9831 -3.299515 1.351318 
1 1 1    3   12    7 o  712.994   11.172  2922.80   91.159  2937.17  128.880  2908.41  128.956  713.063   15.793  709.527   15.881 3.536560 22.39671 
1 1 1    3   12    8 f  725.187   11.617  3025.95   96.418  2988.38  136.147  3063.75  136.566  718.640   16.554  727.721   16.398 -9.081238 23.30042 
1 1 1    3   12    9 o  376.363   5.3325  811.605   22.969  827.136   33.035  797.071   31.957  379.693   7.6022  372.742   7.4913 6.950195 10.67303 
1 1 1    3   12   10 f  236.120   2.7840  319.165   7.5232  340.537   12.959  308.302   9.2395  243.808   4.6445  232.040   3.4793 11.76768 5.803178 
1 1 1    3   12   11 o  272.733   4.7361  426.247   14.783  430.111   95.844  426.153   14.962  263.916   32.414  272.698   4.7941 -8.782074 32.76618 
1 1 1    3   12   12 o  253.308   6.7022  368.408   19.430  367.818   19.555  414.022  171.937  253.099   6.7510  231.702   63.124 21.39754 63.48435 
1 1 1    3   12   13 f  143.842   1.7192  118.427   2.8301  136.593   21.340  118.101   2.8554  153.014   12.290  143.643   1.7369 9.369980 12.41216 
1 1 1    3   12   14 o  122.291   2.4106   85.629   3.3737  126.950   24.850   84.853   3.4053  146.510   15.033  121.735   2.4442 24.77531 15.23083 
1 1 1    3   12   15 o   52.233   9.2878   16.242   5.3486 -13.5665   24.118   17.784   5.4852   45.399   20.754   54.758   9.0704 -9.359013 22.64987 
1 1 1    3   12   16 o  118.414   2.9195   80.348   3.9565   0.0000   0.0000   80.348   3.9565  ?   ?   118.414   2.9195 0.000000 2.919549 
1 1 1    3   12   17 o  138.128   2.6189  109.343   4.1400   24.590   20.668  112.886   4.2256   64.124   22.621  140.346   2.6308 -76.22176 22.77366 
1 1 1    3   12   18 o  ?   ?  -42.7591   7.8130 -24.0427   22.063 -45.4426   8.3544   37.694   18.036  ?   ?  0.000000 18.03559 
1 1 1    3   12   19 o  188.719   2.9485  204.657   6.3682  238.127   20.639  201.136   6.6949  200.092   9.0128  187.039   3.1276 13.05241 9.540083 
1 1 1    3   12   20 o  103.358   5.1016   62.205   6.0345   62.028   20.497   62.222   6.3144   91.338   20.149  103.146   5.3677 -11.80827 20.85194 
1 1 1    3   12   21 o   52.271   13.578   18.822   8.1958   22.723   22.052   18.197   8.8281   53.346   22.094   50.884   14.472 2.461308 26.41134 
1 1 1    3   12   22 o  ?   ?  -60.2987   9.3775   25.509   85.083 -61.3539   9.4350   52.419   26.639  ?   ?  0.000000 26.63917 
1 1 1    3   12   23 o   40.199   15.006   12.278   9.2722   46.072   97.745   11.971   9.3142   47.567   24.461   39.836   15.006 7.731010 28.69726 
1 1 1    3   13    0 o  282.085   4.9567  455.652   16.002  455.114   16.222  475.071   97.479  281.916   5.0278  282.863   30.600 -0.9469604 31.00982 
1 1 1    3   13    1 o   67.219   1.5161   25.857   1.1663   27.179   1.2329   14.607   3.5976   68.915   1.5632   50.084   6.4246 18.83076 6.612021 
1 1 1    3   13    2 o  329.196   4.4050  620.495   16.596  606.677   23.397  634.486   23.544  325.409   6.2825  332.790   6.1817 -7.380920 8.813813 
1 1 1    3   13    3 o  109.917   0.8307   69.136   1.0450   64.372   1.3801   75.536   1.5997  106.061   1.1370  114.890   1.2166 -8.829620 1.665204 
1 1 1    3   13    4 o   89.627   1.0972   45.969   1.1255   38.397   1.4841   56.217   1.7266   81.912   1.5832   99.113   1.5222 -17.20130 2.196232 
1 1 1    3   13    5 o  435.503   6.0860  1086.75   30.333  1074.15   42.649  1099.65   43.151  432.682   8.6127  437.789   8.6125 -5.106140 12.18007 
1 1 1    3   13    6 o  216.964   1.8288  269.401   4.5411  272.608   6.5829  266.489   6.2726  218.236   2.6357  215.775   2.5401 2.460907 3.660427 
1 1 1    3   13    7 o  457.383   6.9814  1199.59   36.544  1146.30   51.352  1254.27   52.017  446.611   10.047  467.235   9.7278 -20.62326 13.98458 
1 1 1    3   13    8 o  248.955   2.8636  354.800   8.1589  416.919   13.379  318.023   10.295  269.800   4.3331  235.662   3.8170 34.13774 5.774514 
1 1 1    3   13    9 o  229.062   3.4784  300.451   9.1186  342.917   79.045  299.879   9.1799  237.324   29.757  228.843   3.5051 8.481842 29.96280 
1 1 1    3   13   10 o  240.535   4.9575  331.613   13.647  332.073   13.759  303.582  107.452  240.698   4.9946  213.201   45.428 27.49718 45.70180 
1 1 1    3   13   11 o   42.793   10.523   10.986   5.1176   50.541   12.995   3.7259   5.5674   92.598   12.589   30.373   11.564 62.22543 17.09361 
1 1 1    3   13   12 o  342.304   6.9350  673.386   27.168   0.0000   0.0000  673.386   27.168  ?   ?   342.304   6.9350 0.000000 6.934966 
1 1 1    3   13   13 o  139.446   1.9855  111.317   3.1687   58.533   20.886  112.560   3.2058   97.656   19.372  140.222   1.9976 -42.56643 19.47434 
1 1 1    3   13   14 o  118.630   3.9978   80.697   5.4277   61.984   22.191   81.887   5.5977   99.932   20.100  119.496   4.0931 -19.56488 20.51240 
1 1 1    3   13   15 o  150.537   2.6280  129.821   4.5276  106.199   26.769  130.516   4.5938  131.658   18.258  150.938   2.6593 -19.27982 18.45021 
1 1 1    3   13   16 f   27.896   11.997  -0.2150   6.9121   10.864   54.142  -0.3985   6.9691   74.020   32.665   27.833   12.008 46.18699 34.80272 
1 1 1    3   13   17 o   50.224   22.364  -1.1358   25.945  -2.7566   26.160   96.011  202.533   49.697   22.269   97.591   48.346 -47.89401 53.22825 
1 1 1    3   13   18 o   76.297   6.7625   34.271   5.8438   20.939   20.915   35.400   6.0862   57.670   22.297   77.498   6.9354 -19.82823 23.35031 
1 1 1    3   13   19 o  138.809   2.8854  110.855   4.5838   9.3419   20.070  116.442   4.7083   47.435   20.422  142.262   2.8918 -94.82693 20.62561 
1 1 1    3   13   20 o   33.274   13.260   5.2971   7.5909 -30.1190   22.070   10.049   8.0841   33.034   16.289   39.564   14.127 -6.529667 21.56195 
1 1 1    3   13   21 o   19.257   9.5999 -18.9023   8.4991   12.697   23.071 -23.8641   9.1421   45.901   20.711   18.898   9.4975 27.00333 22.78455 
1 1 1    3   13   22 o   51.146   14.995   20.488   9.3461 -52.8421   83.626   21.416   9.4051   43.850   22.553   52.384   14.951 -8.534294 27.05850 
1 1 1    3   14    0 o  444.097   6.3049  1129.92   32.044  1160.90   45.490  1099.40   45.147  449.884   8.8352  437.784   9.0110 12.09982 12.61979 
1 1 1    3   14    1 o  528.817   7.9022  1603.37   47.825  1533.20   67.007  1676.23   68.280  516.578   11.334  540.193   11.045 -23.61456 15.82537 
1 1 1    3   14    2 o  374.831   5.1154  804.670   21.944  751.570   30.426  862.235   31.679  362.086   7.3422  387.848   7.1370 -25.76178 10.23937 
1 1 1    3   14    3 o  196.629   1.4605  221.256   3.2867  229.107   4.6327  213.300   4.6636  200.080   2.0232  193.053   2.1108 7.026489 2.923811 
1 1 1    3   14    4 o  244.275   2.5317  341.533   7.0776  353.279   10.039  329.928   9.9793  248.411   3.5313  240.058   3.6323 8.353394 5.065993 
1 1 1    3   14    5 o  248.430   2.8591  353.284   8.1289  327.046   11.020  384.609   12.040  238.985   4.0290  259.164   4.0594 -20.17845 5.719367 
1 1 1    3   14    6 o  354.534   5.0112  720.114   20.333  708.170   28.588  732.342   28.925  351.370   7.1093  357.320   7.0733 -5.950745 10.02860 
1 1 1    3   14    7 o   32.724   10.702   5.9193   4.6162   29.339   49.789   5.7162   4.6361   86.605   34.134   32.362   10.732 54.24333 35.78119 
1 1 1    3   14    8 o  323.830   4.3898  600.780   16.269  624.547   23.703  579.611   22.370  329.970   6.2768  317.894   6.1488 12.07681 8.786694 
1 1 1    3   14    9 o  474.055   7.3099  1290.77   39.659  1320.03   56.677  1262.71   55.514  478.500   10.350  467.990   10.365 10.51031 14.64736 
1 1 1    3   14   10 f  134.795   1.3242  103.986   2.0428  132.303   12.934  103.262   2.0687  151.717   7.4491  134.324   1.3457 17.39294 7.569714 
1 1 1    3   14   11 o  292.757   4.2190  491.248   14.136  476.809   23.239  499.728   17.809  287.995   7.0508  295.135   5.2726 -7.140411 8.804231 
1 1 1    3   14   12 o  133.576   2.4278  102.166   3.7114  164.298   16.042   98.652   3.8149  168.807   8.3037  131.255   2.5396 37.55208 8.683422 
1 1 1    3   14   13 o  199.102   3.1347  227.136   7.1428   0.0000   0.0000  227.136   7.1428  ?   ?   199.102   3.1347 0.000000 3.134690 
1 1 1    3   14   14 o  137.387   2.9798  108.170   4.6852  104.354   23.832  108.323   4.7785  131.320   16.201  137.480   3.0371 -6.159546 16.48335 
1 1 1    3   14   15 o  166.392   2.4253  158.641   4.6185  192.429   66.583  158.477   4.6296  157.914   37.416  166.306   2.4324 -8.391769 37.49467 
1 1 1    3   14   16 o  ?   ?  -116.3241   28.835 -118.1254   29.159 -36.6958  193.870  ?   ?    88.266   44.274 0.000000 44.27386 
1 1 1    3   14   17 o   49.126   10.719   15.048   5.8568 -40.5062   21.558   19.475   6.0857   32.070   15.867   56.390   9.7848 -24.31995 18.64122 
1 1 1    3   14   18 o   59.676   9.7540   22.075   6.4315 -49.1663   25.305   26.995   6.6498   33.104   16.512   66.481   8.9690 -33.37697 18.79102 
1 1 1    3   14   19 o   64.245   8.4724   25.403   6.0774   59.203   22.064   22.628   6.3220   83.381   22.570   60.046   9.5171 23.33490 24.49414 
1 1 1    3   14   20 o  103.725   5.5980   63.798   6.6207  145.324   25.429   57.869   6.8572  140.878   16.059   98.442   6.1168 42.43623 17.18436 
1 1 1    3   14   21 o   31.671   13.476   4.1953   8.5557   28.729   82.045   3.9256   8.6026   48.183   24.633   31.472   13.455 16.71105 28.06800 
1 1 1    3   15    0 o  300.034   3.7465  515.390   12.864  516.648   18.014  514.081   18.378  300.325   5.2410  299.571   5.3604 0.7537842 7.496816 
1 1 1    3   15    1 o   12.518   6.1589  -6.5585   3.0968 -17.2495   3.8793   12.226   5.1420  ?   ?    45.242   10.177 0.000000 10.17748 
1 1 1    3   15    2 o  193.249   1.2111  213.713   2.6786  205.237   3.2040  233.390   4.8818  189.376   1.4783  201.937   2.1123 -12.56169 2.578242 
1 1 1    3   15    3 o  233.015   2.2997  310.768   6.1326  302.545   8.4210  320.054   8.9486  229.886   3.2008  236.441   3.3070 -6.554932 4.602301 
1 1 1    3   15    4 o  213.120   2.0664  259.961   5.0402  278.967   7.4611  244.007   6.8356  220.750   2.9533  206.457   2.8930 14.29308 4.134190 
1 1 1    3   15    5 o  141.027   1.2126  113.817   1.9570  108.942   51.239  113.824   1.9585  131.587   33.836  141.031   1.2134 -9.444763 33.85728 
1 1 1    3   15    6 o   69.787   3.7403   27.971   2.9764   32.352   5.0244   25.603   3.6944   74.882   5.9109   66.666   4.8761 8.216064 7.662567 
1 1 1    3   15    7 o  112.929   4.7068   73.083   6.0832   73.165   6.1099   63.673   65.098  112.992   4.7248  107.838   39.858 5.153969 40.13659 
1 1 1    3   15    8 o  159.729   1.0578  146.006   1.9338  113.471   8.5516  147.759   1.9852  140.671   5.3118  160.685   1.0795 -20.01418 5.420411 
1 1 1    3   15    9 o  341.615   4.9558  669.187   19.375  693.716   28.916  649.201   26.101  347.403   7.2729  336.170   6.7843 11.23328 9.945982 
1 1 1    3   15   10 o   39.745   9.9235   9.4831   4.5000   37.146   13.168   5.8253   4.7883   78.417   15.222   32.656   10.910 45.76122 18.72779 
1 1 1    3   15   11 o   35.977   11.630   7.3147   5.4586 -41.9904   13.937   16.248   5.9325   23.219   11.677   52.079   10.318 -28.86032 15.58275 
1 1 1    3   15   12 o  218.254   3.3182  273.000   8.2883   0.0000   0.0000  273.000   8.2883  ?   ?   218.254   3.3182 0.000000 3.318212 
1 1 1    3   15   13 o  117.606   4.3253   79.411   5.8216  -4.3112   51.586   80.491   5.8590   69.551   31.211  118.403   4.3238 -48.85204 31.50921 
1 1 1    3   15   14 o  114.346   18.545   82.552   23.438   80.121   23.611  245.977  193.613  112.341   19.045  126.496   58.187 -14.15588 61.22449 
1 1 1    3   15   15 o  209.870   3.1859  252.907   7.6520   0.0000   0.0000  252.907   7.6520  ?   ?   209.870   3.1859 0.000000 3.185854 
1 1 1    3   15   16 o  154.040   2.3829  136.147   4.2008   0.0000   0.0000  136.147   4.2008  ?   ?   154.040   2.3829 0.000000 2.382881 
1 1 1    3   15   17 o   17.901   8.8771 -15.2280   6.8937 -50.4629   21.397 -11.1471   7.2820   29.202   14.656   20.433   9.9198 8.768871 17.69737 
1 1 1    3   15   18 o  126.802   3.3986   92.913   4.9320   81.801   21.314   93.541   5.0696  104.947   18.418  127.199   3.4825 -22.25266 18.74406 
1 1 1    3   15   19 o  129.001   3.8996   96.772   5.7572   90.735   27.696   97.044   5.8858   96.205   24.946  129.138   3.9825 -32.93265 25.26154 
1 1 1    3   16    0 o  182.314   0.8495  190.204   1.7725  188.231   1.8643  208.759   5.7172  181.365   0.8982  190.973   2.6158 -9.607651 2.765752 
1 1 1    3   16    1 o  288.794   3.5459  477.533   11.719  459.743   16.109  497.535   17.081  283.282   4.9689  294.689   5.0647 -11.40640 7.095147 
1 1 1    3   16    2 o  294.041   3.7534  495.100   12.631  489.610   17.602  500.928   18.136  292.306   5.2616  295.657   5.3598 -3.351501 7.510798 
1 1 1    3   16    3 o  183.678   1.8447  193.091   3.8778  196.235   64.884  193.080   3.8848  177.540   33.152  183.673   1.8481 -6.132645 33.20384 
1 1 1    3   16    4 o  116.376   1.5511   77.510   2.0659   74.322   3.0602   80.180   2.8003  113.947   2.3467  118.357   2.0674 -4.409767 3.127437 
1 1 1    3   16    5 o  221.613   3.5854  281.267   9.0934  281.063   9.1434  299.745   87.043  221.531   3.6064  217.651   36.217 3.880676 36.39603 
1 1 1    3   16    6 o  131.417   1.6874   98.846   2.5379  101.325   5.9943   98.305   2.8014  132.994   3.9383  131.054   1.8678 1.940369 4.358765 
1 1 1    3   16    7 o  183.464   2.2192  192.682   4.6596  203.253   8.6236  188.324   5.5375  188.345   4.0007  181.361   2.6679 6.983948 4.808676 
1 1 1    3   16    8 o  396.484   5.8621  902.373   26.600  887.021   37.961  917.183   37.284  392.432   8.4524  399.136   8.1620 -6.704041 11.74998 
1 1 1    3   16    9 o   89.736   3.0365   46.124   3.1184   42.467   10.791   46.457   3.2574   84.835   11.403   90.056   3.1606 -5.220192 11.83331 
1 1 1    3   16   10 o  148.249   1.9595  125.823   3.3245  127.014   12.802  125.737   3.4427  148.263   7.5699  148.196   2.0298 0.6698608E-01 7.837315 
1 1 1    3   16   11 o  201.574   2.7228  232.774   6.2813  237.684   16.499  231.941   6.7928  203.018   7.1010  201.193   2.9501 1.824158 7.689393 
1 1 1    3   16   12 o  216.801   3.5259  269.623   8.7483  261.390   79.867  269.723   8.8013  186.390   38.707  216.838   3.5466 -30.44835 38.86878 
1 1 1    3   16   13 o  158.225   12.884  150.485   23.127  150.183   23.299  170.673  190.479  157.997   13.001  112.187   53.488 45.81080 55.04573 
1 1 1    3   16   14 o  154.625   15.553  150.079   27.149  150.079   27.149   0.0000   0.0000  154.625   15.553  ?   ?  0.000000 15.55277 
1 1 1    3   16   15 o  103.748   5.1005   62.404   6.0561 -78.8636   27.587   69.557   6.2075   31.177   15.770  109.575   4.9501 -78.39709 16.52893 
1 1 1    3   16   16 f   45.011   12.816   13.277   6.9195   36.510   24.542   11.271   7.2121   65.806   24.443   41.784   13.353 24.02124 27.85236 
1 1 1    3   16   17 o  125.566   4.5483   91.839   6.5361   38.669   22.889   96.559   6.8200   64.519   23.669  128.711   4.6299 -64.19240 24.11789 
1 1 1    3   16   18 o   16.601   8.3717 -21.6063   7.4350   40.611   57.369 -22.6692   7.4982   55.006   26.951   16.432   8.3011 38.57409 28.20034 
1 1 1    3   17    0 o   84.998   1.4923   41.347   1.4517   39.896   1.5293   54.557   4.6152   83.493   1.6005   97.599   4.1319 -14.10536 4.431024 
1 1 1    3   17    1 o  288.104   4.8584  475.610   16.019  394.249   97.668  477.859   16.239  252.077   34.782  288.780   4.9135 -36.70367 35.12686 
1 1 1    3   17    2 o  227.658   2.4126  296.681   6.2859  309.271   8.6055  282.279   9.2038  232.406   3.2354  222.015   3.6223 10.39105 4.856868 
1 1 1    3   17    3 o  205.200   2.7369  241.066   6.4274  240.998   6.4501  250.609   76.648  205.171   2.7470  199.183   34.896 5.987274 35.00365 
1 1 1    3   17    4 o   73.777   4.3581   31.298   3.6634   32.692   5.3604   30.076   5.0182   75.218   6.2846   72.141   6.1364 3.077110 8.783600 
1 1 1    3   17    5 o  420.593   6.4004  1015.57   30.808  955.351   43.027  1078.92   44.133  407.217   9.2324  432.853   8.9089 -25.63602 12.82986 
1 1 1    3   17    6 o  290.944   3.9969  485.073   13.309  493.699   19.293  477.242   18.382  293.296   5.7477  288.392   5.5695 4.903656 8.003461 
1 1 1    3   17    7 o  147.797   2.5307  125.078   4.2805  145.809   8.4329  117.883   4.9682  159.454   4.6211  143.463   3.0259 15.99113 5.523629 
1 1 1    3   17    8 o  187.052   2.2450  200.333   4.8058  105.523   10.224  227.221   5.4448  135.447   6.5957  199.202   2.3883 -63.75444 7.014780 
1 1 1    3   17    9 o  204.037   2.5681  238.449   5.9967  207.220   13.337  246.362   6.7137  189.787   6.1403  207.374   2.8288 -17.58714 6.760616 
1 1 1    3   17   10 o  151.601   1.9503  131.603   3.3838  132.161   59.191  131.602   3.3893  133.610   37.290  151.600   1.9535 -17.98978 37.34099 
1 1 1    3   17   11 f   27.690   13.758 -39.0216   16.871 -40.1313   16.979   47.293  149.744   27.575   13.718  102.153   48.334 -74.57784 50.24313 
1 1 1    3   17   12 o   20.355   9.8570 -11.1741   7.0729 -47.8873   20.982  -6.4676   7.5125   30.530   15.197   23.974   11.177 6.555962 18.86497 
1 1 1    3   17   13 o  214.456   3.4274  264.449   8.4121  271.195   26.083  263.666   8.8870  212.448   10.763  214.076   3.6273 -1.627991 11.35782 
1 1 1    3   17   14 o  157.776   2.9032  143.103   5.2422  135.120   25.739  143.448   5.3544  143.494   15.943  157.952   2.9620 -14.45752 16.21562 
1 1 1    3   17   15 f   85.073   7.0835   43.147   6.8339   16.735   27.846   44.840   7.0495   53.841   23.604   86.693   7.1696 -32.85145 24.66879 
1 1 1    3   17   16 o   44.282   12.947   13.309   6.9760   24.038   27.999   12.599   7.2032   54.338   23.749   43.076   13.287 11.26253 27.21346 
1 1 1    3   17   17 o   88.493   6.7330   47.269   6.7678   93.446   66.987   46.792   6.8026   61.132   29.771   87.993   6.8080 -26.86130 30.53975 
1 1 1    3   18    0 o  237.799   3.6760  323.879   10.004  324.208   10.077  301.311   83.423  237.919   3.7009  218.913   34.435 19.00603 34.63339 
1 1 1    3   18    1 o  159.946   1.2672  146.407   2.3197  145.623   2.5474  150.215   5.6127  159.515   1.3954  161.969   3.0279 -2.454056 3.333988 
1 1 1    3   18    2 o  291.488   3.8565  486.747   12.865  469.039   17.818  506.032   18.595  285.975   5.4443  297.035   5.4700 -11.06033 7.717576 
1 1 1    3   18    3 o  156.836   1.3750  140.775   2.4680  215.420   4.9357  115.890   2.8498  193.986   2.2232  142.293   1.7500 51.69241 2.829336 
1 1 1    3   18    4 o   94.136   2.9530   50.749   3.1814   51.871   5.2505   50.099   3.9992   94.982   4.8463   93.508   3.7370 1.474564 6.119776 
1 1 1    3   18    5 o  100.457   3.6075   57.825   4.1474   60.798   6.1644   55.367   5.6060  102.795   5.2574   98.109   5.0095 4.685272 7.261963 
1 1 1    3   18    6 o  247.269   3.2406  350.314   9.1706  363.688   13.983  340.220   12.148  251.747   4.8534  243.556   4.3582 8.190979 6.522994 
1 1 1    3   18    7 f   93.285   4.3629   49.931   4.6579   53.493   9.7378   48.874   5.3040   95.729   8.9937   92.114   5.0506 3.615257 10.31479 
1 1 1    3   18    8 o  133.289   7.2287  102.878   10.986  102.878   10.986   0.0000   0.0000  133.289   7.2287  ?   ?  0.000000 7.228719 
1 1 1    3   18    9 o  101.487   3.4055   59.086   3.9553  246.686   14.493   43.988   4.1114  206.782   6.1240   87.515   4.1049 119.2667 7.372504 
1 1 1    3   18   10 o   65.363   7.1204   25.073   5.2403 -11.5824   16.235   29.336   5.5366   35.603   16.543   70.804   6.9211 -35.20162 17.93199 
1 1 1    3   18   11 o   50.573   11.272   15.856   6.3576   11.486   19.593   16.371   6.7212   51.607   21.039   51.285   11.709 0.3222084 24.07750 
1 1 1    3   18   12 o   81.283   6.6541   38.833   6.1357   21.409   21.816   40.329   6.3937   58.268   22.704   82.793   6.8081 -24.52508 23.70236 
1 1 1    3   18   13 o  106.341   4.6625   65.553   5.6743   34.313   23.802   67.436   5.8428   65.704   24.132  107.835   4.7343 -42.13171 24.59183 
1 1 1    3   18   14 o   96.717   5.2577   54.795   5.7978   11.989   27.055   56.855   5.9357   50.799   22.713   98.512   5.2841 -47.71327 23.31965 
1 1 1    3   18   15 o   72.077   9.2869   32.491   7.4825   23.262   51.253   32.692   7.5635   55.281   26.713   72.251   9.3676 -16.96966 28.30804 
1 1 1    3   19    0 o  142.917   1.7340  116.911   2.8361  122.573   3.4429  104.960   5.0023  146.328   2.0559  135.368   3.2289 10.96022 3.827855 
1 1 1    3   19    1 o  230.403   2.4316  303.948   6.4117  300.084   8.1742  310.125   10.337  228.891   3.1205  232.627   3.8826 -3.736252 4.981153 
1 1 1    3   19    2 o  155.575   1.4294  138.531   2.5450  146.466   4.1281  133.665   3.2323  159.943   2.2552  152.808   1.8483 7.135635 2.915819 
1 1 1    3   19    3 o  311.719   4.1469  557.168   14.794  539.389   20.750  575.547   21.098  306.380   5.9179  316.504   5.8244 -10.12302 8.303339 
1 1 1    3   19    4 o  234.820   2.9200  315.894   7.8472  305.988   10.914  326.497   11.291  230.975   4.1287  238.590   4.1351 -7.614380 5.843365 
1 1 1    3   19    5 f  103.662   3.8357   61.634   4.5506   42.713   7.4462   72.912   5.7491   85.666   7.6764  112.703   4.4572 -27.03753 8.876612 
1 1 1    3   19    6 o  181.510   2.4751  188.740   5.1414  145.450   9.7270  205.524   6.0567  159.007   5.3452  189.378   2.7945 -30.37184 6.031652 
1 1 1    3   19    7 o  323.830   6.7092  606.167   24.865  692.478  145.312  603.563   25.237  287.360   45.717  323.077   6.8255 -35.71707 46.22331 
1 1 1    3   19    8 o   70.467   16.356   31.594   12.936   30.422   13.016  126.082  116.841   69.027   16.666  108.272   47.873 -39.24551 50.69123 
1 1 1    3   19    9 o  149.017   40.856  208.842   71.759  208.842   71.759   0.0000   0.0000  149.017   40.856  ?   ?  0.000000 40.85596 
1 1 1    3   19   10 o  116.390   3.0493   77.829   4.0617   16.799   16.085   81.985   4.1978   52.903   19.761  119.454   3.0706 -66.55069 19.99814 
1 1 1    3   19   11 o  149.763   3.0103  128.968   5.1595   78.976   22.182  131.827   5.3050  107.002   18.800  151.402   3.0616 -44.39980 19.04729 
1 1 1    3   19   12 o  121.834   4.3388   85.999   6.0498 -84.7926   23.848   97.746   6.2544   26.642   13.591  129.938   4.2058 -103.2958 14.22719 
1 1 1    3   19   13 o  114.399   5.6167   76.795   7.3536 -151.4208   27.708   94.088   7.6271  ?   ?   126.822   5.2549 0.000000 5.254927 
1 1 1    3   19   14 o   53.031   12.605   19.158   7.5377   36.295   57.795   18.861   7.6026   56.704   27.623   52.499   12.775 4.204521 30.43422 
1 1 1    3   20    0 o  155.396   1.6010  138.233   2.8472  123.181   3.3199  180.092   5.5364  146.677   1.9777  177.307   2.7284 -30.62967 3.369772 
1 1 1    3   20    1 o  131.731   2.0188   99.363   3.0436  104.297   4.1925   93.866   4.4254  134.927   2.7151  127.984   3.0213 6.942795 4.062027 
1 1 1    3   20    2 o   83.067   3.8359   39.584   3.6467   44.548   5.1281   34.506   5.1868   87.888   5.1206   77.200   5.9156 10.68768 7.823974 
1 1 1    3   20    3 o  189.690   1.9672  206.054   4.2705  175.074   5.7165  245.180   6.4243  174.778   2.8579  206.848   2.7138 -32.07033 3.941056 
1 1 1    3   20    4 o  187.027   2.2746  200.385   4.8686  193.441   7.4144  205.647   6.4553  183.613   3.5284  189.391   2.9783 -5.778000 4.617307 
1 1 1    3   20    5 o   40.878   13.032   9.8614   6.8726   29.339   56.602   9.5700   6.9238   79.675   34.299   40.448   13.100 39.22671 36.71536 
1 1 1    3   20    6 o  109.614   7.1816   70.091   8.9594   69.989   8.9987   81.674   95.943  109.523   7.2197   96.899   43.086 12.62399 43.68688 
1 1 1    3   20    7 o  117.447   3.0806   79.195   4.1407  110.975   11.221   74.185   4.4551  137.854   7.1366  113.626   3.4260 24.22752 7.916326 
1 1 1    3   20    8 o  146.537   8.3952  126.901   14.020  126.901   14.020   0.0000   0.0000  146.537   8.3952  ?   ?  0.000000 8.395194 
1 1 1    3   20    9 o  120.515   3.5562   83.642   4.9049  -0.2279   14.749   94.072   5.2009   38.450   17.004  127.808   3.5557 -89.35860 17.37215 
1 1 1    3   20   10 o   99.129   39.543  148.631   67.571  148.631   67.571   0.0000   0.0000   99.129   39.543  ?   ?  0.000000 39.54338 
1 1 1    3   20   11 o  100.693   5.3281   59.367   6.1181  159.601   25.861   53.424   6.2969  154.825   14.774   95.305   5.8008 59.52024 15.87228 
1 1 1    3   20   12 o  118.074   4.3772   81.093   5.9149   73.333   60.362   81.168   5.9435   66.702   31.287  118.121   4.3966 -51.41863 31.59423 
1 1 1    3   21    0 o  271.251   3.3166  422.062   10.296  426.581   14.063  416.841   15.115  272.416   4.5106  269.176   4.9066 3.239746 6.664898 
1 1 1    3   21    1 o  198.631   2.2952  226.054   5.2175  219.647   6.6886  236.011   8.3387  195.710   2.9862  202.773   3.5933 -7.062210 4.672170 
1 1 1    3   21    2 o  167.736   1.7348  161.126   3.3302  158.577   4.7901  163.510   4.6330  166.332   2.5163  168.912   2.3966 -2.580215 3.475026 
1 1 1    3   21    3 o   84.414   6.6434   41.545   6.3662 -37.9631   53.413   42.691   6.4119   58.824   28.123   85.588   6.5969 -26.76335 28.88656 
1 1 1    3   21    4 o   77.923   8.7691   36.031   7.6843   35.402   7.7264   93.276   73.689   77.187   8.9102   98.421   40.539 -21.23426 41.50670 
1 1 1    3   21    5 o   61.672   7.7837   22.582   5.3714   18.575   9.2931   24.592   6.5824   53.908   14.671   63.943   9.2647 -10.03520 17.35135 
1 1 1    3   21    6 o   56.974   9.8004   19.817   6.1598   29.491   10.934   15.319   7.4554   67.706   14.545   49.091   13.047 18.61529 19.53897 
1 1 1    3   21    7 o  129.904   2.6844   96.910   3.9908  113.744   12.027   94.827   4.2305  138.819   7.5989  128.466   2.8775 10.35234 8.125461 
1 1 1    3   21    8 f   79.149   6.1607   36.839   5.5366   46.919   15.241   35.306   5.9426   83.238   16.581   77.254   6.7904 5.984451 17.91756 
1 1 1    3   21    9 o   19.842   9.6642 -11.4153   7.0654 -18.8142   19.060 -10.2366   7.6074   34.178   16.459   21.505   10.367 12.67334 19.45172 
1 1 1    3   21   10 o  ?   ?  -62.8754   8.0132   22.627   55.572 -64.6909   8.0978   58.837   28.276  ?   ?  0.000000 28.27615 
1 1 1    3   21   11 o   51.264   25.441  -6.7143   57.037  -6.7143   57.037   0.0000   0.0000   51.264   25.441  ?   ?  0.000000 25.44107 
1 1 1    3   22    0 o  133.417   2.3932  102.035   3.6541  113.144   4.6682   84.458   5.8718  140.436   2.9045  121.160   4.2346 19.27572 5.135001 
1 1 1    3   22    1 o  176.665   3.1561  179.177   6.3812  153.906   80.383  179.337   6.4014  118.982   44.228  176.742   3.1647 -57.75961 44.34094 
1 1 1    3   22    2 o  122.276   4.1592   86.086   5.8203   85.499   5.8390  177.172   72.684  121.853   4.1870  130.846   42.452 -8.993484 42.65790 
1 1 1    3   22    3 o  133.091   2.7879  101.672   4.2465  102.474   8.5394  101.408   4.8946  132.996   5.6104  132.851   3.2192 0.1450653 6.468394 
1 1 1    3   22    4 o   96.059   4.6564   53.305   5.1190   38.379   10.261   58.251   5.9067   78.845   11.728  100.178   5.1695 -21.33312 12.81685 
1 1 1    3   22    5 o   60.062   9.5568   22.026   6.3490   22.189   10.806   21.940   7.8461   57.746   15.864   58.945   12.038 -1.198181 19.91401 
1 1 1    3   22    6 o   31.997   12.438   4.6106   6.5356   11.029   13.113   2.4889   7.5388   45.019   17.585   30.960   12.878 14.05894 21.79600 
1 1 1    3   22    7 o  125.570   3.2193   90.826   4.6265   53.248   14.745   94.929   4.8725   89.594   14.904  128.349   3.3171 -38.75471 15.26884 
1 1 1    3   22    8 o   27.073   11.501   1.2329   6.2118 -32.6185   17.546   6.0835   6.6420   28.472   14.127   33.628   12.671 -5.155809 18.97691 
1 1 1    3   22    9 o   87.610   5.8389   45.398   5.8209   57.085   65.003   45.304   5.8444   62.746   30.262   87.504   5.8700 -24.75819 30.82566 
1 1 1    3   23    0 o  142.779   2.9394  117.035   4.8031  117.027   4.8143  118.825   70.617  142.773   2.9464  104.207   40.779 38.56545 40.88559 
1 1 1    3   23    1 o  114.541   3.3235   75.416   4.3567   71.831   5.5375   81.240   7.0584  111.608   4.3353  118.492   5.2050 -6.883858 6.773950 
1 1 1    3   23    2 o  186.618   2.5488  199.871   5.4436  203.806   8.6116  197.253   7.0251  188.043   4.0015  185.204   3.3144 2.838760 5.195923 
1 1 1    3   23    3 o   34.758   11.430   7.1947   5.2626 -24.4230   9.7798   20.081   6.2436   20.422   10.199   57.147   9.9054 -36.72559 14.21741 
1 1 1    3   23    4 o   70.412   6.4104   29.245   5.1091   26.729   10.573   30.011   5.8357   63.481   14.822   71.034   7.2813 -7.553524 16.51387 
1 1 1    3   23    5 o   76.489   6.5229   34.607   5.6554 -19.1873   12.441   48.619   6.3494   26.054   12.719   90.906   6.1390 -64.85219 14.12326 
1 1 1    3   23    6 o  111.190   4.5910   71.822   5.8421   30.679   16.187   77.984   6.2643   63.162   19.986  115.809   4.7264 -52.64766 20.53714 
1 1 1    3   23    7 o   73.148   9.8736   33.535   8.0545  -0.4701   68.911   34.006   8.1100   55.727   27.708   73.672   9.8667 -17.94490 29.41218 
1 1 1    4  -20    0 o  ?   ?  -104.0113   26.006 -124.4190   27.615   55.964   77.316  ?   ?    57.541   28.728 0.000000 28.72766 
1 1 1    4  -20    1 o   39.759   19.023 -10.9249   24.535 -14.0223   26.138   12.020   71.141   39.920   19.237   55.795   27.808 -15.87537 33.81343 
1 1 1    4  -20    2 o  122.050   16.353  104.135   22.268  115.891   23.422  -6.3535   71.804  128.961   16.229   56.161   27.982 72.80045 32.34773 
1 1 1    4  -20    3 o  131.951   13.095  112.659   19.513  119.152   20.120   9.8693   80.050  135.692   13.120   60.964   30.235 74.72746 32.95938 
1 1 1    4  -20    4 o  138.158   10.752  118.095   16.866  122.246   17.229   22.626   82.620  140.535   10.795   64.787   31.863 75.74808 33.64213 
1 1 1    4  -20    5 o   45.158   17.872   11.145   13.701   10.412   13.913   34.633   78.758   44.665   17.900   68.177   32.986 -23.51266 37.52942 
1 1 1    4  -20    6 o  ?   ?  -62.4933   11.498 -65.9748   11.648   69.518   71.728  ?   ?    76.528   35.281 0.000000 35.28079 
1 1 1    4  -20    7 o   47.919   14.761   14.932   8.8930   15.335   8.9721  -7.6533   67.122   48.490   14.808   62.723   30.372 -14.23341 33.78970 
1 1 1    4  -19    0 f   32.523   16.000 -29.5374   20.885 -31.9129   21.830  -3.8754   71.749   32.845   16.197   57.143   28.389 -24.29880 32.68421 
1 1 1    4  -19    1 o  118.065   16.884   96.169   22.164  101.321   23.205   42.588   74.828  120.739   17.287   66.122   32.030 54.61694 36.39711 
1 1 1    4  -19    2 o   44.683   20.436  -1.6210   23.419  -0.5091   23.732 -43.0024  144.779   45.369   20.681   65.867   33.592 -20.49791 39.44753 
1 1 1    4  -19    3 o   72.466   22.654   40.393   20.860   46.033   21.888 -15.4828   68.890   77.041   23.040   61.021   29.820 16.01946 37.68419 
1 1 1    4  -19    4 f   58.552   21.447   23.504   18.782   25.803   19.570  -3.3492   66.875   60.574   21.937   63.940   30.802 -3.366249 37.81472 
1 1 1    4  -19    5 o   84.187   16.443   46.811   15.274   47.983   15.539   13.298   83.075   85.200   16.532   71.105   34.272 14.09473 38.05158 
1 1 1    4  -19    6 o   32.951   15.179  -7.1119   13.240  -6.7474   13.523 -15.5574   65.092   33.535   15.408   63.664   30.598 -30.12879 34.25809 
1 1 1    4  -19    7 o   77.306   36.438   32.933   83.647   0.0000   0.0000   32.933   83.647  ?   ?    77.306   36.438 0.000000 36.43831 
1 1 1    4  -19    8 o  118.017   4.3899   80.311   5.9293   80.835   5.9613   31.957   57.275  118.399   4.3994   74.123   33.101 44.27665 33.39212 
1 1 1    4  -19   11 o   72.186   29.565   33.743   38.920   0.0000   0.0000   33.743   38.920  ?   ?    72.186   29.565 0.000000 29.56542 
1 1 1    4  -18    0 o  ?   ?  -106.9567   17.041 -114.6884   17.554   19.618   71.025  ?   ?    66.151   31.835 0.000000 31.83507 
1 1 1    4  -18    1 o   26.549   13.378 -52.3598   18.801 -52.9434   18.962 -18.4202  144.599   26.627   13.420   72.019   36.390 -45.39143 38.78621 
1 1 1    4  -18    2 o   36.406   16.863  -8.8334   16.674  -9.7203   17.207   4.8120   67.498   36.633   17.024   67.260   32.005 -30.62704 36.25162 
1 1 1    4  -18    3 o   66.069   21.335   30.430   18.375   29.451   19.124   42.199   66.312   65.086   21.803   77.033   34.902 -11.94724 41.15287 
1 1 1    4  -18    4 o  102.323   15.917   66.902   18.034   71.451   18.796   14.174   63.986  105.717   16.039   71.252   33.014 34.46493 36.70380 
1 1 1    4  -18    5 o   56.569   13.212   20.182   8.3989   19.084   8.4788   77.649   61.341   54.898   13.572   91.492   37.254 -36.59334 39.64902 
1 1 1    4  -18    6 o   22.139   11.039 -27.7982   11.265 -27.8967   11.424 -24.3323   67.775   22.366   11.146   66.319   31.699 -43.95287 33.60133 
1 1 1    4  -18    7 o   43.013   16.615   8.6670   11.605   9.2187   11.855  -4.0219   56.854   43.788   16.825   66.858   31.028 -23.06959 35.29634 
1 1 1    4  -18    8 o  121.406   4.1497   84.806   5.7657   85.431   5.7951   23.579   57.376  121.851   4.1556   74.994   33.334 46.85723 33.59205 
1 1 1    4  -18    9 o   90.884   4.2583   47.530   4.4292   47.251   4.4477   80.733   48.514   90.613   4.2889   98.803   34.674 -8.189987 34.93847 
1 1 1    4  -18   10 o   84.255   3.6917   40.788   3.5598   40.922   3.5759   26.042   37.472   84.392   3.7024   70.030   28.884 14.36252 29.12056 
1 1 1    4  -18   11 o   18.892   9.3059 -14.7868   7.1406 -15.7720   7.3304   3.5088   31.589   18.900   9.3325   56.865   25.030 -37.96516 26.71299 
1 1 1    4  -18   12 o   67.868   27.873   23.419   34.710   0.0000   0.0000   23.419   34.710  ?   ?    67.868   27.873 0.000000 27.87310 
1 1 1    4  -17    0 o   49.534   19.202   12.874   15.544   12.245   15.663   53.732  126.260   49.082   19.206   84.868   41.226 -35.78579 45.48016 
1 1 1    4  -17    1 o   36.922   15.642   2.1873   11.441   1.1896   11.586   41.322   72.559   36.333   15.576   81.607   36.784 -45.27415 39.94567 
1 1 1    4  -17    2 o   53.966   17.095   18.268   11.841   18.894   12.028  -1.3443   67.329   54.760   17.216   72.074   33.555 -17.31439 37.71375 
1 1 1    4  -17    3 o   41.468   16.112   7.5158   10.963   8.9272   11.165 -30.5439   57.978   43.117   16.385   62.888   29.848 -19.77075 34.04977 
1 1 1    4  -17    4 o   57.206   17.250   20.593   12.231   22.440   12.506 -20.1392   58.734   59.475   17.320   66.099   30.959 -6.623524 35.47403 
1 1 1    4  -17    5 o   24.029   12.103 -46.0328   15.293 -50.7126   15.691   42.553   68.270   23.684   11.970   86.835   37.524 -63.15076 39.38660 
1 1 1    4  -17    6 o   61.244   15.537   23.577   10.907   22.729   11.134   43.793   54.345   60.089   15.931   84.715   34.844 -24.62601 38.31356 
1 1 1    4  -17    7 o   98.093   8.7344   56.492   9.7030   57.249   9.8225   25.968   62.380   98.739   8.7841   80.955   35.414 17.78375 36.48681 
1 1 1    4  -17    8 o  146.969   4.4756  124.193   7.5279  126.143   7.5958   16.562   56.438  148.117   4.4810   75.986   33.451 72.13042 33.74973 
1 1 1    4  -17    9 o   72.597   6.1779   30.647   5.0840   30.755   5.1107   20.453   49.822   72.721   6.2000   74.668   32.161 -1.947258 32.75325 
1 1 1    4  -17   10 o   72.014   7.2684   30.346   5.9084   30.668   5.9707   15.177   40.989   72.390   7.3070   68.548   29.340 3.841736 30.23626 
1 1 1    4  -17   11 o  138.385   0.9738  109.608   1.5423  109.617   1.5433  102.209   44.251  138.390   0.9744  117.454   32.034 20.93633 32.04890 
1 1 1    4  -17   13 o   47.673   3.2381   13.098   1.7562   13.084   1.7606   15.950   24.977   47.646   3.2481   59.739   23.968 -12.09327 24.18736 
1 1 1    4  -16    0 o  107.715   40.682   97.716   68.561   0.0000   0.0000   97.716   68.561  ?   ?   107.715   40.682 0.000000 40.68155 
1 1 1    4  -16    1 f   31.652   14.132  -3.5098   10.434  -3.4801   10.591  -4.4944   60.928   31.934   14.249   72.891   33.192 -40.95676 36.12145 
1 1 1    4  -16    2 o  ?   ?  -53.3455   10.688 -55.9640   10.902   11.574   54.281  ?   ?    75.355   32.998 0.000000 32.99762 
1 1 1    4  -16    3 f  200.891   4.7539  231.876   10.930  234.491   11.056  119.205   72.571  202.016   4.7820  122.899   42.449 79.11665 42.71780 
1 1 1    4  -16    4 o   46.686   17.916   9.5548   13.431   8.1592   13.745   39.050   63.189   45.737   17.964   89.722   37.299 -43.98510 41.39920 
1 1 1    4  -16    5 o  192.120   4.7585  211.988   10.463  213.605   10.582  141.516   69.851  192.846   4.7947  136.295   41.250 56.55089 41.52735 
1 1 1    4  -16    6 o   31.666   14.197  -4.2939   10.647  -6.1946   10.853   44.403   54.935   30.794   14.017   89.842   35.713 -59.04851 38.36515 
1 1 1    4  -16    7 o   86.217   9.8259   43.722   9.5221   44.194   9.6846   30.021   52.197   86.659   9.9451   82.818   34.116 3.840790 35.53636 
1 1 1    4  -16    8 o  139.409   5.2088  111.704   8.3106  110.887   8.3726  166.280   68.419  138.891   5.2673  149.713   39.397 -10.82166 39.74791 
1 1 1    4  -16    9 o   99.462   9.0917   57.856   10.235   55.937   10.391  120.275   59.258   97.711   9.4082  127.623   37.852 -29.91225 39.00333 
1 1 1    4  -16   10 f   91.939   3.2899   48.461   3.4616   48.330   3.4675   87.195   59.558   91.813   3.3000  109.304   38.415 -17.49007 38.55695 
1 1 1    4  -16   11 o   43.964   7.2973   11.459   3.5429   11.640   3.5701  -0.3038   28.728   44.319   7.2924   54.914   24.027 -10.59468 25.10941 
1 1 1    4  -16   12 o   92.183   1.0432   48.637   1.1006   48.659   1.1015   35.549   26.492   92.205   1.0439   75.174   25.660 17.03022 25.68097 
1 1 1    4  -16   13 o  100.370   24.215   66.699   27.496   0.0000   0.0000   66.699   27.496  ?   ?   100.370   24.215 0.000000 24.21535 
1 1 1    4  -16   14 o   57.239   7.9465   19.344   5.0651   19.344   5.0651   0.0000   0.0000   57.239   7.9465  ?   ?  0.000000 7.946492 
1 1 1    4  -15    0 o  116.586   11.422   80.078   15.045   79.815   15.117  107.300  153.844  116.369   11.502  123.737   54.811 -7.367897 56.00511 
1 1 1    4  -15    1 o  172.689   7.1594  171.871   14.149  169.704   14.246  330.271  121.789  171.580   7.2548  200.888   52.419 -29.30815 52.91869 
1 1 1    4  -15    2 o  150.917   8.7269  132.023   15.009  133.626   15.151   48.098  109.615  151.827   8.7569  109.110   47.348 42.71730 48.15062 
1 1 1    4  -15    3 o  247.179   6.0665  351.134   17.161  351.405   17.271  330.099  152.200  247.268   6.1033  193.639   61.285 53.62842 61.58865 
1 1 1    4  -15    4 o  102.168   10.517   61.077   12.122   60.987   12.230   66.080   91.253  102.068   10.625  111.524   45.427 -9.455406 46.65351 
1 1 1    4  -15    5 o   63.569   17.355   24.641   12.981   23.226   13.111   94.529   92.159   61.881   17.650  121.818   46.886 -59.93723 50.09800 
1 1 1    4  -15    6 o   90.959   10.553   48.508   10.781   48.354   10.888   56.178   77.019   90.787   10.684  105.146   42.123 -14.35854 43.45675 
1 1 1    4  -15    7 o   20.495   10.262 -28.4541   10.191 -29.1551   10.343  -5.0742   59.733   20.572   10.306   77.154   34.166 -56.58122 35.68668 
1 1 1    4  -15    8 o  153.142   4.7285  134.521   8.2873  135.990   8.3610   52.252   62.556  153.975   4.7447   98.973   38.478 55.00217 38.76949 
1 1 1    4  -15    9 o  157.511   5.5449  142.456   9.9954  142.704   10.042  115.954  103.893  157.646   5.5660  129.711   49.817 27.93427 50.12660 
1 1 1    4  -15   10 o   64.399   6.4339   24.083   4.6784   24.021   4.7006   30.686   48.225   64.308   6.4749   83.269   33.341 -18.96078 33.96403 
1 1 1    4  -15   11 o  100.179   1.2340   57.439   1.4148   57.399   1.4159   83.154   35.615  100.144   1.2354  112.927   27.755 -12.78358 27.78206 
1 1 1    4  -15   12 o   83.012   1.0149   39.438   0.9642   39.465   0.9650   22.567   24.188   83.040   1.0154   65.569   24.283 17.47124 24.30465 
1 1 1    4  -15   13 o   77.953   5.1819   35.072   4.5967   35.369   4.6334   16.569   36.592   78.281   5.2014   69.145   28.534 9.136650 29.00391 
1 1 1    4  -15   14 o   58.431   1.0182   19.540   0.6809   19.528   0.6814   27.444   17.476   58.413   1.0193   66.582   20.722 -8.168583 20.74730 
1 1 1    4  -14    0 o  183.152   8.4691  193.535   17.752  195.909   17.885   35.843  145.746  184.270   8.4809  116.926   52.467 67.34414 53.14783 
1 1 1    4  -14    1 o  124.152   12.601   90.531   17.656   90.654   17.789   82.355  144.703  124.215   12.692  127.904   54.947 -3.689102 56.39331 
1 1 1    4  -14    2 o  151.673   11.004  133.836   18.971  130.601   19.144  309.686  141.140  149.763   11.252  197.601   58.370 -47.83855 59.44416 
1 1 1    4  -14    3 o  114.696   48.773   47.393  111.937   0.0000   0.0000   47.393  111.937  ?   ?   114.696   48.773 0.000000 48.77299 
1 1 1    4  -14    4 o   75.741   18.002   35.017   15.375   35.729   15.566   6.4966   98.472   76.502   18.067  100.488   44.212 -23.98553 47.76151 
1 1 1    4  -14    5 o  122.844   8.9919   87.363   12.554   90.076   12.684 -43.2805   88.004  124.755   8.9428   84.887   39.115 39.86717 40.12389 
1 1 1    4  -14    6 o  237.296   5.2862  322.908   14.356  322.908   14.356   0.0000   0.0000  237.296   5.2862  ?   ?  0.000000 5.286240 
1 1 1    4  -14    7 o  148.086   6.0492  125.831   10.252  126.301   10.328   94.345   84.485  148.360   6.0830  124.532   45.506 23.82790 45.91039 
1 1 1    4  -14    8 o  371.574   7.1793  793.109   30.530  805.766   31.041  417.920  168.998  374.514   7.2421  233.991   62.083 140.5237 62.50444 
1 1 1    4  -14    9 o  243.272   3.6828  339.004   10.253  338.680   10.330  360.683   84.462  243.154   3.7121  240.537   31.434 2.617142 31.65214 
1 1 1    4  -14   10 o  382.751   5.3678  840.256   23.513  842.169   23.960  790.373  122.348  383.170   5.4638  357.718   30.167 25.45200 30.65770 
1 1 1    4  -14   11 o  129.963   0.9715   96.660   1.4450   96.619   1.4458  133.921   43.665  129.936   0.9723  146.376   27.062 -16.44019 27.07976 
1 1 1    4  -14   13 o  206.192   1.1785  243.321   2.7811  243.321   2.7811   0.0000   0.0000  206.192   1.1785  ?   ?  0.000000 1.178540 
1 1 1    4  -14   14 f  133.237   0.5710  101.586   0.8706  101.616   0.8710   69.659   28.602  133.256   0.5711  104.450   24.372 28.80647 24.37914 
1 1 1    4  -13    0 o  143.928   6.8001  119.035   11.201  119.528   11.259   71.255  110.818  144.223   6.8211  120.453   49.676 23.77072 50.14170 
1 1 1    4  -13    1 o  164.647   5.7124  155.543   10.764  156.087   10.812   94.525  114.530  164.934   5.7278  129.237   51.504 35.69684 51.82191 
1 1 1    4  -13    2 o  146.362   51.377  145.226  106.510   0.0000   0.0000  145.226  106.510  ?   ?   146.362   51.377 0.000000 51.37656 
1 1 1    4  -13    3 o  148.285   6.0753  126.155   10.310  125.294   10.363  210.652  102.656  147.775   6.1273  174.118   49.290 -26.34258 49.66928 
1 1 1    4  -13    4 o   97.615   8.3983   55.183   9.2910   54.874   9.3393   84.805   91.390   97.329   8.4689  123.368   46.878 -26.03860 47.63724 
1 1 1    4  -13    5 f  154.759   5.0849  137.277   9.0062  136.663   9.0420  214.287  101.263  154.411   5.1167  177.331   48.499 -22.91997 48.76786 
1 1 1    4  -13    6 o   83.865   8.3810   40.819   7.9363   40.096   7.9751  114.735   80.648   83.095   8.5060  134.359   44.772 -51.26384 45.57313 
1 1 1    4  -13    7 o  214.762   13.586  267.889   33.220  270.916   33.489   82.295  262.254  215.970   13.619  160.840   71.389 55.12996 72.67693 
1 1 1    4  -13    8 f   61.945   8.6360   22.475   5.9558   21.895   5.9827   86.597   62.903   61.096   8.8109  118.908   39.537 -57.81164 40.50698 
1 1 1    4  -13   10 o  174.878   2.1987  175.051   4.4004  175.031   4.4110  179.379   63.611  174.867   2.2041  168.600   34.137 6.266937 34.20851 
1 1 1    4  -13   11 o  181.560   1.1675  188.646   2.4259  188.767   2.4287  136.776   50.274  181.619   1.1685  147.792   30.725 33.82623 30.74724 
1 1 1    4  -13   12 o  215.638   1.7202  266.140   4.2452  266.334   4.2570  231.428   56.922  215.717   1.7244  194.992   26.168 20.72418 26.22428 
1 1 1    4  -13   13 o  146.039   22.061  129.284   35.722   0.0000   0.0000  129.284   35.722  ?   ?   146.039   22.061 0.000000 22.06106 
1 1 1    4  -13   14 o  111.732   21.048   76.585   25.928   0.0000   0.0000   76.585   25.928  ?   ?   111.732   21.048 0.000000 21.04838 
1 1 1    4  -12    0 o  192.007   4.4369  211.268   9.7498  211.342   9.7977  203.703   98.693  192.040   4.4580  171.280   48.274 20.75955 48.47981 
1 1 1    4  -12    2 o  311.813   5.9046  557.575   21.071  559.372   21.314  480.274  139.797  312.308   5.9633  269.176   47.095 43.13156 47.47112 
1 1 1    4  -12    3 o  135.516   4.0718  105.188   6.3150  105.007   6.3360  132.418   77.647  135.398   4.0889  142.854   43.548 -7.455872 43.73917 
1 1 1    4  -12    4 o  293.886   5.9641  495.205   20.059  493.542   20.273  573.083  138.732  293.385   6.0377  300.430   41.453 -7.044952 41.89072 
1 1 1    4  -12    5 o  345.282   7.0355  684.007   27.801  684.007   27.801   0.0000   0.0000  345.282   7.0355  ?   ?  0.000000 7.035482 
1 1 1    4  -12    6 o  157.138   2.7981  141.354   5.0321  141.354   5.0321   0.0000   0.0000  157.138   2.7981  ?   ?  0.000000 2.798122 
1 1 1    4  -12    7 o  103.684   5.3219   61.765   6.2937   62.197   6.3323   26.657   57.110  104.045   5.3359   89.608   36.140 14.43691 36.53186 
1 1 1    4  -12    8 o   79.150   5.0706   36.041   4.5690   35.887   4.5838   59.725   56.782   78.977   5.0986  104.585   37.430 -25.60764 37.77586 
1 1 1    4  -12    9 o  382.504   6.4746  838.963   28.343  837.623   28.805  879.720  158.859  382.184   6.5857  377.855   37.219 4.329346 37.79720 
1 1 1    4  -12   10 o  112.450   1.3074   72.364   1.6826   72.379   1.6835   59.658   49.745  112.461   1.3080  102.269   35.155 10.19221 35.17945 
1 1 1    4  -12   11 o  128.352   1.0727   94.275   1.5757   94.275   1.5757   0.0000   0.0000  128.352   1.0727  ?   ?  0.000000 1.072703 
1 1 1    4  -12   12 o  248.423   28.570  373.025   79.749   0.0000   0.0000  373.025   79.749  ?   ?   248.423   28.570 0.000000 28.57022 
1 1 1    4  -11    0 o  177.644   71.871  205.061  226.626  205.061  226.626   0.0000   0.0000  177.644   71.871  ?   ?  0.000000 71.87081 
1 1 1    4  -11    1 o  103.997   4.0586   61.943   4.8305   61.952   4.8440   60.419   64.810  104.004   4.0697  107.309   39.748 -3.305130 39.95559 
1 1 1    4  -11    2 o   96.847   4.3094   53.720   4.7764   53.812   4.7924   40.126   58.421   96.929   4.3202   96.013   37.224 0.9158783 37.47422 
1 1 1    4  -11    3 o   74.584   5.8276   32.077   4.9348   32.232   4.9595   16.543   49.541   74.765   5.8426   81.132   33.308 -6.367554 33.81639 
1 1 1    4  -11    4 o  160.316   1.5865  147.086   2.9108  147.105   2.9132  135.771   70.585  160.327   1.5877  146.280   40.684 14.04672 40.71479 
1 1 1    4  -11    5 o  476.743   9.7324  1305.96   53.101  1312.06   54.501  1191.61  235.831  477.809   9.9667  432.855   48.436 44.95428 49.45095 
1 1 1    4  -11    7 o  485.543   10.184  1354.98   56.590  1357.53   58.114  1308.16  248.734  485.945   10.449  454.075   48.620 31.87000 49.72995 
1 1 1    4  -11    8 o  455.947   9.7262  1194.37   50.752  1192.17   52.004  1238.45  232.773  455.480   9.9762  443.504   46.555 11.97540 47.61176 
1 1 1    4  -11    9 o  153.945   0.9931  135.618   1.7496  135.653   1.7504   96.394   58.476  153.965   0.9934  125.045   37.718 28.91956 37.73149 
1 1 1    4  -11   10 o  325.034   6.1078  605.516   22.720  604.675   23.106  630.060  124.797  324.799   6.2161  322.154   34.380 2.644775 34.93731 
1 1 1    4  -11   11 o  231.541   6.9087  307.428   18.307  306.995   18.365  375.484  230.303  231.376   6.9356  225.779   75.663 5.597763 75.97995 
1 1 1    4  -11   12 o  130.725   0.6410   97.789   0.9589   97.768   0.9591  180.618   60.250  130.711   0.6411  171.262   31.914 -40.55121 31.92033 
1 1 1    4  -11   13 f  376.695   36.994  873.046  157.428   0.0000   0.0000  873.046  157.428  ?   ?   376.695   36.994 0.000000 36.99405 
1 1 1    4  -10    0 o  181.750   2.2182  189.068   4.6140  189.013   4.6216  205.916   80.562  181.724   2.2222  179.939   40.141 1.784988 40.20274 
1 1 1    4  -10    1 o  143.345   1.1947  117.588   1.9600  117.598   1.9609  107.076   63.768  143.351   1.1953  131.229   39.345 12.12244 39.36269 
1 1 1    4  -10    2 o  261.690   4.0363  392.130   12.088  393.017   12.174  329.916  101.949  261.985   4.0604  229.946   40.204 32.03845 40.40810 
1 1 1    4  -10    3 o  596.088   12.672  2045.78   86.446  2062.55   89.375  1802.41  340.428  598.415   13.050  526.966   57.375 71.44922 58.84010 
1 1 1    4  -10    4 o  209.703   2.5739  251.699   6.1773  251.795   6.1949  234.851   82.098  209.743   2.5808  194.501   38.245 15.24164 38.33183 
1 1 1    4  -10    5 o  399.320   64.484  1060.97  284.651  1060.97  284.651   0.0000   0.0000  399.320   64.484  ?   ?  0.000000 64.48360 
1 1 1    4  -10    6 o  193.583   1.8858  214.465   4.1779  214.325   4.1835  266.305   80.554  193.520   1.8889  208.884   34.930 -15.36440 34.98082 
1 1 1    4  -10    7 o  166.192   37.059  171.512   68.691   0.0000   0.0000  171.512   68.691  ?   ?   166.192   37.059 0.000000 37.05936 
1 1 1    4  -10    8 o  158.002   0.8723  142.859   1.5773  142.867   1.5778  131.590   59.740  158.007   0.8725  145.552   36.051 12.45485 36.06169 
1 1 1    4  -10    9 o  376.699   6.3182  813.184   27.238  821.419   27.744  593.414  143.323  378.594   6.4032  310.264   41.396 68.33020 41.88831 
1 1 1    4  -10   11 o  417.196   9.0351  999.144   43.139  986.014   44.526  1200.15  174.211  414.393   9.3886  446.675   34.342 -32.28210 35.60229 
1 1 1    4   -9    0 o  266.159   38.634  438.064  114.244   0.0000   0.0000  438.064  114.244  ?   ?   266.159   38.634 0.000000 38.63441 
1 1 1    4   -9    1 o  288.685   5.1329  477.393   16.958  477.007   17.128  496.592  120.706  288.565   5.1865  284.386   38.040 4.179321 38.39239 
1 1 1    4   -9    2 o  313.098   39.772  602.304  139.297   0.0000   0.0000  602.304  139.297  ?   ?   313.098   39.772 0.000000 39.77163 
1 1 1    4   -9    3 o  356.430   7.1150  728.289   29.023  727.498   29.511  751.611  160.216  356.225   7.2388  350.215   40.735 6.009796 41.37271 
1 1 1    4   -9    4 o  166.100   60.008  161.885  146.315  161.885  146.315   0.0000   0.0000  166.100   60.008  ?   ?  0.000000 60.00822 
1 1 1    4   -9    5 f  399.492   8.1685  915.200   37.346  912.560   38.084  981.422  190.730  398.897   8.3422  400.980   42.195 -2.082703 43.01221 
1 1 1    4   -9    6 o  347.507   6.6064  691.959   26.274  692.053   26.685  688.968  150.349  347.523   6.7094  336.883   39.763 10.64069 40.32488 
1 1 1    4   -9    7 o  448.521   46.073  1234.52  233.137   0.0000   0.0000  1234.52  233.137  ?   ?   448.521   46.073 0.000000 46.07302 
1 1 1    4   -9    8 o  473.842   47.589  1382.03  254.585   0.0000   0.0000  1382.03  254.585  ?   ?   473.842   47.589 0.000000 47.58942 
1 1 1    4   -9    9 o  295.314   5.2642  499.465   17.792  499.465   17.792   0.0000   0.0000  295.314   5.2642  ?   ?  0.000000 5.264237 
1 1 1    4   -9   10 o  712.503   71.837  3405.53  577.786  3405.53  577.786   0.0000   0.0000  712.503   71.837  ?   ?  0.000000 71.83722 
1 1 1    4   -9   11 o  465.124   44.620  1331.65  234.602   0.0000   0.0000  1331.65  234.602  ?   ?   465.124   44.620 0.000000 44.61976 
1 1 1    4   -9   21 o  146.158   35.373  151.879   58.530  151.879   58.530   0.0000   0.0000  146.158   35.373  ?   ?  0.000000 35.37264 
1 1 1    4   -8    0 o  329.502   4.4822  621.822   16.902  651.091   23.840  592.237   23.968  337.033   6.1806  321.410   6.5159 15.62323 8.980905 
1 1 1    4   -8    1 o  198.471   1.7692  225.435   4.0186  245.608   5.0947  192.214   6.5380  207.155   2.1489  183.240   3.1176 23.91501 3.786491 
1 1 1    4   -8    2 o  392.713   5.4823  883.581   24.640  911.515   34.903  855.829   34.789  398.644   7.6504  386.248   7.8701 12.39542 10.97576 
1 1 1    4   -8    3 o  197.960   1.3285  224.261   3.0099  226.121   3.5356  219.365   5.7368  198.777   1.5542  195.770   2.5605 3.007324 2.995292 
1 1 1    4   -8    4 o  392.687   5.4579  883.331   24.528  895.572   34.722  871.136   34.655  395.193   7.6770  389.754   7.7693 5.438873 10.92238 
1 1 1    4   -8    5 o  429.374   6.5452  1056.47   32.163  1013.30   45.078  1101.24   45.904  420.195   9.3738  438.079   9.1559 -17.88437 13.10340 
1 1 1    4   -8    6 o  148.286   0.6785  125.828   1.1515  126.682   1.4505  124.373   1.8935  148.788   0.8518  147.425   1.1223 1.363358 1.408952 
1 1 1    4   -8    7 o  430.422   6.1677  1061.30   30.382  1011.98   42.506  1112.82   43.442  420.056   8.8418  440.513   8.6170 -20.45679 12.34627 
1 1 1    4   -8    8 o  490.174   7.5294  1377.05   42.239  1359.83   59.715  1394.29   59.754  486.708   10.721  492.855   10.594 -6.147186 15.07179 
1 1 1    4   -8    9 o  303.224   3.7552  526.336   13.031  447.589   17.394  627.076   19.674  279.564   5.4366  330.915   5.1949 -51.35120 7.519585 
1 1 1    4   -8   10 o  276.069   3.0668  436.233   9.6896  482.464   13.978  393.465   13.444  290.297   4.2073  262.149   4.4811 28.14752 6.146656 
1 1 1    4   -8   11 f  458.749   6.6065  1205.81   34.685  1429.04   50.816  1011.08   47.461  499.151   8.8955  419.742   9.8799 79.40820 13.29442 
1 1 1    4   -8   12 o  245.285   2.4711  344.346   6.9367  319.744   9.2223  376.398   10.526  236.339   3.4096  256.419   3.5870 -20.07948 4.948972 
1 1 1    4   -8   13 o  284.535   4.9275  463.665   16.046   0.0000   0.0000  463.665   16.046  ?   ?   284.535   4.9275 0.000000 4.927473 
1 1 1    4   -8   18 o   56.933   0.8185   18.549   0.5333   15.461   17.968   18.552   0.5335   56.962   20.960   56.937   0.8188 0.2523041E-01 20.97571 
1 1 1    4   -8   19 o   40.082   17.875  -5.9927   16.642  -5.9927   16.642   0.0000   0.0000   40.082   17.875  ?   ?  0.000000 17.87532 
1 1 1    4   -8   20 o  195.567   0.5760  218.865   1.2891  200.733   42.849  218.882   1.2897  181.647   20.999  195.574   0.5762 -13.92776 21.00695 
1 1 1    4   -8   21 o  158.835   0.6721  144.375   1.2218  163.633   43.000  144.360   1.2223  160.926   24.088  158.827   0.6724 2.099213 24.09758 
1 1 1    4   -8   22 o   87.302   4.0587   43.745   4.0552   7.9503   47.563   44.007   4.0700   71.183   31.037   87.563   4.0614 -16.38005 31.30124 
1 1 1    4   -7    0 o  554.908   8.7132  1768.64   55.335  1766.27   78.230  1771.02   78.280  553.490   12.350  554.237   12.341 -0.7467041 17.45925 
1 1 1    4   -7    1 o  618.926   9.5296  2201.60   67.501  2236.79   95.750  2166.83   95.174  622.516   13.440  612.650   13.574 9.865662 19.10183 
1 1 1    4   -7    2 f  151.049   0.9362  130.564   1.6185  130.554   1.6190  144.226   60.080  151.044   0.9366  151.635   35.284 -0.5914307 35.29630 
1 1 1    4   -7    3 o  509.984   7.8509  1492.28   45.822  1625.28   65.816  1367.17   63.834  531.583   10.818  487.401   11.444 44.18137 15.74790 
1 1 1    4   -7    4 o  273.055   3.4010  426.849   10.628  457.604   15.372  398.685   14.710  282.657   4.7521  263.827   4.8720 18.82993 6.805750 
1 1 1    4   -7    5 o   69.663   1.0804   27.771   0.8614   16.578   1.1781   40.628   1.2627   53.822   1.9126   84.258   1.3094 -30.43669 2.317917 
1 1 1    4   -7    6 o  192.004   0.6254  210.957   1.3743  202.158   1.6942  227.889   2.3501  187.956   0.7876  199.558   1.0290 -11.60165 1.295824 
1 1 1    4   -7    7 o  877.609   13.169  4431.07  132.268  4547.73  188.099  4316.96  186.030  886.755   18.535  863.823   18.817 22.93195 26.41265 
1 1 1    4   -7    8 o  433.327   8.9723  1076.95   44.496  1076.06   45.682  1093.51  196.487  433.119   9.2160  425.451   40.856 7.668274 41.88288 
1 1 1    4   -7    9 o  618.224   14.029  2198.53   99.257  2424.77  399.218  2183.62  102.475  622.972   56.612  616.006   14.536 6.966003 58.44852 
1 1 1    4   -7   10 o   64.884   0.7530   24.091   0.5592   28.688   0.7197   17.089   0.8882   70.805   0.8881   54.646   1.4202 16.15922 1.675010 
1 1 1    4   -7   11 o  611.023   9.6016  2141.56   67.143  2307.18   95.980  1982.84   93.961  633.522   13.238  587.152   13.983 46.37048 19.25529 
1 1 1    4   -7   12 o  130.377   0.4256   97.269   0.6350  102.028   0.7969   88.991   1.0509  133.529   0.5215  124.705   0.7363 8.823174 0.9022923 
1 1 1    4   -7   13 o   86.479   0.4343   42.795   0.4298   38.035   0.5186   53.228   0.7678   81.528   0.5559   96.446   0.6957 -14.91771 0.8904597 
1 1 1    4   -7   14 o  147.721   0.5954  124.870   1.0066  131.012   3.3098  124.244   1.0567  151.302   1.9114  147.350   0.6266 3.952057 2.011521 
1 1 1    4   -7   15 o  234.149   2.8723  313.824   7.6970   0.0000   0.0000  313.824   7.6970  ?   ?   234.149   2.8723 0.000000 2.872300 
1 1 1    4   -7   16 o  436.816   32.367  1144.54  160.654  1144.54  160.654   0.0000   0.0000  436.816   32.367  ?   ?  0.000000 32.36654 
1 1 1    4   -7   18 o  154.224   24.460  143.739   41.731  143.739   41.731   0.0000   0.0000  154.224   24.460  ?   ?  0.000000 24.45981 
1 1 1    4   -7   19 o  189.865   0.6899  206.287   1.4990  233.857   53.748  206.265   1.4996  196.615   24.412  189.855   0.6902 6.760712 24.42136 
1 1 1    4   -7   20 o  289.222   4.0048  479.437   13.256  228.553   99.836  483.939   13.374  176.804   48.073  290.575   4.0218 -113.7706 48.24125 
1 1 1    4   -7   21 o  215.488   1.8906  265.843   4.6624   0.0000   0.0000  265.843   4.6624  ?   ?   215.488   1.8906 0.000000 1.890570 
1 1 1    4   -7   22 o  107.598   0.7319   66.255   0.9013   47.419   26.117   66.278   0.9018   85.289   25.084  107.617   0.7322 -22.32798 25.09518 
1 1 1    4   -7   23 o   97.485   0.9336   54.391   1.0415   21.446   25.148   54.447   1.0424   64.137   24.539   97.536   0.9339 -33.39916 24.55639 
1 1 1    4   -6    0 o  248.824   3.0403  354.482   8.6578  361.558   12.242  347.399   12.246  251.228   4.2576  246.254   4.3454 4.973862 6.083551 
1 1 1    4   -6    1 o   47.570   6.2720   13.203   3.3313   13.169   3.3457   17.068   35.962   47.503   6.3102   71.854   28.784 -24.35082 29.46786 
1 1 1    4   -6    2 o  404.607   8.9480  941.124   41.434  1164.02  211.112  932.194   42.256  426.319   43.897  402.636   9.1702 23.68338 44.84445 
1 1 1    4   -6    3 o  121.339   0.7393   84.252   1.0267   86.995   1.4341   81.369   1.4704  123.297   1.0163  119.243   1.0775 4.054161 1.481180 
1 1 1    4   -6    4 o  173.249   0.8467  171.761   1.6788  171.761   1.6788   0.0000   0.0000  173.249   0.8467  ?   ?  0.000000 0.8466919 
1 1 1    4   -6    5 o  233.855   2.3247  313.017   6.2216  284.415   8.3672  348.387   9.3047  222.888   3.2801  246.684   3.2958 -23.79561 4.649920 
1 1 1    4   -6    6 f  199.614   1.1618  228.021   2.6542  246.886   4.3317  216.681   3.3585  207.699   1.8223  194.584   1.5081 13.11571 2.365431 
1 1 1    4   -6    7 o  174.404   0.5602  174.056   1.1181  173.000   1.5572  175.179   1.6063  173.874   0.7826  174.965   0.8022 -1.091675 1.120687 
1 1 1    4   -6    8 o  212.792   1.9620  259.138   4.7781  259.074   4.7935  269.154   59.660  212.766   1.9686  213.445   24.890 -0.6793213 24.96814 
1 1 1    4   -6    9 o  365.717   6.8118  766.352   28.511  694.214  152.286  768.972   29.024  338.672   40.066  366.334   6.9228 -27.66171 40.66011 
1 1 1    4   -6   10 o  216.795   1.3980  268.960   3.4687  290.311   5.2008  251.852   4.6554  225.229   2.0177  209.782   1.9390 15.44745 2.798362 
1 1 1    4   -6   11 o  139.871   0.4348  111.950   0.6960   95.048   0.8384  149.437   1.2485  128.880   0.5684  161.601   0.6751 -32.72067 0.8825025 
1 1 1    4   -6   12 o  326.250   4.1343  609.340   15.437  592.610   21.641  626.669   22.025  321.668   5.8786  330.786   5.8180 -9.117554 8.270885 
1 1 1    4   -6   13 o  366.832   5.0021  770.562   21.000  720.003   29.271  824.185   30.145  354.458   7.2157  379.257   6.9452 -24.79883 10.01509 
1 1 1    4   -6   14 o  338.904   6.2446  658.050   24.220   0.0000   0.0000  658.050   24.220  ?   ?   338.904   6.2446 0.000000 6.244624 
1 1 1    4   -6   15 o  173.784   0.6854  172.820   1.3632  176.738   16.744  172.794   1.3677  175.529   8.3349  173.771   0.6877 1.758194 8.363223 
1 1 1    4   -6   16 o  219.013   2.4932  274.545   6.2492  308.026   67.800  274.258   6.2759  227.500   26.539  218.898   2.5052 8.601990 26.65736 
1 1 1    4   -6   17 o  170.377   0.6924  166.111   1.3501  216.253   50.487  166.075   1.3506  190.730   23.636  170.358   0.6927 20.37152 23.64601 
1 1 1    4   -6   18 o  225.775   73.264  386.000  216.484  386.000  216.484   0.0000   0.0000  225.775   73.264  ?   ?  0.000000 73.26443 
1 1 1    4   -6   19 o  149.265   23.452  134.795   38.741  134.795   38.741   0.0000   0.0000  149.265   23.452  ?   ?  0.000000 23.45191 
1 1 1    4   -6   21 o  232.811   27.946  343.275   72.970  343.275   72.970   0.0000   0.0000  232.811   27.946  ?   ?  0.000000 27.94554 
1 1 1    4   -6   23 o   54.088   3.6720   16.863   2.2596   15.707   25.631   16.872   2.2684   60.734   24.311   54.102   3.6856 6.631966 24.58856 
1 1 1    4   -6   24 f   58.915   4.1146   20.038   2.7569   20.498   31.195   20.034   2.7677   66.074   26.688   58.908   4.1315 7.166687 27.00631 
1 1 1    4   -5    0 f  120.927   0.8190   83.682   1.1335   82.558   1.4676   85.344   1.7846  120.109   1.0676  122.117   1.2769 -2.007912 1.664434 
1 1 1    4   -5    1 o  180.941   0.7003  187.351   1.4503  175.791   1.7944  209.124   2.4627  175.268   0.8946  191.161   1.1257 -15.89282 1.437850 
1 1 1    4   -5    2 o  100.735   0.7744   58.070   0.8927   78.580   1.3087   40.220   1.2209  117.181   0.9759   83.832   1.2725 33.34911 1.603632 
1 1 1    4   -5    3 o  141.099   0.5872  113.926   0.9483  135.133   1.4825   99.244   1.2336  153.669   0.8430  131.692   0.8185 21.97697 1.174977 
1 1 1    4   -5    4 f   70.365   1.7598   28.338   1.4172   27.363   2.4529   28.826   1.7363   69.130   3.1004   70.966   2.1378 -1.835831 3.766030 
1 1 1    4   -5    5 o  131.189   0.6439   98.486   0.9667   90.991   1.3266  106.972   1.4116  126.097   0.9193  136.723   0.9022 -10.62624 1.288001 
1 1 1    4   -5    6 o  114.207   0.6472   74.639   0.8459   64.885   1.1115   88.062   1.3039  106.483   0.9121  124.051   0.9184 -17.56845 1.294382 
1 1 1    4   -5    7 o  472.258   6.9140  1278.81   37.369  1214.63   52.388  1345.30   53.318  459.753   9.9566  483.918   9.6274 -24.16525 13.84993 
1 1 1    4   -5    8 o   98.546   0.7102   55.572   0.8009   55.591   0.8014   38.261   24.418   98.563   0.7104   80.566   24.390 17.99659 24.40018 
1 1 1    4   -5    9 o  564.021   8.7536  1824.79   56.504  1833.64   78.750  1815.40   81.121  564.744   12.184  561.833   12.616 2.911194 17.53923 
1 1 1    4   -5   10 o  703.565   14.347  2848.83  115.521  2399.03  423.830  2884.93  120.067  614.147   61.112  707.873   14.821 -93.72540 62.88364 
1 1 1    4   -5   13 o  266.862   3.0459  407.611   9.3024  444.498   13.431  373.599   12.897  278.645   4.2116  255.452   4.4114 23.19299 6.099015 
1 1 1    4   -5   14 o  195.880   0.7279  219.560   1.6318  242.854   57.622  219.541   1.6325  202.610   25.409  195.871   0.7282 6.738678 25.41931 
1 1 1    4   -5   15 o  131.703   0.6991   99.259   1.0537   35.746   28.896   99.343   1.0544   80.201   26.801  131.759   0.6993 -51.55892 26.81059 
1 1 1    4   -5   16 o   57.274   25.228  -8.0521   32.143  -9.3413   32.346   94.118  287.945   56.944   25.183  178.078   77.008 -121.1343 81.02062 
1 1 1    4   -5   17 o  353.233   7.0660  715.483   28.565  773.055  141.333  713.031   29.167  357.025   35.041  352.610   7.2277 4.415375 35.77877 
1 1 1    4   -5   21 o   97.278   0.9320   54.155   1.0376   63.345   29.722   54.143   1.0383   99.715   25.836   97.267   0.9327 2.447746 25.85245 
1 1 1    4   -5   24 o  244.034   33.468  433.673   91.010  433.673   91.010   0.0000   0.0000  244.034   33.468  ?   ?  0.000000 33.46822 
1 1 1    4   -5   25 o  104.064   3.0601   62.134   3.6445   10.139   34.180   62.732   3.6654   61.561   26.577  104.563   3.0630 -43.00190 26.75257 
1 1 1    4   -4    0 o  196.674   1.5184  221.380   3.4176  221.373   3.4214  224.796   73.207  196.671   1.5201  187.016   35.502 9.654465 35.53474 
1 1 1    4   -4    1 o  239.411   3.3251  328.252   9.1107  316.911   89.962  328.370   9.1578  222.582   36.587  239.453   3.3417 -16.87073 36.73972 
1 1 1    4   -4    2 o  239.526   2.5427  328.452   6.9701  299.631   9.4900  362.210   10.271  228.722   3.6254  251.479   3.5686 -22.75644 5.087121 
1 1 1    4   -4    3 o  302.471   5.7588  524.711   19.935  524.711   19.935   0.0000   0.0000  302.471   5.7588  ?   ?  0.000000 5.758773 
1 1 1    4   -4    4 o  273.682   3.1362  428.891   9.8232  397.522   13.598  463.132   14.207  263.392   4.5109  284.310   4.3662 -20.91846 6.277846 
1 1 1    4   -4    5 o   63.595   0.9426   23.144   0.6861   31.961   1.0134   15.685   0.9322   74.732   1.1849   52.351   1.5559 22.38155 1.955702 
1 1 1    4   -4    6 o  293.291   3.3655  492.561   11.297  485.755   15.907  499.485   16.045  291.159   4.7738  295.247   4.7485 -4.088318 6.733332 
1 1 1    4   -4    7 o  342.164   4.6050  670.685   18.033  674.725   25.555  666.679   25.449  343.003   6.5100  340.951   6.5221 2.052643 9.215111 
1 1 1    4   -4    8 o  297.216   3.6351  505.779   12.365  453.593   17.033  563.918   17.978  281.375   5.2895  313.752   5.0069 -32.37790 7.283352 
1 1 1    4   -4    9 o  304.553   4.8570  531.212   16.929  534.153   17.225  447.959   91.649  305.391   4.9285  273.979   29.705 31.41281 30.11095 
1 1 1    4   -4   10 o  328.866   5.9850  619.568   22.526  619.568   22.526   0.0000   0.0000  328.866   5.9850  ?   ?  0.000000 5.984952 
1 1 1    4   -4   11 o  255.862   2.4988  374.674   7.3169  345.519   9.7769  411.795   11.032  245.686   3.4772  268.213   3.5939 -22.52721 5.000685 
1 1 1    4   -4   12 o  515.168   7.7762  1521.00   45.847  1609.81   65.467  1435.52   64.226  529.620   10.801  500.070   11.222 29.55011 15.57561 
1 1 1    4   -4   13 o  202.857   0.7221  235.480   1.6765  235.487   1.6774  228.566   52.932  202.860   0.7225  197.052   23.965 5.808228 23.97572 
1 1 1    4   -4   14 o  334.470   4.3028  640.476   16.471  782.002   24.874  529.975   21.979  369.500   5.8822  304.164   6.3141 65.33655 8.629493 
1 1 1    4   -4   15 o  375.389   8.2238  808.094   35.331   0.0000   0.0000  808.094   35.331  ?   ?   375.389   8.2238 0.000000 8.223770 
1 1 1    4   -4   16 o  335.209   6.5106  643.972   24.977   0.0000   0.0000  643.972   24.977  ?   ?   335.209   6.5106 0.000000 6.510622 
1 1 1    4   -4   17 o  123.793   0.7856   87.694   1.1131   49.137   26.477   87.762   1.1140   90.129   24.861  123.841   0.7860 -33.71165 24.87380 
1 1 1    4   -4   18 o  205.523   1.1317  241.722   2.6619  190.333   51.326  241.861   2.6655  177.899   25.975  205.582   1.1329 -27.68347 25.99981 
1 1 1    4   -4   21 o  118.379   0.9312   80.196   1.2615  116.712   40.147   80.160   1.2622  135.919   26.762  118.352   0.9318 17.56642 26.77838 
1 1 1    4   -4   22 o   98.361   44.265   16.436  104.591   16.436  104.591   0.0000   0.0000   98.361   44.265  ?   ?  0.000000 44.26519 
1 1 1    4   -4   23 o  131.887   1.0713   99.557   1.6171  102.309   39.478   99.552   1.6184  122.203   28.714  131.884   1.0723 -9.681534 28.73447 
1 1 1    4   -3    0 o  300.517   5.2000  517.734   17.884  518.544   18.091  482.897  118.670  300.746   5.2561  274.876   38.802 25.87018 39.15632 
1 1 1    4   -3    1 o  184.545   34.718  215.260   70.634  215.260   70.634   0.0000   0.0000  184.545   34.718  ?   ?  0.000000 34.71798 
1 1 1    4   -3    2 o  157.858   0.6126  142.597   1.1068  124.774   1.5390  161.689   1.5928  147.661   0.9107  168.092   0.8280 -20.43088 1.230822 
1 1 1    4   -3    3 o  143.884   0.5623  118.468   0.9260  119.661   1.4036  117.549   1.2322  144.605   0.8481  143.324   0.7512 1.281570 1.132989 
1 1 1    4   -3    4 o  124.487   0.5571   88.679   0.7936   92.090   1.1858   85.912   1.0681  126.857   0.8168  122.528   0.7617 4.328728 1.116853 
1 1 1    4   -3    5 o  206.147   1.2676  243.201   2.9905  247.378   4.3780  239.547   4.0948  207.898   1.8400  204.583   1.7489 3.314850 2.538559 
1 1 1    4   -3    6 f  317.013   3.9666  575.638   14.391  558.555   20.164  593.371   20.545  312.117   5.6450  321.704   5.5802 -9.587524 7.937550 
1 1 1    4   -3    7 o  219.378   1.6664  275.438   4.1838  292.901   6.2380  261.160   5.6405  226.205   2.4096  213.600   2.3074 12.60487 3.336202 
1 1 1    4   -3    8 o  224.486   1.9358  288.425   4.9733  285.887   6.9625  291.069   7.1063  223.475   2.7223  225.490   2.7537 -2.015198 3.872209 
1 1 1    4   -3    9 o  170.256   0.4801  165.874   0.9355  150.047   1.1801  192.642   1.5348  161.930   0.6368  183.479   0.7309 -21.54933 0.9693844 
1 1 1    4   -3   10 o  384.988   5.2039  848.925   22.928  990.230   33.582  725.540   31.381  415.633   7.0600  355.714   7.7084 59.91885 10.45284 
1 1 1    4   -3   11 o  294.347   3.2772  495.935   11.040  557.274   16.170  442.376   15.109  311.974   4.5288  277.950   4.7499 34.02405 6.562895 
1 1 1    4   -3   12 o  151.385   0.4604  131.140   0.7977  129.529   1.0329  133.520   1.2555  150.452   0.5999  152.752   0.7182 -2.300125 0.9357589 
1 1 1    4   -3   13 o  499.007   7.6049  1426.97   43.431  1478.26   61.703  1376.61   61.142  507.543   10.623  489.746   10.909 17.79733 15.22632 
1 1 1    4   -3   14 o  286.240   3.2843  468.977   10.759  530.614   15.996  418.061   14.539  304.428   4.5914  270.215   4.7014 34.21301 6.571407 
1 1 1    4   -3   15 o  201.811   1.1431  233.063   2.6402  293.996   8.3588  226.310   2.7826  226.630   3.2228  198.865   1.2226 27.76532 3.446902 
1 1 1    4   -3   16 o   22.675   7.1750   2.8953   2.0862  -3.1481   12.131   3.0795   2.1178   35.394   15.547   23.251   7.2100 12.14266 17.13712 
1 1 1    4   -3   17 o  413.904   8.9431  983.483   42.363   0.0000   0.0000  983.483   42.363  ?   ?   413.904   8.9431 0.000000 8.943075 
1 1 1    4   -3   18 o   62.614   1.3849   22.436   0.9924  -5.3084   23.003   22.488   0.9933   48.748   21.410   62.687   1.3846 -13.93823 21.45492 
1 1 1    4   -3   19 o  351.312   7.0256  708.153   28.247  770.214  140.964  705.556   28.832  353.599   35.306  350.645   7.1847 2.953491 36.02935 
1 1 1    4   -3   20 o  120.487   27.270   90.505   36.726   90.505   36.726   0.0000   0.0000  120.487   27.270  ?   ?  0.000000 27.26981 
1 1 1    4   -3   21 o   87.536   1.9205   43.863   1.9240   8.6118   31.778   43.992   1.9275   63.379   26.408   87.665   1.9212 -24.28622 26.47730 
1 1 1    4   -3   22 o  163.488   28.431  173.723   51.263  173.723   51.263   0.0000   0.0000  163.488   28.431  ?   ?  0.000000 28.43062 
1 1 1    4   -3   23 o  159.525   0.9983  145.649   1.8225   0.0000   0.0000  145.649   1.8225  ?   ?   159.525   0.9983 0.000000 0.9982577 
1 1 1    4   -3   24 o  143.872   1.1128  118.483   1.8322   80.537   42.654  118.553   1.8339  103.633   32.394  143.915   1.1135 -40.28226 32.41319 
1 1 1    4   -3   26 o   42.433   10.047   11.089   4.8036   33.665   45.627   10.836   4.8304   73.608   31.213   41.926   10.171 31.68169 32.82871 
1 1 1    4   -2    0 o  275.532   2.8155  434.620   8.8783  446.000   12.695  423.727   12.421  279.052   3.9752  271.994   3.9902 7.058075 5.632402 
1 1 1    4   -2    1 o  229.001   3.4807  300.279   9.1224   0.0000   0.0000  300.279   9.1224  ?   ?   229.001   3.4807 0.000000 3.480736 
1 1 1    4   -2    2 o   91.712   0.7350   48.132   0.7715   52.169   1.1578   44.909   1.0346   95.479   1.0596   88.587   1.0205 6.892403 1.471118 
1 1 1    4   -2    3 o   65.507   0.9234   24.557   0.6923   32.494   1.0272   17.950   0.9372   75.353   1.1911   56.004   1.4622 19.34890 1.885885 
1 1 1    4   -2    4 o  248.523   2.1901  353.517   6.2293  353.422   8.7826  353.614   8.8366  248.458   3.0887  248.525   3.1068 -0.6672668E-01 4.380911 
1 1 1    4   -2    5 o  360.794   5.2003  746.005   21.473  752.663   30.408  739.382   30.325  362.130   7.3372  358.915   7.3828 3.215881 10.40864 
1 1 1    4   -2    6 o  323.190   4.2912  598.351   15.872  597.656   22.420  599.049   22.472  322.827   6.0684  323.202   6.0755 -0.3752136 8.587023 
1 1 1    4   -2    7 o  157.572   0.4682  142.079   0.8444  138.457   1.1531  146.268   1.2399  155.549   0.6478  159.876   0.6776 -4.327179 0.9374388 
1 1 1    4   -2    8 o  144.390   0.6872  119.304   1.1357   0.0000   0.0000  119.304   1.1357  ?   ?   144.390   0.6872 0.000000 0.6872445 
1 1 1    4   -2    9 o  228.524   2.2353  298.909   5.8461  300.089   8.1928  297.685   8.3445  228.948   3.1268  228.027   3.1975 0.9211578 4.472249 
1 1 1    4   -2   10 o  442.795   6.2518  1123.64   31.682  1167.81   45.084  1080.54   44.530  451.094   8.7329  433.877   8.9678 17.21765 12.51740 
1 1 1    4   -2   11 o  573.951   8.4502  1889.42   55.506  2006.55   79.242  1776.58   77.774  590.842   11.719  555.845   12.226 34.99756 16.93536 
1 1 1    4   -2   12 o  271.987   3.0230  423.425   9.4099  404.119   12.924  445.203   13.727  265.681   4.2506  278.857   4.3012 -13.17624 6.047203 
1 1 1    4   -2   13 f  480.760   7.1494  1324.35   39.337  1356.31   55.774  1292.72   55.488  486.215   10.023  474.656   10.215 11.55881 14.31089 
1 1 1    4   -2   14 o  491.953   7.0194  1386.69   39.520  1382.99   55.893  1390.38   55.887  490.977   9.9472  492.291   9.9195 -1.314362 14.04790 
1 1 1    4   -2   15 o  287.851   3.4202  474.299   11.267  485.177   16.865  465.530   15.143  291.073   5.0626  285.136   4.6404 5.937103 6.867561 
1 1 1    4   -2   16 o  333.982   6.3701  639.190   24.348   0.0000   0.0000  639.190   24.348  ?   ?   333.982   6.3701 0.000000 6.370119 
1 1 1    4   -2   17 o   91.412   1.0594   47.818   1.1083   97.142   18.493   47.640   1.1103  129.267   12.663   91.242   1.0633 38.02541 12.70762 
1 1 1    4   -2   18 o  194.573   1.1462  216.651   2.5524  210.901   37.491  216.678   2.5583  189.878   17.448  194.585   1.1488 -4.707809 17.48551 
1 1 1    4   -2   19 o  147.551   67.338 -18.1867  252.523   0.0000   0.0000 -18.1867  252.523  ?   ?   147.551   67.338 0.000000 67.33831 
1 1 1    4   -2   20 o  278.937   31.327  479.760   98.276  479.760   98.276   0.0000   0.0000  278.937   31.327  ?   ?  0.000000 31.32690 
1 1 1    4   -2   22 o  114.147   1.1322   74.572   1.4791   79.267   38.071   74.565   1.4802  109.165   29.688  114.141   1.1331 -4.976532 29.70968 
1 1 1    4   -2   23 o  132.658   1.1455  100.728   1.7391  106.628   45.576  100.719   1.7404  122.314   32.140  132.653   1.1464 -10.33917 32.15995 
1 1 1    4   -2   25 o   69.170   29.932   19.304   43.563   19.304   43.563   0.0000   0.0000   69.170   29.932  ?   ?  0.000000 29.93227 
1 1 1    4   -2   26 o  101.511   35.778   95.786   51.691   95.786   51.691   0.0000   0.0000  101.511   35.778  ?   ?  0.000000 35.77820 
1 1 1    4   -1    0 o  116.498   0.9179   77.665   1.2238   0.0000   0.0000   77.665   1.2238  ?   ?   116.498   0.9179 0.000000 0.9178811 
1 1 1    4   -1    1 o  189.626   0.5607  205.764   1.2169  204.741   1.6297  207.054   1.8296  189.153   0.7528  190.217   0.8404 -1.064590 1.128305 
1 1 1    4   -1    2 o  307.128   3.8586  540.127   13.563  530.673   19.081  549.781   19.281  304.325   5.4786  309.759   5.4390 -5.433716 7.719923 
1 1 1    4   -1    3 o  422.253   5.6207  1021.72   27.162  1024.14   38.455  1019.30   38.371  422.454   7.9538  421.453   7.9554 1.000641 11.24946 
1 1 1    4   -1    4 o  378.416   5.1866  820.438   22.462  815.905   31.717  825.000   31.815  377.133   7.3484  379.231   7.3305 -2.098297 10.37960 
1 1 1    4   -1    5 o  339.395   4.6128  659.835   17.917  677.223   25.463  642.783   25.216  343.662   6.4742  334.798   6.5811 8.863861 9.231760 
1 1 1    4   -1    6 o  356.327   4.6916  727.418   19.132  712.741   26.953  742.324   27.163  352.497   6.6811  359.749   6.5975 -7.251892 9.389611 
1 1 1    4   -1    7 o  449.288   9.2039  1160.86   47.325   0.0000   0.0000  1160.86   47.325  ?   ?   449.288   9.2039 0.000000 9.203867 
1 1 1    4   -1    8 o  176.344   0.5057  177.950   1.0206  180.204   1.4147  175.504   1.4737  177.457   0.6966  175.127   0.7353 2.330078 1.012853 
1 1 1    4   -1    9 o  335.789   3.9437  645.750   15.155  597.768   20.852  699.475   22.065  322.932   5.6421  349.339   5.5190 -26.40677 7.892535 
1 1 1    4   -1   10 o   99.549   0.5662   56.708   0.6450   57.367   0.8252   55.673   1.0342  100.125   0.7201   98.635   0.9162 1.490013 1.165314 
1 1 1    4   -1   11 o  608.817   9.0821  2127.07   63.280  2096.73   89.201  2157.82   89.786  603.580   12.913  612.337   12.812 -8.757019 18.19072 
1 1 1    4   -1   12 o  445.576   6.5778  1137.56   33.543  1102.37   47.144  1173.64   47.734  438.334   9.3977  452.304   9.2215 -13.97037 13.16642 
1 1 1    4   -1   13 o  324.455   4.2068  602.677   15.621  561.080   21.635  647.981   22.578  312.979   6.0400  336.353   5.8652 -23.37448 8.419155 
1 1 1    4   -1   14 o  173.560   0.6372  172.373   1.2658  188.301   2.1417  163.824   1.5691  181.399   1.0316  169.200   0.8103 12.19939 1.311830 
1 1 1    4   -1   15 o   99.003   0.9661   56.088   1.0947   76.552   6.1234   55.413   1.1126  115.627   4.6274   98.405   0.9879 17.22236 4.731684 
1 1 1    4   -1   16 f  297.933   5.0233  508.380   17.128  468.340   95.700  509.705   17.409  280.152   30.333  298.317   5.0991 -18.16547 30.75827 
1 1 1    4   -1   17 o  140.441   13.839  114.821   21.954  115.102   21.980  -2.5077  449.439  140.614   13.838  191.388   88.261 -50.77370 89.33939 
1 1 1    4   -1   18 o  247.512   3.7867  350.796   10.727  362.871   33.171  349.385   11.336  251.033   11.546  247.004   4.0100 4.029419 12.22239 
1 1 1    4   -1   19 f  214.097   12.465  265.441   30.411  265.441   30.411   0.0000   0.0000  214.097   12.465  ?   ?  0.000000 12.46545 
1 1 1    4   -1   20 o  197.273   27.985  238.531   61.410  238.531   61.410   0.0000   0.0000  197.273   27.985  ?   ?  0.000000 27.98488 
1 1 1    4   -1   21 o   51.694   4.1291   15.413   2.4224   44.686   35.253   15.275   2.4282   86.834   29.600   51.456   4.1589 35.37783 29.89096 
1 1 1    4   -1   22 o  117.944   32.375   94.513   45.028   94.513   45.028   0.0000   0.0000  117.944   32.375  ?   ?  0.000000 32.37513 
1 1 1    4   -1   23 o   64.040   5.2257   23.751   3.7965   26.627   38.446   23.723   3.8152   73.749   29.684   63.997   5.2555 9.751987 30.14598 
1 1 1    4   -1   25 o   93.034   4.1541   49.808   4.4230   16.532   45.784   50.122   4.4438   68.480   30.138   93.325   4.1606 -24.84550 30.42368 
1 1 1    4   -1   26 o   91.793   35.161   79.137   51.671   79.137   51.671   0.0000   0.0000   91.793   35.161  ?   ?  0.000000 35.16104 
1 1 1    4    0    0 o  210.839   2.3425  254.433   5.6523  301.827   66.415  254.088   5.6729  224.916   26.298  210.696   2.3526 14.22083 26.40297 
1 1 1    4    0    1 o  556.898   8.6311  1780.08   55.010  1723.81   77.354  1837.66   78.245  547.154   12.353  565.005   12.101 -17.85193 17.29224 
1 1 1    4    0    2 o  110.927   0.5877   70.412   0.7461   62.327   1.0055   80.315   1.1128  104.364   0.8419  118.470   0.8208 -14.10619 1.175756 
1 1 1    4    0    3 o  189.393   0.7372  205.261   1.5978  205.268   1.5987  198.704   48.697  189.397   0.7376  182.841   23.839 6.555511 23.85033 
1 1 1    4    0    4 o  388.459   5.4097  864.559   24.050  882.590   34.167  846.852   33.859  392.251   7.6111  384.217   7.7002 8.034607 10.82689 
1 1 1    4    0    5 o  225.421   1.8265  290.818   4.7120  266.977   6.0236  328.411   7.5640  215.970   2.4371  239.524   2.7593 -23.55409 3.681452 
1 1 1    4    0    6 o  174.206   0.5011  173.661   0.9991  174.170   1.3816  173.102   1.4464  174.461   0.6920  173.925   0.7266 0.5359802 1.003422 
1 1 1    4    0    7 f  188.803   0.5119  203.983   1.1062  202.610   1.5008  205.616   1.6368  188.166   0.6969  189.556   0.7545 -1.390366 1.027137 
1 1 1    4    0    8 o  456.204   6.7508  1194.21   35.246  1134.91   49.386  1255.77   50.318  444.081   9.7173  467.210   9.4106 -23.12897 13.52720 
1 1 1    4    0    9 o  221.633   1.4851  281.119   3.7668  292.140   5.4003  270.677   5.2568  225.921   2.0886  217.463   2.1122 8.457916 2.970488 
1 1 1    4    0   10 o  359.651   4.9994  741.036   20.578  696.648   28.685  788.097   29.536  348.496   7.1921  370.693   6.9621 -22.19675 10.00988 
1 1 1    4    0   11 o  261.000   2.5164  389.901   7.5165  395.822   10.598  383.908   10.662  262.945   3.5219  258.955   3.5976 3.990051 5.034524 
1 1 1    4    0   12 o  620.067   9.3503  2206.16   66.354  2129.30   93.291  2284.84   94.395  608.295   13.401  630.201   13.088 -21.90674 18.73160 
1 1 1    4    0   13 o  685.880   10.180  2699.74   79.911  2491.80  111.396  2920.20  114.699  657.878   14.795  712.398   14.068 -54.51935 20.41611 
1 1 1    4    0   14 o  445.050   9.0951  1135.97   46.325  1100.62  198.968  1137.99   47.634  427.055   41.222  445.419   9.3444 -18.36359 42.26811 
1 1 1    4    0   15 o  436.033   8.4295  1090.23   42.065  1100.00   43.221  914.914  183.115  437.960   8.6230  388.006   41.902 49.95407 42.78032 
1 1 1    4    0   16 o  785.536   18.893  3575.57  169.851   0.0000   0.0000  3575.57  169.851  ?   ?   785.536   18.893 0.000000 18.89316 
1 1 1    4    0   17 o   97.087   1.0286   53.940   1.1429   30.858   16.690   54.049   1.1456   71.732   19.719   97.185   1.0300 -25.45281 19.74548 
1 1 1    4    0   18 o  232.180   3.1811  308.626   8.4528  260.101   29.740  312.891   8.8164  212.072   12.306  233.775   3.2953 -21.70282 12.73998 
1 1 1    4    0   19 o  207.693   2.2204  246.907   5.2777  217.965   23.467  248.449   5.4165  194.257   10.596  208.339   2.2717 -14.08141 10.83642 
1 1 1    4    0   21 o   65.856   4.1704   24.959   3.1270   36.943   37.559   24.875   3.1379   82.678   30.322   65.744   4.1923 16.93469 30.60996 
1 1 1    4    0   22 o  204.904   2.4532  240.462   5.7528   0.0000   0.0000  240.462   5.7528  ?   ?   204.904   2.4532 0.000000 2.453204 
1 1 1    4    0   23 o  181.001   33.512  234.689   66.863  234.689   66.863   0.0000   0.0000  181.001   33.512  ?   ?  0.000000 33.51199 
1 1 1    4    0   25 o  112.209   3.0423   72.281   3.9069   72.259   52.403   72.281   3.9178   91.381   35.303  112.208   3.0509 -20.82656 35.43497 
1 1 1    4    0   26 o  176.035   2.9163  177.975   5.8753  155.676   66.723  178.149   5.8983  117.959   40.705  176.119   2.9263 -58.16039 40.81049 
1 1 1    4    1    0 o  568.478   8.3476  1854.45   54.309  1874.12   76.971  1834.95   76.639  570.691   11.785  564.675   11.859 6.015320 16.71907 
1 1 1    4    1    1 o  578.364   12.483  1925.41   82.624  1895.36  329.522  1927.42   85.351  544.969   53.525  578.554   12.890 -33.58405 55.05500 
1 1 1    4    1    2 o  115.798   0.5797   76.732   0.7682   96.004   1.1350   60.441   1.0435  129.525   0.7657  102.772   0.8872 26.75317 1.171914 
1 1 1    4    1    3 o  223.048   1.3435  284.704   3.4296  286.738   4.7649  282.519   4.9401  223.836   1.8601  222.182   1.9428 1.654099 2.689664 
1 1 1    4    1    4 o  384.416   6.7959  847.164   29.898  847.164   29.898   0.0000   0.0000  384.416   6.7959  ?   ?  0.000000 6.795900 
1 1 1    4    1    5 o  238.056   2.0762  324.345   5.6565  332.705   8.0372  316.139   7.9623  241.082   2.9130  235.002   2.9605 6.080139 4.153350 
1 1 1    4    1    6 o  265.868   4.3469  404.854   13.226   0.0000   0.0000  404.854   13.226  ?   ?   265.868   4.3469 0.000000 4.346873 
1 1 1    4    1    7 o  199.123   1.0654  226.902   2.4280  213.512   2.8680  260.780   4.5618  193.155   1.2974  213.457   1.8673 -20.30200 2.273817 
1 1 1    4    1    8 o  296.575   3.5459  503.693   12.035  517.685   17.115  490.004   16.928  300.555   4.9756  292.402   5.0587 8.152954 7.095539 
1 1 1    4    1    9 o  231.617   2.1379  307.062   5.6671  284.229   7.4478  338.461   8.7337  222.813   2.9207  243.133   3.1387 -20.32005 4.287471 
1 1 1    4    1   10 o  228.062   1.8797  297.680   4.9062  313.563   7.0654  282.889   6.8181  234.048   2.6378  222.304   2.6799 11.74364 3.760255 
1 1 1    4    1   11 f  188.764   0.5583  203.897   1.2061  199.975   1.5258  210.430   1.9693  186.939   0.7132  191.762   0.8973 -4.823196 1.146220 
1 1 1    4    1   12 o   58.824   1.6805   19.802   1.1313   30.066   28.833   19.786   1.1322   76.019   26.728   58.800   1.6825 17.21899 26.78104 
1 1 1    4    1   13 o  707.116   15.451  2881.12  125.042  2888.29  129.546  2783.40  478.377  707.820   15.992  656.738   64.479 51.08221 66.43237 
1 1 1    4    1   14 o  399.825   7.9264  916.381   36.270   0.0000   0.0000  916.381   36.270  ?   ?   399.825   7.9264 0.000000 7.926360 
1 1 1    4    1   15 o  264.937   3.0872  401.772   9.3606  410.941   14.441  395.128   12.293  267.892   4.7102  262.709   4.0886 5.183105 6.237245 
1 1 1    4    1   16 o  325.247   4.4165  605.763   16.440  651.282   25.334  572.653   21.607  337.100   6.5666  316.140   5.9719 20.96039 8.875992 
1 1 1    4    1   17 o   62.860   1.5272   22.613   1.0987   27.903   15.482   22.586   1.1015   68.308   19.073   62.823   1.5320 5.484955 19.13486 
1 1 1    4    1   18 o  181.662   0.9117  188.850   1.8955   96.112   27.832  189.282   1.9000  126.925   19.807  181.870   0.9128 -54.94518 19.82765 
1 1 1    4    1   19 o   80.838   4.2826   37.540   3.9480   16.516   21.021   38.309   4.0195   60.302   22.577   81.661   4.3162 -21.35958 22.98626 
1 1 1    4    1   20 o  137.663   1.1366  108.453   1.7907  131.482   48.864  108.422   1.7919  144.287   30.543  137.643   1.1375 6.644135 30.56458 
1 1 1    4    1   21 o  137.168   57.870  115.282  155.563   0.0000   0.0000  115.282  155.563  ?   ?   137.168   57.870 0.000000 57.87033 
1 1 1    4    1   22 o  171.603   1.0482  168.535   2.0586  118.209   49.780  168.621   2.0603  130.740   33.206  171.647   1.0488 -40.90666 33.22248 
1 1 1    4    1   23 o   18.371   8.8209  -7.6878   5.3820   16.427   40.821  -8.1144   5.4294   69.473   29.496   18.234   8.7819 51.23900 30.77509 
1 1 1    4    1   24 o   24.979   11.175  -2.4211   6.5600 -24.2113   41.970  -1.8754   6.6416   54.766   25.813   25.632   11.370 29.13402 28.20607 
1 1 1    4    1   26 o   94.012   5.5101   51.461   5.9025   36.234   55.469   51.635   5.9362   72.234   32.393   94.165   5.5327 -21.93097 32.86244 
1 1 1    4    2    0 o  294.965   3.5676  498.109   12.043  521.764   17.263  475.678   16.810  301.815   4.9977  288.172   5.0971 13.64285 7.138461 
1 1 1    4    2    1 o  120.984   0.8151   83.760   1.1286   84.991   32.366   83.759   1.1293  118.450   24.677  120.983   0.8156 -2.533096 24.69019 
1 1 1    4    2    2 o  514.260   10.006  1518.83   58.890  1467.32  254.786  1521.74   60.530  486.077   46.363  514.701   10.276 -28.62311 47.48789 
1 1 1    4    2    3 o  661.569   9.8171  2513.41   74.329  2687.27  104.640  2336.35  105.600  683.027   13.386  636.508   14.496 46.51874 19.73177 
1 1 1    4    2    4 o  435.824   6.1648  1088.53   30.749  1070.07   43.391  1107.15   43.580  431.780   8.7808  439.214   8.6699 -7.433868 12.33978 
1 1 1    4    2    5 o  240.157   3.3632  330.196   9.2437  330.196   9.2437   0.0000   0.0000  240.157   3.3632  ?   ?  0.000000 3.363210 
1 1 1    4    2    6 o  177.413   0.5368  180.113   1.0899  208.918   1.6329  156.969   1.4636  191.073   0.7467  165.622   0.7722 25.45094 1.074155 
1 1 1    4    2    7 o  264.165   2.6983  399.480   8.1577  389.997   11.323  409.714   11.763  260.959   3.7913  267.472   3.8428 -6.512482 5.398255 
1 1 1    4    2    8 o  521.584   7.6619  1562.31   45.736  1518.08   64.381  1607.39   64.985  513.190   10.962  528.143   10.751 -14.95325 15.35424 
1 1 1    4    2    9 o  206.470   2.0490  244.000   4.8416  273.224   62.596  243.824   4.8561  212.793   26.260  206.395   2.0559 6.397858 26.34075 
1 1 1    4    2   10 o  168.631   0.8313  162.725   1.6043  125.618   41.898  162.780   1.6055  143.633   26.464  168.659   0.8318 -25.02573 26.47670 
1 1 1    4    2   11 o  219.056   1.9973  274.630   5.0072  274.879   5.0261  241.645   57.793  219.156   2.0039  201.396   25.657 17.75920 25.73494 
1 1 1    4    2   12 o  110.610   0.6607   70.011   0.8364   64.127   1.1106   77.721   1.2713  105.860   0.9167  116.541   0.9532 -10.68082 1.322425 
1 1 1    4    2   13 o  316.516   4.0320  573.548   14.605  573.620   20.652  573.475   20.659  316.459   5.7022  316.419   5.7048 0.4010010E-01 8.065952 
1 1 1    4    2   14 o  332.803   4.3091  634.129   16.412  657.371   23.575  612.271   22.862  338.756   6.0808  326.927   6.1105 11.82858 8.620580 
1 1 1    4    2   15 o  337.396   4.6857  651.853   18.093  673.661   26.361  632.430   24.878  342.867   6.7181  332.221   6.5432 10.64581 9.377934 
1 1 1    4    2   16 o  321.526   4.4217  592.005   16.271  652.133   25.296  549.574   21.250  337.309   6.5527  309.693   5.9955 27.61618 8.881659 
1 1 1    4    2   17 o  319.387   6.1245  584.720   22.387   0.0000   0.0000  584.720   22.387  ?   ?   319.387   6.1245 0.000000 6.124544 
1 1 1    4    2   18 o   77.898   2.6167   34.736   2.3328 -16.5222   24.255   35.215   2.3437   45.133   20.699   78.433   2.6110 -33.29968 20.86333 
1 1 1    4    2   19 o  203.999   1.8808  238.190   4.3911  182.932   60.150  238.486   4.4028  171.010   31.908  204.126   1.8847 -33.11620 31.96318 
1 1 1    4    2   20 o  240.204   11.653  333.750   32.034  333.750   32.034   0.0000   0.0000  240.204   11.653  ?   ?  0.000000 11.65305 
1 1 1    4    2   21 o  112.611   2.9973   72.637   3.8629 -24.0939   17.035   77.881   3.9662   32.592   15.661  116.606   2.9721 -84.01323 15.94076 
1 1 1    4    2   23 o  157.928   1.6316  142.814   2.9490   0.0000   0.0000  142.814   2.9490  ?   ?   157.928   1.6316 0.000000 1.631587 
1 1 1    4    2   24 o  144.670   37.915  182.319   63.535  182.319   63.535   0.0000   0.0000  144.670   37.915  ?   ?  0.000000 37.91473 
1 1 1    4    2   25 o  140.724   3.3964  113.857   5.4700   53.039   56.236  114.438   5.4960   80.161   34.340  141.081   3.4039 -60.92021 34.50826 
1 1 1    4    3    0 o   77.852   1.0074   34.684   0.8976   34.689   0.8981   31.027   24.988   77.858   1.0080   74.646   24.923 3.211792 24.94382 
1 1 1    4    3    1 o   68.149   1.0119   26.577   0.7892   25.689   0.9627   28.396   1.3780   67.000   1.2555   70.440   1.7094 -3.439720 2.120883 
1 1 1    4    3    2 o  604.912   13.733  2108.66   95.074  2317.24  389.841  2095.47   98.034  598.508   57.626  602.868   14.209 -4.359985 59.35210 
1 1 1    4    3    3 o  163.686   0.7920  153.321   1.4836  149.144   47.289  153.325   1.4843  157.128   27.287  163.688   0.7923 -6.560043 27.29827 
1 1 1    4    3    4 o  351.408   6.4246  707.833   25.838  639.305  124.198  710.933   26.416  325.128   33.876  352.164   6.5542 -27.03610 34.50388 
1 1 1    4    3    5 o  381.099   7.7911  833.361   33.981  884.859  161.508  830.976   34.759  379.759   37.657  380.528   7.9815 -0.7685242 38.49403 
1 1 1    4    3    6 o  146.759   25.007  130.376   40.495  130.376   40.495   0.0000   0.0000  146.759   25.007  ?   ?  0.000000 25.00672 
1 1 1    4    3    7 o  156.738   0.5590  140.579   1.0028  128.425   1.3210  157.105   1.5403  149.807   0.7705  165.693   0.8123 -15.88539 1.119594 
1 1 1    4    3    8 o   36.442   4.7378   7.7376   1.9292   7.7483   1.9367   6.3678   21.912   36.465   4.7539   53.947   22.150 -17.48166 22.65441 
1 1 1    4    3    9 o  111.015   0.8596   70.526   1.0922   70.487   1.0927  109.003   34.438  110.984   0.8603  134.154   23.274 -23.16958 23.29029 
1 1 1    4    3   10 o  342.256   4.6083  670.986   18.050  645.766   25.222  697.466   25.844  335.586   6.5671  348.771   6.4748 -13.18472 9.222200 
1 1 1    4    3   11 f  466.008   6.7688  1244.90   36.100  1285.23   51.309  1205.37   50.800  473.089   9.4767  458.117   9.6892 14.97101 13.55316 
1 1 1    4    3   12 o  537.004   8.3409  1653.98   51.261  1627.06   72.304  1681.20   72.686  531.981   11.876  540.787   11.744 -8.805847 16.70225 
1 1 1    4    3   13 o  383.981   5.3382  844.428   23.459  833.590   33.090  855.379   33.262  381.341   7.5820  386.298   7.5236 -4.956848 10.68135 
1 1 1    4    3   14 o  348.670   4.8306  696.153   19.276  713.932   27.678  679.407   26.861  352.968   6.8517  344.330   6.8164 8.637909 9.664844 
1 1 1    4    3   15 o  511.262   7.5622  1498.61   44.248  1515.32   63.008  1482.35   62.152  513.607   10.719  507.994   10.691 5.612610 15.13903 
1 1 1    4    3   16 o  250.294   3.1683  358.631   9.0756  351.758   16.570  361.576   10.847  247.762   5.8439  251.298   3.7717 -3.536209 6.955293 
1 1 1    4    3   17 o  439.341   9.1982  1109.08   46.249  1126.84  203.745  1108.11   47.488  423.810   42.583  439.099   9.4499 -15.28867 43.61858 
1 1 1    4    3   18 o   47.166   22.402 -38.8236   32.775 -37.9359   32.841 -260.3293  518.780   47.476   22.513  170.564   83.018 -123.0881 86.01658 
1 1 1    4    3   21 o   94.494   2.5787   51.137   2.7888   76.975   16.237   50.351   2.8308  114.216   12.633   93.764   2.6380 20.45179 12.90587 
1 1 1    4    3   22 o  114.101   34.481   94.137   48.835   94.137   48.835   0.0000   0.0000  114.101   34.481  ?   ?  0.000000 34.48079 
1 1 1    4    3   23 o  134.092   1.6245  102.963   2.4930  113.721   51.912  102.939   2.4959  118.988   35.459  134.076   1.6266 -15.08755 35.49655 
1 1 1    4    3   24 o  129.534   2.5902   96.248   3.8399   82.879   55.277   96.313   3.8492   94.935   36.366  129.577   2.5956 -34.64163 36.45893 
1 1 1    4    3   26 o   41.081   13.606   10.521   7.4519  -0.3985   62.927   10.676   7.5047   61.842   29.813   41.332   13.652 20.51011 32.79007 
1 1 1    4    4    0 o  313.661   3.8090  563.323   13.673  588.581   19.602  539.386   19.082  320.519   5.3436  306.826   5.4342 13.69333 7.621353 
1 1 1    4    4    1 o  433.086   9.1932  1076.99   45.566  1076.99   45.566   0.0000   0.0000  433.086   9.1932  ?   ?  0.000000 9.193176 
1 1 1    4    4    2 o  228.113   3.1094  297.879   8.1176  297.331   8.1706  339.696   71.387  227.903   3.1326  238.914   26.558 -11.01106 26.74192 
1 1 1    4    4    3 o   60.315   1.2721   20.818   0.8781   20.818   0.8781   0.0000   0.0000   60.315   1.2721  ?   ?  0.000000 1.272130 
1 1 1    4    4    4 o  217.721   2.7804  271.343   6.9279  270.647   6.9624  341.064   69.664  217.441   2.7978  239.345   25.842 -21.90367 25.99348 
1 1 1    4    4    5 o  522.334   11.162  1570.77   66.725  1571.55   68.806  1558.42  273.359  522.364   11.510  491.865   49.222 30.49884 50.54974 
1 1 1    4    4    6 o  219.493   2.2220  275.759   5.5818  275.944   5.6067  255.147   59.186  219.567   2.2312  206.057   25.653 13.50937 25.74999 
1 1 1    4    4    7 f   39.298   6.2465   9.0761   2.7153   9.0761   2.7153   0.0000   0.0000   39.298   6.2465  ?   ?  0.000000 6.246543 
1 1 1    4    4    8 o  290.698   3.3460  483.901   11.132  487.078   15.661  480.657   15.826  291.553   4.6935  289.618   4.7748 1.934845 6.695337 
1 1 1    4    4    9 o  259.342   2.8840  385.048   8.5599  392.387   12.075  377.635   12.137  261.743   4.0309  256.770   4.1301 4.973145 5.771110 
1 1 1    4    4   10 o  297.751   3.7222  507.632   12.684  495.200   17.663  520.870   18.226  293.991   5.2496  301.512   5.2818 -7.521423 7.446799 
1 1 1    4    4   11 o  667.110   10.498  2557.25   80.148  2580.85  113.574  2533.83  113.119  668.797   14.838  662.647   14.916 6.150208 21.03966 
1 1 1    4    4   12 o  260.996   3.0151  389.912   9.0061  352.930   12.187  434.405   13.368  248.272   4.2892  275.444   4.2406 -27.17223 6.031574 
1 1 1    4    4   13 o  440.665   6.1522  1112.49   31.027  1103.24   43.847  1121.77   43.910  438.568   8.7358  442.242   8.6758 -3.674469 12.31194 
1 1 1    4    4   14 o  294.593   3.7839  496.834   12.757  534.997   18.831  464.465   17.343  305.627   5.3839  284.772   5.3215 20.85522 7.569981 
1 1 1    4    4   15 o  724.044   11.131  3013.32   92.232  3061.93  131.060  2965.63  129.819  728.240   15.725  716.654   15.828 11.58545 22.31179 
1 1 1    4    4   16 o  310.429   4.2923  551.882   15.249  605.229   23.941  515.466   19.781  324.920   6.4384  299.914   5.7630 25.00644 8.640881 
1 1 1    4    4   17 o  287.485   4.3380  473.401   14.273  446.876   24.854  486.453   17.434  279.007   7.7835  291.355   5.2284 -12.34814 9.376554 
1 1 1    4    4   18 o  516.312   11.921  1538.94   70.440   0.0000   0.0000  1538.94   70.440  ?   ?   516.312   11.921 0.000000 11.92090 
1 1 1    4    4   19 o  213.062   2.8760  259.927   7.0127   0.0000   0.0000  259.927   7.0127  ?   ?   213.062   2.8760 0.000000 2.875964 
1 1 1    4    4   21 o  129.849   11.748   99.088   17.269   99.088   17.269   0.0000   0.0000  129.849   11.748  ?   ?  0.000000 11.74794 
1 1 1    4    4   22 o  123.977   2.8251   88.100   4.0084  -2.4839   16.462   93.809   4.1328   40.993   18.055  127.931   2.8227 -86.93736 18.27468 
1 1 1    4    4   23 o   80.266   6.2364   37.521   5.6838   15.819   48.278   37.826   5.7236   69.970   30.864   80.590   6.2547 -10.61940 31.49123 
1 1 1    4    4   24 o   53.552   11.663   17.910   6.9455   19.207   51.645   17.886   7.0091   68.685   30.989   53.482   11.771 15.20238 33.14929 
1 1 1    4    4   25 o   53.258   11.202   17.813   6.6111   15.207   55.181   17.851   6.6591   65.193   30.360   53.290   11.271 11.90257 32.38442 
1 1 1    4    4   26 o   76.491   8.5272   35.398   7.3377   20.325   65.915   35.587   7.3836   63.744   30.675   76.682   8.5596 -12.93776 31.84670 
1 1 1    4    5    0 o  125.302   0.5687   89.845   0.8155   81.546   1.1077   99.666   1.2051  119.374   0.8108  131.973   0.7979 -12.59825 1.137525 
1 1 1    4    5    1 o   74.957   0.8215   32.152   0.7047   39.696   0.9321   22.083   1.0768   83.288   0.9779   62.119   1.5146 21.16873 1.802840 
1 1 1    4    5    2 o  155.947   0.5468  139.165   0.9759  153.677   1.4120  125.892   1.3504  163.876   0.7529  148.323   0.7955 15.55310 1.095278 
1 1 1    4    5    3 o   89.915   0.7422   46.264   0.7638   49.994   1.0276   41.660   1.1417   93.468   0.9607   85.322   1.1692 8.145737 1.513238 
1 1 1    4    5    4 o  155.597   0.5957  138.541   1.0608  138.669   1.3828  138.357   1.6536  155.668   0.7762  155.492   0.9292 0.1758118 1.210752 
1 1 1    4    5    5 o  446.322   6.4992  1142.53   33.197  1121.60   46.713  1163.88   47.187  441.696   9.2409  449.962   9.1633 -8.266327 13.01386 
1 1 1    4    5    6 o  100.435   0.7456   57.724   0.8571   53.011   1.1424   63.791   1.2962   96.247   1.0371  105.580   1.0728 -9.332626 1.492131 
1 1 1    4    5    7 o   89.910   0.7454   46.260   0.7670   50.163   0.9849   40.246   1.2225   93.626   0.9192   83.860   1.2738 9.766182 1.570812 
1 1 1    4    5    8 o  178.878   0.7867  183.105   1.6105  183.105   1.6105   0.0000   0.0000  178.878   0.7867  ?   ?  0.000000 0.7867124 
1 1 1    4    5    9 o  189.507   0.6766  205.507   1.4675  199.904   1.7029  221.680   2.8930  186.904   0.7961  196.816   1.2844 -9.911819 1.511091 
1 1 1    4    5   10 o  271.303   3.0517  421.354   9.4752  404.238   13.062  440.364   13.765  265.684   4.2958  277.300   4.3375 -11.61581 6.104788 
1 1 1    4    5   11 o  490.391   7.4953  1378.93   42.066  1435.77   59.855  1323.46   59.132  499.910   10.462  479.905   10.766 20.00507 15.01223 
1 1 1    4    5   12 o  627.865   9.6282  2262.67   69.184  2113.67   96.769  2418.47   98.950  605.828   13.957  648.217   13.338 -42.38965 19.30554 
1 1 1    4    5   13 o  218.167   1.9831  272.397   4.9514  277.417   7.3071  268.135   6.7327  220.153   2.9002  216.442   2.7180 3.710678 3.974724 
1 1 1    4    5   14 o  127.608   0.9720   93.184   1.4195   77.695   38.533   93.205   1.4205  112.812   29.508  127.623   0.9725 -14.81099 29.52436 
1 1 1    4    5   15 o  689.740   14.824  2746.29  117.016  2762.47  121.208  2524.46  448.786  691.566   15.314  612.627   65.003 78.93909 66.78229 
1 1 1    4    5   16 f  138.557   0.9977  109.862   1.5820  184.136   11.826  108.509   1.5964  179.240   5.7653  137.701   1.0130 41.53865 5.853573 
1 1 1    4    5   17 o  284.757   5.1481  464.708   16.777   0.0000   0.0000  464.708   16.777  ?   ?   284.757   5.1481 0.000000 5.148095 
1 1 1    4    5   18 o  153.040   1.1259  134.033   1.9719  154.917   25.710  133.910   1.9777  162.885   13.926  152.969   1.1297 9.916107 13.97164 
1 1 1    4    5   20 o   83.949   5.4265   40.626   5.1856   5.5568   21.563   42.779   5.3424   52.456   21.796   86.151   5.4465 -33.69495 22.46617 
1 1 1    4    5   21 o   98.655   4.3170   55.864   4.8741   29.992   48.557   56.127   4.8989   81.145   33.105   98.887   4.3287 -17.74161 33.38665 
1 1 1    4    5   22 o  119.313   15.103   87.120   20.161   89.737   20.344 -56.1480  150.519  121.170   14.990   89.164   43.680 32.00603 46.18060 
1 1 1    4    5   23 o   78.575   5.9702   35.967   5.3285   38.889   50.921   35.934   5.3580   77.315   32.887   78.531   6.0071 -1.215416 33.43123 
1 1 1    4    5   25 o  122.045   3.7272   85.910   5.2060   73.596   61.503   85.998   5.2247   78.556   34.734  122.105   3.7388 -43.54858 34.93448 
1 1 1    4    5   26 o   86.027   7.1269   44.171   6.9535   71.294   66.934   43.875   6.9914   70.242   32.947   85.704   7.1945 -15.46188 33.72316 
1 1 1    4    6    0 o  190.723   0.8496  208.156   1.8544  217.572   2.6455  199.062   2.6001  194.985   1.1855  186.506   1.2181 8.478821 1.699819 
1 1 1    4    6    1 o  261.470   2.5862  391.347   7.7390  406.869   11.006  376.169   10.884  266.561   3.6078  256.302   3.7105 10.25876 5.175362 
1 1 1    4    6    2 o  165.499   0.5881  156.736   1.1139  143.761   1.4526  175.255   1.7355  158.500   0.8008  175.002   0.8665 -16.50186 1.179895 
1 1 1    4    6    3 o  224.441   2.0193  288.315   5.1867  271.260   6.9015  310.449   7.8623  217.680   2.7703  232.868   2.9501 -15.18733 4.046949 
1 1 1    4    6    4 o  368.860   5.1916  779.750   21.916  748.542   30.697  812.195   31.299  361.115   7.4276  376.180   7.2701 -15.06519 10.39346 
1 1 1    4    6    5 o  543.794   8.1851  1698.97   50.940  1686.38   72.052  1711.56   72.028  540.663   11.644  544.718   11.554 -4.054138 16.40395 
1 1 1    4    6    6 o  320.413   3.8285  588.012   14.039  614.147   20.073  562.985   19.642  327.313   5.3586  313.370   5.4770 13.94250 7.662336 
1 1 1    4    6    7 o  141.076   0.5897  113.889   0.9522  116.230   1.2443  110.581   1.4790  142.517   0.7629  139.010   0.9297 3.507446 1.202621 
1 1 1    4    6    8 o  354.954   4.9271  721.906   20.015  731.850   28.298  711.952   28.313  357.162   6.9230  352.260   7.0230 4.902008 9.861584 
1 1 1    4    6    9 o  150.007   0.8216  128.767   1.4105  128.767   1.4105   0.0000   0.0000  150.007   0.8216  ?   ?  0.000000 0.8215824 
1 1 1    4    6   10 o  167.813   0.6038  161.148   1.1596  167.835   1.6212  154.143   1.6593  171.258   0.8272  164.124   0.8834 7.134476 1.210185 
1 1 1    4    6   11 o  455.126   6.7596  1187.20   35.209  1109.65   49.139  1269.01   50.473  439.630   9.7665  470.201   9.3795 -30.57053 13.54101 
1 1 1    4    6   12 o  547.508   11.522  1722.77   72.197  1627.23  289.521  1729.11   74.552  510.831   50.170  548.440   11.878 -37.60864 51.55695 
1 1 1    4    6   13 f  159.561   1.1091  145.693   2.0253  145.691   2.0267  146.870   53.935  159.560   1.1099  155.085   31.464 4.475006 31.48317 
1 1 1    4    6   14 o  305.352   4.0532  533.868   14.164  560.809   20.897  510.971   19.265  312.860   5.8362  298.647   5.6366 14.21243 8.113725 
1 1 1    4    6   15 o  409.850   5.7913  962.661   27.165  1047.89   39.696  887.605   37.253  427.297   8.1175  393.240   8.2776 34.05737 11.59363 
1 1 1    4    6   17 o  437.861   9.6927  1103.66   48.571   0.0000   0.0000  1103.66   48.571  ?   ?   437.861   9.6927 0.000000 9.692742 
1 1 1    4    6   18 o  206.691   2.5571  244.584   6.0486  201.409   22.271  248.022   6.2849  186.538   10.475  208.135   2.6385 -21.59634 10.80181 
1 1 1    4    6   19 o  172.370   1.4948  170.053   2.9488  139.693   24.083  170.515   2.9711  154.266   13.786  172.604   1.5041 -18.33739 13.86766 
1 1 1    4    6   20 o  165.718   2.5605  157.281   4.8562  204.001   69.290  157.051   4.8681  172.518   36.247  165.596   2.5687 6.921463 36.33772 
1 1 1    4    6   21 o  154.522   2.8388  136.845   5.0202   19.903   16.421  148.902   5.2726   58.484   20.193  161.183   2.8583 -102.6993 20.39420 
1 1 1    4    6   22 o  111.274   3.5879   71.118   4.5690  111.953   17.860   68.258   4.7263  136.824   11.513  108.990   3.7891 27.83407 12.12021 
1 1 1    4    6   23 o   72.349   7.2454   30.874   5.9185   0.0000   0.0000   30.874   5.9185  ?   ?    72.349   7.2454 0.000000 7.245372 
1 1 1    4    6   24 o  126.788   4.0477   92.774   5.8734   30.850   59.739   93.378   5.9020   69.232   32.015  127.199   4.0543 -57.96665 32.27083 
1 1 1    4    6   25 o  118.179   3.9864   80.749   5.3916   37.573   64.231   81.056   5.4107   66.257   31.438  118.401   3.9930 -52.14452 31.69092 
1 1 1    4    7    0 o  291.422   3.2188  486.263   10.735  482.450   15.026  490.240   15.343  290.193   4.5244  292.522   4.5832 -2.328949 6.440130 
1 1 1    4    7    1 o  143.229   0.6001  117.393   0.9836  119.261   1.3044  114.929   1.4976  144.363   0.7895  141.717   0.9234 2.646988 1.214896 
1 1 1    4    7    2 o  210.142   1.7224  252.737   4.1424  239.744   5.4288  270.845   6.4090  204.655   2.3179  217.517   2.5745 -12.86171 3.464205 
1 1 1    4    7    3 o  206.175   1.2306  243.264   2.9037  242.896   3.9966  243.676   4.2258  206.010   1.6951  206.339   1.7895 -0.3285522 2.464904 
1 1 1    4    7    4 o  300.699   3.2857  517.745   11.307  504.087   15.700  532.465   16.298  296.610   4.6250  304.841   4.6717 -8.230804 6.573811 
1 1 1    4    7    5 o  232.876   2.1990  310.418   5.8606  297.719   7.9687  325.380   8.6496  228.032   3.0535  238.385   3.1704 -10.35280 4.401729 
1 1 1    4    7    6 f  263.177   3.0060  396.546   9.0539  365.232   12.257  434.155   13.432  252.505   4.2413  275.300   4.2633 -22.79494 6.013673 
1 1 1    4    7    7 o  423.439   6.0612  1028.01   29.373  1027.69   41.466  1028.32   41.614  422.965   8.5663  423.089   8.5943 -0.1230469 12.13438 
1 1 1    4    7    8 o  463.361   6.9446  1231.28   36.827  1153.66   51.463  1312.73   52.721  447.987   10.038  477.960   9.6382 -29.97214 13.91580 
1 1 1    4    7    9 o  180.874   0.6048  187.209   1.2520  208.551   1.8026  167.316   1.7403  190.905   0.8251  170.993   0.8893 19.91153 1.213078 
1 1 1    4    7   10 o  444.707   43.704  1218.11  219.555  1218.11  219.555   0.0000   0.0000  444.707   43.704  ?   ?  0.000000 43.70376 
1 1 1    4    7   11 o  277.768   4.8146  441.847   15.305  441.831   15.511  442.430   94.224  277.760   4.8796  272.190   30.789 5.570709 31.17327 
1 1 1    4    7   12 o  110.628   0.8877   70.034   1.1239   63.187   1.6431   76.053   1.5407  105.079   1.3663  115.283   1.1677 -10.20371 1.797322 
1 1 1    4    7   13 o   66.146   3.4542   25.116   2.6058   48.359   5.5567   18.563   2.9503   91.729   5.3159   56.751   4.5816 34.97851 7.017839 
1 1 1    4    7   14 o   56.714   2.1754   18.409   1.4119   48.171   7.1965   17.218   1.4399   91.397   6.9317   54.847   2.2940 36.55029 7.301399 
1 1 1    4    7   15 o  382.275   5.5146  837.515   24.126  873.275   35.088  805.448   33.227  390.039   7.8605  374.602   7.7505 15.43689 11.03893 
1 1 1    4    7   16 o  346.411   5.1016  687.761   20.225  679.055   30.032  694.986   27.360  343.877   7.6311  348.004   6.8697 -4.126556 10.26777 
1 1 1    4    7   17 o   93.676   1.6904   50.224   1.8123  217.475   21.033   48.973   1.8191  194.326   9.4573   92.502   1.7183 101.8246 9.612163 
1 1 1    4    7   18 o  103.580   3.8562   61.473   4.5712  -5.3962   47.385   62.101   4.5927   69.675   30.662  104.108   3.8546 -34.43304 30.90347 
1 1 1    4    7   19 o   48.860   21.951  -9.5492   25.592 -11.6361   25.717  202.691  259.347   48.116   21.774  155.942   69.980 -107.8255 73.28934 
1 1 1    4    7   23 o   15.812   7.9811 -21.7072   6.8421 -126.6951   19.005  -6.0728   7.3339  ?   ?    23.598   11.016 0.000000 11.01562 
1 1 1    4    7   24 o  102.583   5.4634   61.458   6.3910   0.0000   0.0000   61.458   6.3910  ?   ?   102.583   5.4634 0.000000 5.463428 
1 1 1    4    7   25 o   74.177   7.5897   33.148   6.3523   64.679   63.008   32.824   6.3848   68.143   31.964   73.769   7.6750 -5.625793 32.87220 
1 1 1    4    8    0 o  111.772   0.7369   71.491   0.9426   86.178   1.2573   52.635   1.4245  122.717   0.8952   95.904   1.2979 26.81341 1.576661 
1 1 1    4    8    1 o  126.757   0.7043   91.945   1.0217   91.478   1.3450   92.582   1.5709  126.434   0.9295  127.193   1.0791 -0.7599030 1.424276 
1 1 1    4    8    2 o  321.302   4.2746  591.354   15.718  603.313   22.292  579.529   22.166  324.370   6.0051  317.903   6.0926 6.467468 8.554583 
1 1 1    4    8    3 o  158.678   0.6238  144.082   1.1327  139.723   1.4665  150.528   1.7834  156.258   0.8201  162.186   0.9608 -5.928238 1.263202 
1 1 1    4    8    4 o   88.756   0.9335   45.080   0.9482   47.727   1.2451   41.425   1.4630   91.324   1.1913   85.078   1.5026 6.245277 1.917560 
1 1 1    4    8    5 o   92.132   0.8709   48.575   0.9183   48.168   1.0947   49.541   1.6868   91.745   1.0426   93.040   1.5841 -1.295052 1.896431 
1 1 1    4    8    6 o  635.508   9.5851  2321.25   69.714  2243.39   97.917  2401.28   99.276  623.323   13.726  644.999   13.449 -21.67657 19.21671 
1 1 1    4    8    7 o  336.699   4.2630  649.216   16.427  645.450   23.138  653.044   23.325  335.591   6.0244  337.559   6.0378 -1.967102 8.529243 
1 1 1    4    8    8 o  398.033   7.9093  908.793   36.029  866.084  164.073  910.957   36.931  376.610   38.613  398.483   8.0981 -21.87271 39.45276 
1 1 1    4    8    9 o  586.397   12.564  1978.80   84.320  1975.81   86.874  2027.53  350.268  585.848   12.957  563.658   54.999 22.19025 56.50478 
1 1 1    4    8   10 o  205.056   1.5999  240.630   3.7546  252.041   5.0016  225.898   5.6831  209.855   2.0825  198.667   2.4995 11.18803 3.253383 
1 1 1    4    8   11 o  310.126   33.554  576.811  117.191  576.811  117.191   0.0000   0.0000  310.126   33.554  ?   ?  0.000000 33.55359 
1 1 1    4    8   12 o  676.156   10.632  2626.56   82.272  2607.73  116.327  2645.41  116.374  672.366   15.117  677.243   15.015 -4.876282 21.30661 
1 1 1    4    8   13 o  165.020   0.8657  155.831   1.6350  208.484   6.0839  151.732   1.6975  190.847   2.7855  162.835   0.9109 28.01180 2.930637 
1 1 1    4    8   14 o  341.303   4.7286  667.297   18.470  676.577   26.910  659.031   25.397  343.464   6.8461  339.014   6.5458 4.449646 9.471883 
1 1 1    4    8   15 o  338.355   4.6290  655.924   17.925  743.884   27.276  589.064   23.781  360.095   6.6187  320.456   6.4843 39.63937 9.265694 
1 1 1    4    8   16 o  176.281   1.6522  177.852   3.3333  115.196   15.187  181.024   3.4166  141.142   9.4564  177.845   1.6786 -36.70311 9.604218 
1 1 1    4    8   17 o  257.598   4.5397  380.354   13.383  421.674   95.302  379.522   13.517  258.683   32.938  257.312   4.5902 1.371277 33.25655 
1 1 1    4    8   18 o  168.862   12.357  166.538   23.715  165.389   23.819  296.711  253.506  168.247   12.459  175.051   73.865 -6.804352 74.90857 
1 1 1    4    8   19 o  191.384   2.3833  209.755   5.2200  214.134   26.455  209.577   5.3247  191.179   12.155  191.300   2.4321 -0.1204224 12.39549 
1 1 1    4    8   20 o  136.986   3.3492  107.620   5.2507   18.622   19.141  114.862   5.4602   58.727   21.630  141.518   3.3713 -82.79106 21.89077 
1 1 1    4    8   21 o   74.130   7.2526   32.227   6.0742   45.025   18.217   30.627   6.4429   82.681   19.558   72.072   7.9430 10.60815 21.10921 
1 1 1    4    8   22 o  108.285   4.2874   67.617   5.3133 -28.9750   18.239   76.575   5.5542   31.347   15.324  115.250   4.2109 -83.90250 15.89235 
1 1 1    4    8   23 o  142.191   3.7307  116.592   6.0711   82.187   19.376  120.337   6.3930  111.916   15.547  144.416   3.8681 -32.49944 16.02125 
1 1 1    4    8   24 f   73.635   33.870   80.091   65.596   97.483   70.570 -30.3916  177.867   76.523   35.174   64.480   33.150 12.04391 48.33323 
1 1 1    4    8   25 o  108.191   6.7274   69.899   8.2887   0.0000   0.0000   69.899   8.2887  ?   ?   108.191   6.7274 0.000000 6.727443 
1 1 1    4    9    0 f  133.075   0.7125  101.337   1.0852  102.376   1.4367   99.958   1.6558  133.754   0.9385  132.164   1.0947 1.589890 1.441978 
1 1 1    4    9    1 o  253.171   2.8227  366.904   8.1784  366.425   11.324  367.426   11.824  252.964   3.9115  253.301   4.0789 -0.3376160 5.651304 
1 1 1    4    9    2 o  311.487   3.5264  555.518   12.571  568.318   17.826  542.855   17.730  314.968   4.9452  307.825   5.0328 7.142975 7.055815 
1 1 1    4    9    3 o  274.826   3.2831  432.412   10.326  436.717   14.539  428.029   14.668  276.126   4.6009  273.360   4.6886 2.765594 6.568949 
1 1 1    4    9    4 f  169.708   0.6293  164.809   1.2222  152.250   1.5949  182.682   1.9026  163.112   0.8544  178.672   0.9304 -15.55946 1.263193 
1 1 1    4    9    5 o  316.198   6.0239  572.977   21.799  595.678  118.715  572.185   22.176  313.894   33.567  315.971   6.1325 -2.077606 34.12235 
1 1 1    4    9    6 o  781.653   12.273  3516.89  109.794  3543.94  152.659  3487.90  158.026  782.519   17.046  775.914   17.796 6.605286 24.64272 
1 1 1    4    9    7 o  497.608   10.406  1422.61   59.263  1426.01   61.063  1367.53  245.910  498.142   10.711  468.680   46.458 29.46225 47.67677 
1 1 1    4    9    8 o  199.284   1.2806  227.268   2.9206  227.398   3.7287  227.061   4.6978  199.337   1.6345  199.184   2.0608 0.1531677 2.630289 
1 1 1    4    9    9 o  100.054   0.8855   57.286   1.0140   65.929   1.4191   48.271   1.4494  107.336   1.1552   91.843   1.3789 15.49259 1.798891 
1 1 1    4    9   10 o  431.321   6.7096  1066.15   33.121  1026.53   46.469  1107.06   47.219  422.901   9.6013  439.203   9.3941 -16.30264 13.43254 
1 1 1    4    9   11 o  259.445   2.9886  385.296   8.8737  384.905   12.581  385.683   12.518  259.272   4.2400  259.535   4.2143 -0.2629089 5.978177 
1 1 1    4    9   12 o  485.154   48.607  1482.21  266.251  1482.21  266.251   0.0000   0.0000  485.154   48.607  ?   ?  0.000000 48.60651 
1 1 1    4    9   13 o   54.547   5.6394   17.233   3.4697   20.094   7.9680   16.564   3.8543   57.960   12.388   53.365   6.4412 4.595516 13.96234 
1 1 1    4    9   14 o  207.047   2.1208  245.368   5.0254  241.703   10.763  246.389   5.6830  205.400   4.5784  207.471   2.3934 -2.070389 5.166273 
1 1 1    4    9   15 o  187.674   1.3469  201.572   2.8930  146.433   55.335  201.723   2.8970  152.130   32.751  187.745   1.3483 -35.61450 32.77911 
1 1 1    4    9   16 o  484.184   11.212  1354.74   62.127  1351.81   63.289  1432.39  325.758  483.565   11.436  426.601   69.085 56.96329 70.02528 
1 1 1    4    9   17 o  165.448   2.1152  156.703   4.0051  131.314   18.035  158.020   4.1076  150.329   10.549  166.140   2.1603 -15.81114 10.76834 
1 1 1    4    9   19 o   99.064   3.5759   56.280   4.0542  131.400   22.218   53.693   4.1234  148.799   13.183   96.751   3.7239 52.04783 13.69933 
1 1 1    4    9   20 o  169.181   3.0032  164.162   5.8148   3.2722   21.970  176.282   6.0299   49.745   21.391  175.315   3.0053 -125.5699 21.60112 
1 1 1    4    9   21 o  150.383   2.1158  129.626   3.6414   92.613   18.612  131.100   3.7132  122.516   13.498  151.232   2.1454 -28.71565 13.66778 
1 1 1    4    9   22 o   31.540   12.796   3.3712   7.2046  -6.3506   53.013   3.5541   7.2721   59.534   28.339   31.849   12.878 27.68493 31.12774 
1 1 1    4    9   23 o   50.951   20.978   15.302   19.721   14.653   19.848   65.800  175.143   50.580   20.955   69.652   35.638 -19.07201 41.34266 
1 1 1    4    9   24 o   58.908   10.290   22.041   6.6848 -14.1313   21.696   25.835   7.0266   37.234   17.834   64.100   9.8971 -26.86555 20.39611 
1 1 1    4   10    0 o  523.120   7.7020  1569.04   46.111  1730.48   66.346  1418.20   64.132  548.891   10.562  496.774   11.280 52.11795 15.45282 
1 1 1    4   10    1 o  278.375   4.6798  443.773   14.909  417.151   93.036  444.475   15.104  263.793   31.436  278.592   4.7374 -14.79877 31.79105 
1 1 1    4   10    2 o  722.297   16.275  3013.74  134.534  3085.25  525.745  3008.73  139.168  677.318   68.778  721.451   16.855 -44.13220 70.81339 
1 1 1    4   10    3 o  515.584   7.7667  1524.40   45.828  1543.67   63.974  1504.09   65.681  518.317   10.785  511.542   11.219 6.774506 15.56215 
1 1 1    4   10    4 o  442.196   9.3161  1122.35   47.146  1120.35   48.407  1159.33  207.954  441.763   9.5746  434.901   42.317 6.863037 43.38665 
1 1 1    4   10    5 o  116.620   1.0593   77.827   1.4138   77.897   1.4150   34.279   35.138  116.673   1.0597   82.131   29.439 34.54113 29.45815 
1 1 1    4   10    6 f  200.070   1.4035  229.065   3.2136  216.441   3.7531  263.754   6.2214  194.476   1.6863  214.669   2.5323 -20.19293 3.042405 
1 1 1    4   10    7 o  532.242   8.0215  1624.43   48.861  1533.59   68.347  1719.37   69.877  516.562   11.561  547.037   11.161 -30.47467 16.06980 
1 1 1    4   10    8 o  223.263   2.3150  285.284   5.9152  295.982   8.2656  274.053   8.4689  227.393   3.1761  218.803   3.3820 8.590622 4.639607 
1 1 1    4   10    9 o  115.220   0.8394   75.968   1.1068   84.737   1.5665   67.228   1.5640  121.687   1.1249  108.388   1.2608 13.29900 1.689659 
1 1 1    4   10   10 o  408.730   5.9264  957.141   27.722  892.037   38.630  1026.27   39.806  394.321   8.5601  422.991   8.2228 -28.67068 11.86969 
1 1 1    4   10   11 o  503.273   7.8523  1452.87   45.227  1474.20   64.103  1431.73   63.820  506.350   11.062  498.978   11.176 7.372009 15.72455 
1 1 1    4   10   12 o  250.940   2.8800  360.477   8.2712  381.726   12.654  344.626   10.929  258.170   4.2827  245.322   3.8927 12.84816 5.787463 
1 1 1    4   10   13 o  171.008   31.562  181.267   59.495  181.267   59.495   0.0000   0.0000  171.008   31.562  ?   ?  0.000000 31.56190 
1 1 1    4   10   14 o  140.460   1.1131  112.905   1.7894  127.323   10.838  112.501   1.8143  148.970   6.3571  140.209   1.1307 8.761215 6.456913 
1 1 1    4   10   15 o  257.461   3.6186  379.689   10.662  459.604   21.188  352.588   12.338  282.942   6.5432  248.048   4.3464 34.89369 7.855237 
1 1 1    4   10   16 o  117.860   2.8946   79.550   3.9044   45.004   14.514   82.245   4.0539   86.572   15.204  119.838   2.9558 -33.26624 15.48857 
1 1 1    4   10   17 o  121.825   2.9186   85.010   4.0692  -3.3062   19.953   88.842   4.1566   45.527   19.969  124.541   2.9162 -79.01469 20.18102 
1 1 1    4   10   18 o  251.819   4.1715  363.839   12.022   0.0000   0.0000  363.839   12.022  ?   ?   251.819   4.1715 0.000000 4.171534 
1 1 1    4   10   19 o   65.145   6.8038   24.797   4.9977   46.290   24.058   23.828   5.1092   83.288   23.956   63.781   7.1210 19.50673 24.99184 
1 1 1    4   10   20 o   74.881   7.5218   33.000   6.3589 -24.6831   20.985   38.832   6.6726   36.264   17.414   81.363   7.2416 -45.09960 18.85955 
1 1 1    4   10   21 o   15.782   7.9996 -25.5229   7.3355  -5.1865   20.675 -28.4515   7.8459   42.247   19.276   16.038   8.1443 26.20847 20.92551 
1 1 1    4   10   22 o   81.550   7.6262   39.723   7.0349  -8.8725   19.992   46.590   7.5156   38.943   18.182   88.429   7.4968 -49.48631 19.66663 
1 1 1    4   10   23 o   62.907   9.3129   24.562   6.5022 -64.7865   21.942   33.164   6.8080   27.104   13.749   73.860   8.1919 -46.75630 16.00413 
1 1 1    4   10   24 f  165.437   3.4633  158.454   6.5573  150.862   23.969  159.069   6.8174  147.854   14.346  165.682   3.5954 -17.82841 14.78926 
1 1 1    4   11    0 o  240.308   3.3047  330.551   9.0887  331.031   9.1586  299.451   73.720  240.482   3.3277  224.279   29.431 16.20297 29.61882 
1 1 1    4   11    1 o  497.172   11.101  1419.50   63.165  1409.32   64.902  1602.01  274.837  495.330   11.449  510.815   47.559 -15.48407 48.91771 
1 1 1    4   11    2 f  418.850   8.7916  1006.20   42.143  1003.44   43.207  1060.18  191.100  418.249   9.0264  418.715   40.380 -0.4659729 41.37611 
1 1 1    4   11    3 o  362.613   5.1705  753.018   21.457  735.581   30.122  770.983   30.574  358.243   7.3469  366.768   7.2839 -8.524475 10.34562 
1 1 1    4   11    4 o  249.190   2.7839  355.412   7.9392  359.819   10.986  350.595   11.486  250.704   3.8290  247.463   4.0556 3.240814 5.577602 
1 1 1    4   11    5 o  585.986   9.0567  1969.84   60.737  1956.18   85.734  1983.60   86.057  583.213   12.845  587.296   12.804 -4.083862 18.13617 
1 1 1    4   11    6 o  109.476   0.9676   68.584   1.2123   78.411   1.4201   42.175   2.3280  117.057   1.0600   85.843   2.3696 31.21410 2.595892 
1 1 1    4   11    7 o  583.756   8.9891  1954.92   60.055  1974.67   85.049  1935.29   84.812  585.964   12.682  580.071   12.776 5.893372 18.00154 
1 1 1    4   11    8 o  185.402   1.0127  196.704   2.1487  188.546   2.6267  213.204   3.7357  181.516   1.2644  193.016   1.6911 -11.50058 2.111574 
1 1 1    4   11    9 o  407.098   5.8922  949.511   27.452  861.136   37.976  1046.23   39.729  387.424   8.5650  427.092   8.1282 -39.66739 11.80791 
1 1 1    4   11   10 o  383.204   5.3655  841.262   23.531  853.707   33.332  828.898   33.223  385.810   7.5491  380.152   7.6364 5.657288 10.73791 
1 1 1    4   11   11 o  163.140   0.9551  152.303   1.7832  168.184   3.6944  147.479   2.0361  171.424   1.8831  160.535   1.1082 10.88956 2.184990 
1 1 1    4   11   12 o  181.606   2.1191  188.772   4.4042  279.884   69.187  188.401   4.4132  214.575   28.910  181.428   2.1254 33.14764 28.98771 
1 1 1    4   11   13 o  418.119   8.5130  1005.09   40.736  1009.57   41.719  913.485  188.780  419.005   8.7000  374.089   44.997 44.91602 45.83023 
1 1 1    4   11   14 o   88.554   33.940   37.448   48.161   37.448   48.161   0.0000   0.0000   88.554   33.940  ?   ?  0.000000 33.93961 
1 1 1    4   11   15 o  346.525   5.0688  688.723   20.102  676.272   29.749  699.185   27.269  342.887   7.5809  348.817   6.8309 -5.930115 10.20449 
1 1 1    4   11   16 o  231.868   3.6155  308.092   9.5943   0.0000   0.0000  308.092   9.5943  ?   ?   231.868   3.6155 0.000000 3.615547 
1 1 1    4   11   17 o  183.273   2.5792  192.391   5.4099  143.825   21.522  195.666   5.5893  156.438   12.115  184.822   2.6425 -28.38399 12.40017 
1 1 1    4   11   18 o  155.996   2.4543  139.424   4.3817   85.485   22.194  141.612   4.4697  117.773   16.954  157.213   2.4842 -39.43925 17.13551 
1 1 1    4   11   19 o   48.500   10.435   14.401   5.6204   26.940   48.022   14.227   5.6593   73.896   31.697   48.173   10.557 25.72335 33.40850 
1 1 1    4   11   20 o  157.540   14.323  155.565   25.542  157.944   25.783   30.033  187.293  158.721   14.349   81.979   41.422 76.74227 43.83732 
1 1 1    4   11   21 o   94.189   5.8492   51.964   6.2740   69.479   21.257   50.293   6.5666   98.934   19.467   92.510   6.2387 6.423630 20.44237 
1 1 1    4   11   22 o   58.452   10.201   21.513   6.5755 -54.1716   19.743   30.955   6.9736   26.657   13.467   71.132   8.7508 -44.47533 16.06019 
1 1 1    4   11   23 o   92.477   5.2478   50.332   5.5311   76.467   21.626   48.503   5.7214   98.517   19.866   90.631   5.5427 7.886246 20.62513 
1 1 1    4   12    0 o  288.529   5.2048  476.699   17.187   0.0000   0.0000  476.699   17.187  ?   ?   288.529   5.2048 0.000000 5.204838 
1 1 1    4   12    1 o  307.095   4.1002  539.886   14.410  536.202   20.150  543.742   20.617  305.980   5.7542  308.120   5.8466 -2.139465 8.203256 
1 1 1    4   12    2 o  454.010   6.7755  1180.95   35.205  1196.91   49.797  1165.00   49.778  456.794   9.5253  450.648   9.6517 6.145569 13.56053 
1 1 1    4   12    3 o  270.800   3.2840  419.755   10.178  387.395   13.781  458.579   15.095  260.114   4.6294  283.004   4.6606 -22.88977 6.569062 
1 1 1    4   12    4 o   97.855   1.0778   54.796   1.2070   53.328   1.4298   58.437   2.2515   96.534   1.2942  101.050   1.9468 -4.515785 2.337753 
1 1 1    4   12    5 o  642.732   9.7855  2370.58   71.980  2331.36  101.402  2410.41  102.193  636.475   13.921  647.208   13.797 -10.73273 19.59956 
1 1 1    4   12    6 o  351.449   4.7152  707.283   18.965  699.820   26.641  714.950   27.005  349.470   6.6611  353.226   6.6801 -3.756226 9.433681 
1 1 1    4   12    7 o   62.049   4.0026   22.135   2.8271   27.438   3.6642   14.334   4.4441   69.063   4.6632   49.346   8.1541 19.71694 9.393336 
1 1 1    4   12    8 o  189.258   1.1827  204.973   2.5617  199.762   3.3507  212.303   3.9741  186.833   1.5671  192.605   1.8029 -5.772766 2.388738 
1 1 1    4   12    9 o   89.035   1.7517   45.367   1.7849   52.399   2.0304   21.448   3.7448   95.685   1.8541   60.944   5.4259 34.74137 5.733931 
1 1 1    4   12   10 o  331.536   6.4653  630.258   24.531  643.102  128.687  629.774   24.989  323.932   35.283  331.395   6.5889 -7.462616 35.89286 
1 1 1    4   12   11 f  215.583   3.2707  266.111   8.0697  266.156   8.1144  262.085   76.986  215.601   3.2886  205.199   33.971 10.40164 34.12963 
1 1 1    4   12   12 o   88.997   1.5843   45.331   1.6136  128.654   7.6167   41.415   1.6511  149.846   4.4415   85.066   1.6960 64.78045 4.754247 
1 1 1    4   12   13 o  190.580   1.8610  207.891   4.0591  220.004   11.735  206.245   4.3261  195.875   5.2351  189.820   1.9914 6.054626 5.601021 
1 1 1    4   12   14 f  254.421   3.7026  370.861   10.781  289.526   16.663  429.424   14.139  224.511   6.4852  273.691   4.5141 -49.17979 7.901558 
1 1 1    4   12   15 o  144.335   40.576  145.778   69.818  145.778   69.818   0.0000   0.0000  144.335   40.576  ?   ?  0.000000 40.57560 
1 1 1    4   12   16 o   57.893   9.0232   19.845   5.7836   59.687   17.590   15.015   6.1240   99.219   16.038   49.851   11.026 49.36757 19.46274 
1 1 1    4   12   17 o  133.420   3.0942  102.054   4.7246   7.2280   21.022  107.098   4.8486   51.925   21.544  136.678   3.0997 -84.75230 21.76560 
1 1 1    4   12   18 o  107.591   4.0706   66.553   5.0123   36.894   51.153   66.840   5.0365   79.393   33.323  107.822   4.0816 -28.42886 33.57233 
1 1 1    4   12   19 o  112.939   4.2613   73.531   5.5079   36.144   28.992   74.931   5.6101   70.797   26.513  114.002   4.2999 -43.20503 26.85940 
1 1 1    4   12   20 o  108.715   4.6647   68.447   5.8038 -75.8960   25.056   76.631   5.9661   29.147   14.775  115.070   4.5303 -85.92278 15.45391 
1 1 1    4   12   21 o  138.947   3.5708  111.477   5.6783  136.905   23.430  109.891   5.8528  144.007   14.410  137.906   3.7083 6.100449 14.87914 
1 1 1    4   12   22 o  108.058   4.7108   68.131   5.8257   47.961   22.647   69.561   6.0286   71.876   23.715  109.133   4.8268 -37.25668 24.20112 
1 1 1    4   12   23 o  184.023   3.4953  196.451   7.3613  147.800   26.907  200.386   7.6532  138.923   17.298  185.781   3.5995 -46.85793 17.66892 
1 1 1    4   13    0 o  561.728   8.5962  1809.00   55.262  1876.67   78.748  1743.34   77.571  571.621   12.037  550.895   12.304 20.72583 17.21270 
1 1 1    4   13    1 o  400.646   8.4271  920.238   38.640   0.0000   0.0000  920.238   38.640  ?   ?   400.646   8.4271 0.000000 8.427142 
1 1 1    4   13    2 o  163.352   0.7184  152.693   1.3431  152.074   1.6803  153.789   2.2350  163.019   0.9006  163.934   1.1913 -0.9149475 1.493423 
1 1 1    4   13    3 o  293.426   3.8253  492.888   12.846  488.605   17.969  497.365   18.371  292.089   5.3754  294.693   5.4471 -2.603363 7.652845 
1 1 1    4   13    4 o  201.077   1.5590  231.380   3.5877  225.229   4.2958  245.559   6.5227  198.383   1.8921  207.131   2.7516 -8.747437 3.339363 
1 1 1    4   13    5 f  142.902   0.7344  116.857   1.2011   99.016   1.5570  143.078   1.8877  131.541   1.0343  158.123   1.0431 -26.58168 1.468955 
1 1 1    4   13    6 o  259.840   2.9660  386.470   8.8200  380.818   12.067  392.952   12.924  257.897   4.0884  261.964   4.3107 -4.067810 5.941154 
1 1 1    4   13    7 o  444.874   6.7928  1134.60   34.585  1175.92   49.147  1094.06   48.677  452.506   9.4901  436.429   9.7458 16.07681 13.60302 
1 1 1    4   13    8 o  207.226   3.0747  245.835   7.2919  321.742   79.848  245.196   7.3225  230.337   31.084  206.956   3.0916 23.38016 31.23753 
1 1 1    4   13    9 o  208.360   2.7224  248.520   6.4918  248.454   6.5152  257.584   76.687  208.332   2.7326  203.894   34.066 4.437836 34.17546 
1 1 1    4   13   10 o  233.336   2.7109  311.686   7.2392  330.915   10.508  294.312   9.9878  240.374   3.8196  226.689   3.8498 13.68518 5.423125 
1 1 1    4   13   11 o  129.859   1.3330   96.508   1.9811   75.236   6.2337   98.897   2.0894  114.578   4.7539  131.456   1.3888 -16.87827 4.952573 
1 1 1    4   13   12 o  231.540   2.7783  306.959   7.3621  285.209   12.492  318.535   9.1130  223.046   4.8936  235.832   3.3765 -12.78572 5.945388 
1 1 1    4   13   13 o  134.830   1.2267  104.040   1.8930   97.573   9.2696  104.321   1.9337  130.351   6.2137  135.012   1.2515 -4.660767 6.338456 
1 1 1    4   13   14 o  247.811   3.2644  351.821   9.2582  329.076   16.193  362.866   11.284  239.345   5.9117  251.605   3.9189 -12.26036 7.092636 
1 1 1    4   13   15 o  161.472   2.1824  149.299   4.0331  101.749   14.527  153.270   4.1981  132.133   9.6737  163.603   2.2422 -31.46982 9.930163 
1 1 1    4   13   16 o  198.119   3.3256  225.087   7.5404  182.976   75.794  225.508   7.5780  151.099   42.206  198.302   3.3391 -47.20297 42.33789 
1 1 1    4   13   17 o  158.998   13.536  152.924   24.396  155.738   24.628   6.1931  177.843  160.462   13.538   94.900   46.688 65.56166 48.61111 
1 1 1    4   13   18 o  224.861   3.5600  290.778   9.1613   0.0000   0.0000  290.778   9.1613  ?   ?   224.861   3.5600 0.000000 3.559973 
1 1 1    4   13   19 o   72.535   8.1604   31.524   6.6565 -20.8436   25.554   35.336   6.8945   40.526   19.396   76.927   7.9457 -36.40099 20.95999 
1 1 1    4   13   20 o  126.941   3.1183   92.830   4.5302   68.643   26.316   93.568   4.5988   89.938   24.776  127.436   3.1532 -37.49758 24.97617 
1 1 1    4   13   21 o   17.692   8.9362 -26.3780   8.6736 -19.8389   24.157 -27.3458   9.2933   37.265   18.086   18.478   9.3236 18.78686 20.34792 
1 1 1    4   13   22 o  140.657   3.5214  114.736   5.6685  125.273   25.710  114.197   5.8115  126.804   18.241  140.273   3.6201 -13.46875 18.59707 
1 1 1    4   14    0 o  233.583   2.2514  312.261   6.0184  312.335   8.2072  312.176   8.8520  233.596   3.0700  233.531   3.3121 0.6465149E-01 4.516030 
1 1 1    4   14    1 o  186.433   0.8327  198.895   1.7767  194.111   1.9377  224.143   4.4519  184.177   0.9193  197.903   1.9656 -13.72578 2.169932 
1 1 1    4   14    2 o  157.142   1.1428  141.310   2.0552   0.0000   0.0000  141.310   2.0552  ?   ?   157.142   1.1428 0.000000 1.142769 
1 1 1    4   14    3 o  174.416   0.9565  174.082   1.9092  195.269   2.6018  149.364   2.8103  184.723   1.2307  161.555   1.5200 23.16791 1.955751 
1 1 1    4   14    4 o  382.427   5.4498  837.794   23.852  804.099   33.290  873.337   34.191  374.447   7.7684  390.248   7.6555 -15.80069 10.90664 
1 1 1    4   14    5 o   79.665   2.0437   36.323   1.8633   32.673   2.0531   53.370   4.4371   75.554   2.3744   96.544   4.0159 -20.98917 4.665304 
1 1 1    4   14    6 o  292.520   5.6758  490.336   19.001  559.830  115.605  488.407   19.263  303.633   33.844  291.937   5.7655 11.69571 34.33167 
1 1 1    4   14    7 o  211.185   2.7689  255.304   6.6923  255.328   6.7216  252.596   71.812  211.195   2.7809  203.006   31.967 8.189041 32.08746 
1 1 1    4   14    8 o  166.519   0.8532  158.677   1.6260  165.359   1.9728  144.520   2.8716  169.988   1.0141  158.909   1.5790 11.07855 1.876553 
1 1 1    4   14    9 o  308.087   4.1458  543.717   14.618  539.328   20.431  548.321   20.923  306.684   5.8209  309.220   5.9123 -2.536133 8.296923 
1 1 1    4   14   10 o   56.767   5.6622   18.664   3.6295   29.350   5.8585   12.007   4.6237   71.116   7.3018   44.852   9.3122 26.26405 11.83358 
1 1 1    4   14   11 o  122.289   1.9452   85.601   2.7225  107.465   7.6716   82.451   2.9120  136.909   4.8962  120.015   2.1201 16.89400 5.335476 
1 1 1    4   14   12 o  181.762   1.8257  189.109   3.7978  219.378   9.4162  183.228   4.1504  195.636   4.2056  178.907   2.0270 16.72888 4.668608 
1 1 1    4   14   13 o  361.965   5.3296  752.165   22.078  728.958   31.786  773.795   30.688  355.676   7.8089  366.608   7.3142 -10.93140 10.69937 
1 1 1    4   14   14 o  189.970   2.0767  206.638   4.5151  203.640   14.330  206.968   4.7574  188.038   6.6590  190.115   2.1865 -2.077026 7.008810 
1 1 1    4   14   15 o  101.025   3.3971   58.535   3.9277 -25.0699   14.979   64.709   4.0701   28.980   14.105  106.222   3.3481 -77.24214 14.49734 
1 1 1    4   14   16 o   93.289   5.0028   50.289   5.3217  178.745   21.527   41.928   5.4922  173.577   10.892   85.032   5.6763 88.54500 12.28217 
1 1 1    4   14   17 o  120.356   4.0369   83.420   5.5605   95.863   57.945   83.305   5.5863   98.291   37.333  120.269   4.0586 -21.97796 37.55286 
1 1 1    4   14   18 o   79.675   6.8239   37.467   6.1622 -21.6761   24.005   41.639   6.3759   38.977   18.692   84.074   6.6816 -45.09698 19.85062 
1 1 1    4   14   19 o  102.237   4.6973   60.711   5.4961   55.880   26.979   60.921   5.6138   79.028   25.874  102.382   4.7911 -23.35452 26.31433 
1 1 1    4   14   20 o   77.926   7.0543   36.465   6.2230   26.241   26.135   37.079   6.4073   56.100   23.697   78.501   7.2124 -22.40159 24.77025 
1 1 1    4   14   21 o  156.432   3.8856  142.271   6.9563  100.271   73.838  142.647   6.9874   61.701   30.301  156.631   3.8980 -94.92950 30.55051 
1 1 1    4   15    0 o   60.544   2.6573   20.980   1.8412   23.721   2.0731   10.743   4.0068   64.375   2.8138   42.520   8.5307 21.85569 8.982749 
1 1 1    4   15    1 o  364.136   5.2394  759.519   21.835  766.511   30.861  752.511   30.896  365.625   7.3753  362.263   7.4522 3.362030 10.48479 
1 1 1    4   15    2 o  429.996   6.2310  1059.63   30.663  1075.62   43.478  1043.81   43.252  432.905   8.7757  426.444   8.8623 6.461334 12.47207 
1 1 1    4   15    3 o  506.997   11.228  1478.57   65.150   0.0000   0.0000  1478.57   65.150  ?   ?   506.997   11.228 0.000000 11.22818 
1 1 1    4   15    4 o   77.450   3.3301   34.342   2.9517   35.657   3.7246   32.122   4.8398   78.799   4.1447   74.652   5.7081 4.147133 7.054136 
1 1 1    4   15    5 o  156.769   1.0274  140.640   1.8433  140.600   1.8443  178.643   56.798  156.747   1.0281  170.759   30.167 -14.01273 30.18461 
1 1 1    4   15    6 o  391.493   5.5049  878.437   24.664  880.377   34.798  876.480   34.965  391.616   7.7641  390.739   7.8189 0.8764343 11.01889 
1 1 1    4   15    7 o  167.941   1.1329  161.404   2.1774  153.220   2.6495  178.433   3.8218  163.625   1.4149  176.566   1.8913 -12.94162 2.361971 
1 1 1    4   15    8 o   30.035   10.170   4.8177   4.1610  -9.9927   5.1888   31.501   6.9648   16.679   8.1577   73.552   8.4260 -56.87348 11.72796 
1 1 1    4   15    9 o  319.351   4.4134  584.426   16.130  567.904   22.625  601.506   23.003  314.572   6.2845  323.756   6.2083 -9.184143 8.833914 
1 1 1    4   15   10 o  141.721   1.9403  114.968   3.1471   91.162   5.5686  126.139   3.8147  126.139   3.8574  148.439   2.2455 -22.30022 4.463410 
1 1 1    4   15   11 o  261.265   3.5100  391.081   10.495  363.920   15.380  414.748   14.357  251.826   5.3366  268.928   4.6648 -17.10173 7.088034 
1 1 1    4   15   12 o  163.323   1.5472  152.683   2.8920  285.387   11.512  143.744   2.9879  223.046   4.5098  158.467   1.6475 64.57895 4.801312 
1 1 1    4   15   13 f  206.047   2.8929  243.258   6.8218  255.787   78.476  243.163   6.8477  190.027   37.416  206.006   2.9045 -15.97920 37.52902 
1 1 1    4   15   14 o  147.608   8.2647  126.858   13.905  126.430   13.976  169.054  138.832  147.340   8.3222  125.983   53.962 21.35698 54.60043 
1 1 1    4   15   16 o  119.890   3.2142   82.590   4.4101  127.316   20.185   80.348   4.5193  144.398   12.333  118.232   3.3399 26.16602 12.77712 
1 1 1    4   15   17 o   35.981   17.483 -28.0366   22.752 -28.0366   22.752   0.0000   0.0000   35.981   17.483  ?   ?  0.000000 17.48338 
1 1 1    4   15   18 o   25.796   11.843  -4.0988   7.9692   18.831   59.975  -4.5109   8.0405   61.440   29.487   25.642   11.818 35.79816 31.76670 
1 1 1    4   15   19 o   89.861   6.5821   48.117   6.7221   54.349   28.722   47.756   6.9141   72.545   26.529   89.398   6.8091 -16.85371 27.38914 
1 1 1    4   15   20 o  113.892   4.5611   75.845   5.9451   57.796   63.910   76.002   5.9710   57.764   28.331  114.002   4.5765 -56.23831 28.69853 
1 1 1    4   16    0 o   56.664   9.3676   18.926   5.8626 -17.9168   52.443   19.392   5.8996   70.918   31.672   57.384   9.3015 13.53360 33.00927 
1 1 1    4   16    1 o  318.300   6.3168  580.764   23.011  641.082  132.198  578.879   23.368  323.850   36.293  317.774   6.4254 6.076019 36.85699 
1 1 1    4   16    2 o  173.491   1.1466  172.245   2.2766  171.059   2.5532  176.845   5.0295  172.891   1.2904  175.772   2.5002 -2.880875 2.813543 
1 1 1    4   16    3 o   25.556   10.932  -0.2544   5.6851   0.4482   5.7409 -35.8278   40.849   26.476   11.141   55.870   26.053 -29.39412 28.33484 
1 1 1    4   16    4 o  154.637   1.0237  136.842   1.8117  131.389   1.9427  173.234   5.0184  151.524   1.1203  173.964   2.5206 -22.44022 2.758384 
1 1 1    4   16    5 o  204.204   2.3231  238.689   5.4292  241.485   6.7970  233.762   9.0240  205.379   2.8917  202.029   3.9029 3.350937 4.857450 
1 1 1    4   16    6 o  353.244   4.9831  715.157   20.145  701.179   28.217  729.688   28.770  349.499   7.0546  356.534   7.0507 -7.035034 9.973981 
1 1 1    4   16    7 o  349.335   4.8365  699.471   19.336  707.459   27.412  691.561   27.279  351.037   6.8233  347.062   6.8680 3.974091 9.681211 
1 1 1    4   16    8 o   82.418   4.2990   39.033   4.0409   41.508   5.7379   36.597   5.6919   84.843   5.9470   79.599   6.2996 5.243759 8.663238 
1 1 1    4   16    9 o  194.967   2.3704  217.629   5.2890  200.359   7.1120  238.998   7.9112  187.025   3.3227  204.260   3.3842 -17.23535 4.742730 
1 1 1    4   16   10 o  107.035   3.5303   65.647   4.3245   68.231   7.7111   64.461   5.2232  108.790   6.2192  106.029   4.3044 2.761345 7.563510 
1 1 1    4   16   11 o  221.504   3.3511  281.184   8.4951  201.256   84.921  281.991   8.5379  163.845   44.249  221.821   3.3632 -57.97607 44.37619 
1 1 1    4   16   12 o  147.122   6.0424  124.645   10.174  125.245   10.226   66.489  100.727  147.473   6.0591  106.270   45.751 41.20279 46.15056 
1 1 1    4   16   13 o  147.883   1.6325  125.220   2.7630  110.524   11.673  126.092   2.8438  137.904   7.4233  148.395   1.6745 -10.49110 7.609846 
1 1 1    4   16   14 o  192.658   2.3668  212.768   5.2185  140.467   16.130  221.220   5.5151  154.400   9.1692  196.435   2.4532 -42.03473 9.491730 
1 1 1    4   16   15 o  207.501   2.9123  247.260   6.9160  227.649   18.448  250.467   7.4600  196.699   8.1952  208.787   3.1221 -12.08763 8.769707 
1 1 1    4   16   16 o  102.009   5.3061   60.617   6.1732   80.885   21.797   58.850   6.4367  108.765   18.151  100.397   5.6246 8.367867 19.00251 
1 1 1    4   16   17 o  147.264   3.7526  125.303   6.3245   65.910   25.269  129.272   6.5324   88.875   24.194  149.553   3.8166 -60.67811 24.49308 
1 1 1    4   16   18 o   64.423   9.5186   25.978   6.8067   82.834   58.462   25.196   6.8533   69.965   32.105   63.288   9.7771 6.677002 33.56116 
1 1 1    4   17    0 o  139.836   1.7612  111.911   2.8185  112.032   2.8227   71.191   51.706  139.911   1.7629  109.290   35.822 30.62173 35.86576 
1 1 1    4   17    1 o  288.329   3.6901  476.054   12.177  449.678   16.671  506.213   17.827  280.130   5.2001  297.215   5.2410 -17.08490 7.383049 
1 1 1    4   17    2 o   92.409   2.5331   48.882   2.6789   52.470   3.4214   43.197   4.3067   95.732   3.1229   86.839   4.3334 8.892708 5.341414 
1 1 1    4   17    3 o  254.911   3.0301  372.032   8.8399  362.604   11.894  383.667   13.213  251.601   4.1307  258.783   4.4612 -7.182266 6.079907 
1 1 1    4   17    4 o  147.359   1.7072  124.280   2.8792  120.791   3.6772  129.808   4.6285  145.266   2.2119  150.579   2.6858 -5.313171 3.479340 
1 1 1    4   17    5 f  213.824   2.3355  261.729   5.7153  275.240   7.9709  247.432   8.1992  219.238   3.1768  207.855   3.4468 11.38297 4.687494 
1 1 1    4   17    6 o  310.961   4.2717  554.122   15.202  556.364   21.441  551.856   21.558  311.368   6.0169  310.095   6.0745 1.272461 8.550030 
1 1 1    4   17    7 o  303.392   4.1426  527.529   14.384  520.890   20.313  534.205   20.371  301.239   5.8920  305.074   5.8345 -3.835175 8.292023 
1 1 1    4   17    8 f  136.089   2.5080  106.049   3.9061  109.334   5.8751  103.446   5.2292  138.127   3.7166  134.372   3.4004 3.755112 5.037420 
1 1 1    4   17    9 o  154.635   3.3149  137.021   5.8664  119.873   63.393  137.169   5.8917  130.259   39.268  154.718   3.3274 -24.45923 39.40885 
1 1 1    4   17   10 o  165.469   2.5881  156.841   4.9010  159.226   8.4105  155.615   6.0308  166.555   4.4123  164.775   3.1981 1.779617 5.449408 
1 1 1    4   17   11 o   71.209   6.9260   29.567   5.5729   54.821   10.388   19.363   6.6035   96.549   9.5259   56.670   10.571 39.87829 14.22955 
1 1 1    4   17   12 o  148.432   2.0952  126.221   3.5593  198.610   12.320  119.628   3.7178  185.473   5.8038  144.491   2.2483 40.98228 6.224091 
1 1 1    4   17   13 o   52.723   7.7133   16.555   4.5165   44.026   13.883   13.303   4.7763   83.453   15.091   46.764   9.2522 36.68881 17.70157 
1 1 1    4   17   14 o  112.722   2.3298   72.887   3.0056  120.297   16.348   71.229   3.0578  141.413   10.169  111.424   2.3979 29.98831 10.44780 
1 1 1    4   17   15 o  ?   ?  -26.1146   6.8273  -4.3090   20.697 -28.7771   7.2322   41.796   19.151  ?   ?  0.000000 19.15117 
1 1 1    4   17   16 o  116.567   5.0239   79.143   6.7021  197.480   26.511   71.063   6.9271  174.733   13.358  110.269   5.4891 64.46400 14.44214 
1 1 1    4   17   17 o  160.493   3.7394  149.169   6.8684  135.134   73.952  149.292   6.8983   75.295   35.092  160.551   3.7543 -85.25582 35.29208 
1 1 1    4   18    0 o  194.778   1.8624  217.143   4.1516  233.182   5.3240  192.256   6.6317  201.832   2.3049  183.239   3.1623 18.59283 3.913152 
1 1 1    4   18    1 o  276.783   3.5081  438.736   11.112  416.649   15.181  464.233   16.311  269.620   4.9197  284.591   5.0079 -14.97156 7.020144 
1 1 1    4   18    2 o  331.884   4.4439  631.172   16.879  612.430   23.338  651.730   24.442  326.696   6.2418  337.001   6.3374 -10.30484 8.895100 
1 1 1    4   18    3 o  156.298   1.0420  139.800   1.8639  139.569   1.9729  141.721   5.6854  156.167   1.1039  157.314   3.1579 -1.146179 3.345268 
1 1 1    4   18    4 o  158.609   1.5083  143.982   2.7380  137.229   3.0847  169.060   5.9442  154.840   1.7407  171.818   3.0229 -16.97803 3.488285 
1 1 1    4   18    5 o  161.700   1.5090  149.651   2.7925  133.212   3.3376  188.017   5.0987  152.550   1.9117  181.213   2.4585 -28.66359 3.114321 
1 1 1    4   18    6 o   22.332   9.8540  -1.4613   4.9255   3.3870   7.1139  -5.9258   6.8264   32.478   12.870   23.138   10.743 9.339392 16.76437 
1 1 1    4   18    7 o  104.183   4.2561   62.255   5.0747   53.474   60.928   62.317   5.0924   97.395   37.944  104.234   4.2689 -6.839104 38.18300 
1 1 1    4   18    8 o  134.347   2.6084  103.392   4.0105  138.557   6.8965   85.424   4.9298  155.424   3.8772  122.062   3.5290 33.36160 5.242733 
1 1 1    4   18    9 o  104.588   7.0103   63.465   8.3425   63.637   8.3775   43.039   91.354  104.726   7.0306   96.565   42.532 8.161148 43.10960 
1 1 1    4   18   10 o   25.550   11.289  -1.7111   6.4859   23.033   10.951 -15.0810   8.0496   60.531   15.681   20.710   10.136 39.82069 18.67200 
1 1 1    4   18   11 o   38.145   11.354   8.8028   5.3250   14.876   11.084   6.9804   6.0716   49.629   16.599   35.515   12.278 14.11435 20.64636 
1 1 1    4   18   12 o  120.173   2.9918   82.928   4.1147  173.842   12.598   72.071   4.3535  172.929   6.3655  111.974   3.3972 60.95520 7.215295 
1 1 1    4   18   13 o   93.221   3.4735   50.022   3.7058   75.850   14.171   48.126   3.8394  111.239   11.288   91.406   3.6702 19.83311 11.86922 
1 1 1    4   18   14 f   51.184   9.7671   16.300   5.5126   23.994   18.029   15.506   5.7899   57.745   21.033   49.604   10.525 8.140934 23.51968 
1 1 1    4   18   15 o   45.354   10.497   13.158   5.3405   68.378   57.341   12.675   5.3639   70.855   32.240   44.435   10.680 26.42052 33.96300 
1 1 1    4   19    0 o  286.759   3.7506  471.154   12.309  469.389   17.044  473.079   17.795  286.049   5.2063  287.142   5.4151 -1.093048 7.511956 
1 1 1    4   19    1 o  181.754   1.5661  189.077   3.2576  185.737   3.8639  197.286   6.0574  180.132   1.8743  185.606   2.8516 -5.474274 3.412443 
1 1 1    4   19    2 o  112.824   1.8640   72.866   2.4069   63.554   2.6257  121.870   6.0230  105.361   2.1775  145.838   3.6086 -40.47732 4.214716 
1 1 1    4   19    3 o  114.656   2.1224   75.263   2.7850   71.767   3.2668   84.561   5.3280  111.949   2.5498  121.461   3.8329 -9.512611 4.603542 
1 1 1    4   19    4 o  195.194   2.2949  218.169   5.1266  217.083   6.6426  219.768   8.0620  194.663   2.9817  195.812   3.5975 -1.149338 4.672512 
1 1 1    4   19    5 o   66.373   7.0801   25.675   5.2951   83.268   67.365   25.317   5.3115  110.193   40.578   65.890   7.1590 44.30298 41.20501 
1 1 1    4   19    6 o  140.886   1.7931  113.643   2.8911  124.547   4.9010  107.823   3.5805  147.425   2.9048  137.208   2.2802 10.21677 3.692830 
1 1 1    4   19    7 o   71.974   7.8116   30.347   6.3312   30.335   6.3657   31.447   60.915   71.950   7.8584   84.375   35.932 -12.42525 36.78105 
1 1 1    4   19    8 o  148.632   2.7167  126.640   4.6211  125.769   7.5890  127.153   5.8257  147.891   4.4838  148.854   3.4197 -0.9635315 5.639054 
1 1 1    4   19    9 o  167.128   2.6963  160.179   5.1572  146.915   8.8882  166.911   6.3320  159.671   4.8640  170.522   3.2446 -10.85124 5.846879 
1 1 1    4   19   10 o  112.529   4.0833   72.899   5.2586   48.910   9.9354   82.235   6.1980   90.433   9.7542  119.434   4.5345 -29.00085 10.75662 
1 1 1    4   19   11 o  104.897   4.0221   63.415   4.8285   13.153   11.032   75.325   5.3702   46.734   16.523  114.306   4.1051 -67.57269 17.02488 
1 1 1    4   19   12 o  107.795   3.6332   66.962   4.4821   67.207   13.379   66.931   4.7569  104.316   11.392  107.721   3.8586 -3.405312 12.02782 
1 1 1    4   19   13 o   17.715   8.8057 -16.0043   6.9402   18.845   58.338 -16.5046   6.9899   62.373   29.700   17.637   8.7784 44.73513 30.97048 
1 1 1    4   20    0 o  209.152   2.0346  250.465   4.8700  235.415   6.2264  274.181   7.8162  202.727   2.6836  218.744   3.1222 -16.01677 4.117035 
1 1 1    4   20    1 f  164.908   1.3064  155.654   2.4656  149.979   2.7315  180.620   5.7292  161.868   1.4745  177.559   2.8194 -15.69083 3.181677 
1 1 1    4   20    2 o   99.908   3.0519   57.204   3.4896   62.101   4.3517   48.381   5.8404  104.064   3.6539   91.551   5.6012 12.51338 6.687649 
1 1 1    4   20    3 f   43.325   13.105   11.178   7.0520  -2.1610   57.474   11.381   7.1056   73.484   32.962   43.675   13.142 29.80867 35.48566 
1 1 1    4   20    4 o   36.195   10.717   7.7896   4.7532   16.970   6.1902  -5.4006   7.4198   52.984   10.579   24.675   11.365 28.30871 15.52683 
1 1 1    4   20    5 o  221.715   3.9085  282.264   9.9176  281.713   9.9787  326.850   89.725  221.493   3.9366  204.432   39.782 17.06189 39.97622 
1 1 1    4   20    6 o  202.437   2.5545  234.901   5.9183  216.639   7.9958  257.030   8.8015  194.247   3.5968  211.574   3.6349 -17.32709 5.113642 
1 1 1    4   20    7 o  111.015   2.9162   70.704   3.7051   71.847   6.0119   70.004   4.7047  111.679   4.7038  110.374   3.7245 1.304703 5.999768 
1 1 1    4   20    8 o   61.939   8.5167   22.903   5.8775 -14.3188   9.7132   44.404   7.3824   24.060   11.627   86.925   7.4941 -62.86433 13.83304 
1 1 1    4   20    9 o  124.450   4.2520   89.297   6.0560  107.303   10.151   79.345   7.5462  135.727   6.5347  116.977   5.6368 18.75021 8.629895 
1 1 1    4   20   10 f   49.770   11.231   15.584   6.2448 -17.4726   12.506   26.563   7.2076   27.102   13.120   65.952   9.8511 -38.84991 16.40703 
1 1 1    4   20   11 o  ?   ?  -27.0451   6.7750 -14.9524   14.254 -30.5741   7.7003   30.284   14.492  ?   ?  0.000000 14.49194 
1 1 1    4   20   12 o  164.889   2.9502  156.503   5.5672  188.083   79.076  156.346   5.5810   97.153   41.139  164.803   2.9590 -67.64993 41.24488 
1 1 1    4   21    0 o   48.287   6.5359   13.696   3.5190   13.784   4.5920   13.571   5.4776   48.007   8.6772   47.296   10.403 0.7114449 13.54655 
1 1 1    4   21    1 o  121.390   2.8243   84.466   3.9237  157.446   72.611   84.252   3.9294  137.281   42.160  121.236   2.8321 16.04500 42.25482 
1 1 1    4   21    2 o   97.477   4.9932   54.829   5.5517   55.456   5.5891   8.5073   48.060   98.033   4.9982   69.865   30.807 28.16743 31.20983 
1 1 1    4   21    3 o  128.902   2.7901   95.269   4.1161   78.375   5.1019  126.765   6.9663  116.815   3.8162  148.520   4.0984 -31.70478 5.600055 
1 1 1    4   21    4 o   68.069   5.2417   26.875   4.0520   49.524   5.5739   1.4927   5.9007   92.516   5.2863   27.627   11.434 64.88896 12.59699 
1 1 1    4   21    5 o   27.260   10.761   2.6394   4.9554   15.560   7.0422 -10.0327   6.9742   49.991   12.375   20.710   9.9691 29.28104 15.89101 
1 1 1    4   21    6 o   64.995   6.4847   24.771   4.7592   46.129   7.0220   6.6240   6.4725   88.752   6.9693   35.242   12.635 53.51032 14.42936 
1 1 1    4   21    7 o   67.488   6.5465   26.756   4.9927   46.771   8.9488   17.710   6.0161   88.555   8.9528   53.718   10.158 34.83771 13.54022 
1 1 1    4   21    8 o  170.798   3.0308  167.649   5.9243  110.459   9.8179  200.397   7.4293  137.687   6.2306  186.608   3.4787 -48.92149 7.135914 
1 1 1    4   21    9 o   88.638   6.3547   46.157   6.4036   63.921   11.227   37.592   7.7960  102.749   9.6612   79.005   8.7702 23.74429 13.04823 
1 1 1    4   21   10 o   68.356   32.285   42.978   66.273   42.978   66.273   0.0000   0.0000   68.356   32.285  ?   ?  0.000000 32.28513 
1 1 1    4   22    0 o  108.950   3.7095   68.169   4.6253   68.001   4.6418   91.738   54.840  108.813   3.7274  106.082   36.886 2.731247 37.07411 
1 1 1    4   22    1 o   46.755   9.0164   13.201   4.6497   15.543   6.4252   10.626   6.7372   50.262   11.428   41.949   12.835 8.312309 17.18593 
1 1 1    4   22    2 o   60.824   6.7732   21.718   4.6348   9.0089   5.9966   40.575   7.3043   38.834   12.147   83.105   7.7701 -44.27047 14.41983 
1 1 1    4   22    3 o  159.294   2.4534  145.489   4.4726  145.625   6.3208  145.354   6.3296  159.209   3.4690  159.059   3.4771 0.1499023 4.911670 
1 1 1    4   22    4 o   22.133   10.051  -2.9299   5.5370 -18.9089   7.5673   15.483   8.1232   18.192   9.0671   49.520   13.812 -31.32861 16.52213 
1 1 1    4   22    5 o  ?   ?  -23.7771   5.4972  -9.1646   8.6105 -33.8308   7.1422   24.402   11.559  ?   ?  0.000000 11.55889 
1 1 1    4   22    6 o  122.388   3.3309   86.148   4.6655  104.157   8.7571   79.010   5.5131  133.919   5.7137  117.053   4.1155 16.86603 7.041565 
1 1 1    4   22    7 o  ?   ?  -27.6899   6.1927 -33.7924   10.386 -24.3231   7.7141   19.083   9.6553   16.763   8.4624 2.319668 12.83889 
1 1 1    4   22    8 o  113.840   5.6710   75.578   7.3884   15.864   67.520   76.302   7.4331   64.594   31.074  114.381   5.6783 -49.78653 31.58894 
1 1 1    4   23    0 f  149.890   2.1701  128.759   3.7227  130.278   4.7233  126.269   6.0485  150.704   2.7385  148.242   3.5652 2.461960 4.495574 
1 1 1    4   23    1 o  142.090   2.3860  115.760   3.8801  118.392   4.8710  111.192   6.4182  143.619   2.9635  139.002   4.0345 4.617035 5.005980 
1 1 1    4   23    2 o   83.109   5.3427   40.112   5.0548   8.5078   6.2151  101.863   8.6876   37.914   12.419  132.598   5.7249 -94.68456 13.67519 
1 1 1    4   23    3 o   80.822   5.2563   37.963   4.8355   11.828   6.4516   71.463   7.3042   43.465   12.375  110.839   5.7782 -67.37431 13.65753 
1 1 1    4   23    4 f   34.242   12.472   6.2239   6.3388   8.0716   8.5162   3.9287   9.4915   38.857   14.405   35.422   14.565 3.435028 20.48539 
1 1 1    4   23    5 o  143.117   3.2703  117.856   5.3565  126.906   9.2962  113.357   6.5538  147.770   5.4969  140.143   4.0863 7.627411 6.849353 
1 1 1    4   23    6 o  206.606   3.8367  246.366   9.0719  209.199   90.189  246.746   9.1181  103.545   43.895  206.758   3.8534 -103.2130 44.06345 
1 1 1    5  -19    0 o  ?   ?  -34.8238   9.1723 -33.9519   9.2481 -87.3061   71.752   16.830   8.5750   44.683   22.858 -27.85253 24.41396 
1 1 1    5  -19    1 f  ?   ?  -34.6572   8.4839 -35.3048   8.5514   5.9029   67.679  ?   ?    53.677   26.810 0.000000 26.81047 
1 1 1    5  -19    2 o   28.125   12.447  -0.4483   7.9165  -0.6022   7.9588   13.932   76.927   28.065   12.448   57.702   28.784 -29.63696 31.35982 
1 1 1    5  -19    3 o   75.740   9.1423   35.304   7.7643   34.956   7.7911   85.693   93.755   75.310   9.2329   68.098   33.579 7.211716 34.82504 
1 1 1    5  -19    4 f   25.828   11.775  -3.3286   7.6951  -3.8416   7.7277   57.162   83.912   25.519   11.696   68.105   33.201 -42.58581 35.20084 
1 1 1    5  -19    5 o  ?   ?  -35.6001   8.1130 -36.5510   8.1566   52.587   78.549  ?   ?    69.928   33.609 0.000000 33.60897 
1 1 1    5  -19    6 o   28.437   12.447  -0.3823   7.7159  -0.4364   7.7558   4.8424   76.203   28.458   12.467   64.473   31.476 -36.01485 33.85526 
1 1 1    5  -19    7 o   37.773   13.950   7.8474   7.9711   8.0213   8.0198  -6.3322   72.411   38.038   14.002   63.532   30.943 -25.49352 33.96340 
1 1 1    5  -18    0 o   47.149   14.233   15.274   8.3243   15.707   8.3742 -20.7753   76.383   47.773   14.243   54.883   27.565 -7.110214 31.02736 
1 1 1    5  -18    1 o   20.485   10.143 -18.3197   8.8728 -19.1006   8.9405   32.650   72.230   20.341   10.091   63.248   30.827 -42.90675 32.43616 
1 1 1    5  -18    2 o   65.947   12.259   27.947   8.9114   28.416   8.9665  -9.8313   80.521   66.528   12.227   61.137   30.321 5.390965 32.69396 
1 1 1    5  -18    3 o   17.535   8.8526 -26.3321   8.4506 -27.5196   8.5135   53.156   69.652   17.355   8.7767   72.073   33.743 -54.71755 34.86566 
1 1 1    5  -18    4 o   53.112   11.992   17.973   7.1164   17.574   7.1482   62.577   75.576   52.451   12.147   76.357   35.550 -23.90625 37.56759 
1 1 1    5  -18    5 o   51.949   11.839   17.084   6.8816   16.722   6.9115   58.711   74.055   51.339   11.982   77.770   35.852 -26.43159 37.80078 
1 1 1    5  -18    6 o   29.199   12.549   0.4429   7.5540   0.9215   7.5977 -40.7621   70.496   29.734   12.677   60.982   29.878 -31.24830 32.45614 
1 1 1    5  -18    7 o   49.898   12.236   15.722   6.9343   15.793   6.9764   9.9393   63.202   49.999   12.281   68.566   32.114 -18.56721 34.38249 
1 1 1    5  -18    8 o   58.441   21.945   21.309   19.890   20.201   21.102   30.123   59.532   58.039   22.408   73.583   33.229 -15.54474 40.07841 
1 1 1    5  -18    9 o   50.224   9.3299   15.356   5.1653   15.113   5.1861   45.529   57.811   49.781   9.4484   78.713   34.271 -28.93121 35.54976 
1 1 1    5  -18   10 o   76.150   5.4970   33.730   4.7585   33.743   4.7755   31.857   56.427   76.161   5.5162   74.754   33.150 1.406891 33.60614 
1 1 1    5  -17    0 o   20.284   10.111 -22.2476   9.4160 -21.8336   9.4815 -51.9043   80.252   20.521   10.215   57.326   28.716 -36.80481 30.47854 
1 1 1    5  -17    1 o   50.477   13.365   16.603   7.8422   16.352   7.8845   39.774   75.755   50.071   13.466   70.878   33.776 -20.80734 36.36179 
1 1 1    5  -17    2 o   25.226   11.908  -8.6420   8.9930  -8.6163   9.0559 -10.4761   76.425   25.354   11.963   65.356   31.822 -40.00154 33.99615 
1 1 1    5  -17    3 o   18.310   9.2513 -29.8856   9.3349 -29.8376   9.4125 -32.7581   72.838   18.452   9.3191   62.915   30.728 -44.46302 32.11042 
1 1 1    5  -17    4 o   60.688   10.903   22.693   7.2943   22.661   7.3320   25.811   72.061   60.618   10.973   74.323   34.639 -13.70568 36.33580 
1 1 1    5  -17    5 o   21.230   10.156  -8.9882   6.9900  -9.3825   7.0298   25.601   65.841   21.100   10.118   74.543   34.157 -53.44314 35.62397 
1 1 1    5  -17    6 o   22.458   10.647  -8.1834   7.3342  -8.2217   7.3886  -5.6110   60.528   22.550   10.689   66.786   31.327 -44.23586 33.10088 
1 1 1    5  -17    7 o   59.137   20.988   21.937   17.817   22.203   17.996   8.7319  126.683   59.431   21.093   83.800   40.839 -24.36891 45.96458 
1 1 1    5  -17    8 o   45.103   12.283   12.624   6.5113   12.394   6.5558   29.377   55.945   44.711   12.386   76.003   33.385 -31.29266 35.60846 
1 1 1    5  -17    9 o   41.375   13.362   10.196   7.2068   10.645   7.2864  -9.9889   48.900   42.106   13.418   62.224   28.842 -20.11783 31.81021 
1 1 1    5  -17   10 o   70.118   6.7215   28.771   5.3277   28.715   5.3566   33.947   51.341   70.038   6.7671   77.421   32.979 -7.382584 33.66638 
1 1 1    5  -17   11 o  ?   ?  -30.6907   6.4607 -31.6113   6.5178   21.119   48.895  ?   ?    72.258   31.488 0.000000 31.48772 
1 1 1    5  -17   12 o   99.189   41.834   89.468   81.250   0.0000   0.0000   89.468   81.250  ?   ?    99.189   41.834 0.000000 41.83376 
1 1 1    5  -16    0 o   78.170   14.956   39.412   12.892   39.298   13.010   45.606   96.083   77.954   15.128   78.572   37.606 -0.6178436 40.53473 
1 1 1    5  -16    1 o   69.905   33.606 -11.4725   78.653   0.0000   0.0000 -11.4725   78.653  ?   ?    69.905   33.606 0.000000 33.60632 
1 1 1    5  -16    2 o  142.981   7.6815  119.749   12.524  120.050   12.633  102.577   95.377  143.135   7.7406   96.441   42.917 46.69488 43.60937 
1 1 1    5  -16    3 o   38.030   16.616  -0.5263   13.697   0.3929   13.944 -25.7467   73.046   38.956   16.896   68.928   32.935 -29.97136 37.01639 
1 1 1    5  -16    4 o   98.628   10.262   57.965   11.414   59.936   11.564 -16.4689   71.051  100.325   10.214   70.914   33.474 29.41100 34.99730 
1 1 1    5  -16    5 o   65.220   14.240   26.603   10.331   26.055   10.464   47.808   65.105   64.441   14.534   86.353   36.970 -21.91155 39.72407 
1 1 1    5  -16    6 f   92.720   44.483   17.526  136.218   0.0000   0.0000   17.526  136.218  ?   ?    92.720   44.483 0.000000 44.48262 
1 1 1    5  -16    7 o   89.958   6.7827   47.114   6.9316   47.402   6.9822   27.474   57.656   90.227   6.8120   79.060   34.323 11.16705 34.99283 
1 1 1    5  -16    8 o   42.504   12.668   10.933   6.6251   10.739   6.6793   22.721   52.119   42.203   12.752   75.810   32.773 -33.60691 35.16618 
1 1 1    5  -16    9 o   62.538   8.5329   23.183   5.9478   22.753   5.9814   61.231   56.244   61.908   8.6808   92.068   36.282 -30.15990 37.30555 
1 1 1    5  -16   10 o   78.543   6.1906   35.852   5.5196   36.057   5.5493   16.905   53.354   78.766   6.2064   74.502   32.667 4.263947 33.25136 
1 1 1    5  -16   11 f  151.756   8.4524  134.501   14.622  135.475   14.750   79.423  110.960  152.290   8.4970  102.116   45.803 50.17351 46.58470 
1 1 1    5  -16   12 o  116.747   1.8761   78.061   2.5067   77.977   2.5095  116.307   53.326  116.684   1.8792  121.617   35.865 -4.933632 35.91423 
1 1 1    5  -16   13 o   82.156   30.629   44.940   38.606   0.0000   0.0000   44.940   38.606  ?   ?    82.156   30.629 0.000000 30.62867 
1 1 1    5  -15    1 o  127.450   6.6344   94.242   9.6435   94.469   9.6893   70.376   99.351  127.598   6.6582   98.412   43.797 29.18573 44.30064 
1 1 1    5  -15    2 o   28.969   13.413  -7.9844   10.534  -7.6494   10.627 -26.9229   79.905   29.323   13.540   75.526   35.604 -46.20293 38.09140 
1 1 1    5  -15    3 o  110.197   7.4089   70.589   9.2894   70.536   9.3366   75.822   92.509  110.145   7.4505  103.920   44.268 6.225632 44.89085 
1 1 1    5  -15    4 o  165.525   53.773  266.750  116.607   0.0000   0.0000  266.750  116.607  ?   ?   165.525   53.773 0.000000 53.77322 
1 1 1    5  -15    7 o   69.674   10.923   29.004   8.4237   28.899   8.4874   35.924   68.870   69.515   11.037   89.877   38.239 -20.36150 39.79974 
1 1 1    5  -15    8 o   86.357   7.9841   43.516   7.8014   44.637   7.8706 -19.3962   58.963   87.479   7.9483   69.580   32.045 17.89845 33.01580 
1 1 1    5  -15    9 o  152.057   2.9799  132.522   5.1856  132.771   5.2051   99.504   59.982  152.199   2.9883  115.045   38.613 37.15449 38.72892 
1 1 1    5  -15   10 o   21.921   10.283  -6.5317   6.5217  -6.5317   6.5217   0.0000   0.0000   21.921   10.283  ?   ?  0.000000 10.28287 
1 1 1    5  -15   11 o   54.830   7.8667   17.750   4.7949   17.786   4.8247   14.906   43.249   54.876   7.9107   71.101   30.278 -16.22472 31.29405 
1 1 1    5  -15   12 o   73.102   4.7698   30.848   3.9687   30.841   3.9841   31.773   45.138   73.091   4.7893   78.975   32.032 -5.884010 32.38785 
1 1 1    5  -15   13 o  101.605   2.2663   59.137   2.6354   59.161   2.6418   54.272   37.724  101.626   2.2714   89.270   30.618 12.35509 30.70245 
1 1 1    5  -15   14 o  113.401   3.0460   73.731   3.9531   73.731   3.9531   0.0000   0.0000  113.401   3.0460  ?   ?  0.000000 3.045975 
1 1 1    5  -14    0 o  100.429   8.0379   58.759   9.1611   58.475   9.2084   86.158   90.502  100.171   8.1017  109.485   44.991 -9.314629 45.71504 
1 1 1    5  -14    1 o   89.133   40.302   4.6411   87.899   0.0000   0.0000   4.6411   87.899  ?   ?    89.133   40.302 0.000000 40.30218 
1 1 1    5  -14    2 o   37.935   14.932   5.1401   9.5161   4.9937   9.5743   17.065   86.411   37.862   14.954   92.837   41.103 -54.97572 43.73899 
1 1 1    5  -14    3 o  123.569   5.7300   87.758   8.1033   86.930   8.1359  190.578   90.659  122.979   5.7806  157.040   46.874 -34.06005 47.22892 
1 1 1    5  -14    4 o  109.538   6.6519   69.288   8.2993   69.288   8.2993   0.0000   0.0000  109.538   6.6519  ?   ?  0.000000 6.651868 
1 1 1    5  -14    6 o  150.370   4.5312  129.698   7.7979  129.554   7.8298  147.266   86.502  150.285   4.5523  141.249   46.335 9.036667 46.55852 
1 1 1    5  -14    7 o   26.613   12.129  -5.0546   8.1585  -5.8774   8.2211   48.361   66.237   26.171   12.020   97.787   39.103 -71.61663 40.90862 
1 1 1    5  -14    8 o  135.839   43.468  133.379   76.404   0.0000   0.0000  133.379   76.404  ?   ?   135.839   43.468 0.000000 43.46760 
1 1 1    5  -14    9 o  301.743   4.9344  522.581   17.040  525.654   17.219  377.150  118.455  302.622   4.9718  225.137   47.469 77.48532 47.72843 
1 1 1    5  -14   10 o  152.600   1.8703  133.314   3.2664  133.512   3.2727   81.870   52.730  152.713   1.8725  109.935   36.182 42.77785 36.23064 
1 1 1    5  -14   12 o   71.287   5.7519   29.414   4.6528   29.721   4.6912   10.923   36.402   71.659   5.7692   66.522   28.026 5.136826 28.61341 
1 1 1    5  -14   13 o  158.464   1.7890  143.766   3.2444  143.766   3.2444   0.0000   0.0000  158.464   1.7890  ?   ?  0.000000 1.788971 
1 1 1    5  -14   14 o  176.614   0.7955  178.511   1.6080  178.504   1.6087  186.752   54.294  176.610   0.7959  166.872   29.509 9.738205 29.51975 
1 1 1    5  -14   15 f  136.643   0.4768  106.847   0.7456  106.841   0.7459  114.605   26.885  136.640   0.4770  136.729   17.589 -0.8938599E-01 17.59537 
1 1 1    5  -13    0 o  125.142   6.6505   90.369   9.4906   90.882   9.5404   41.686   92.985  125.494   6.6666  103.012   44.144 22.48193 44.64448 
1 1 1    5  -13    1 f  147.557   5.5369  125.030   9.3503  125.387   9.3992   90.947   91.786  147.766   5.5580  119.451   46.561 28.31554 46.89202 
1 1 1    5  -13    2 o   29.621   13.416  -5.3176   9.7885  -5.6011   9.8661   12.503   78.216   29.576   13.425   91.621   39.877 -62.04457 42.07629 
1 1 1    5  -13    3 o   34.525   14.640   0.5275   10.038   0.1993   10.133   17.810   73.534   34.405   14.653   91.676   39.270 -57.27164 41.91514 
1 1 1    5  -13    4 f  171.948   4.5421  169.501   8.9382  169.027   8.9757  225.866   97.875  171.706   4.5676  178.179   47.233 -6.472870 47.45341 
1 1 1    5  -13    5 o   93.768   7.5253   50.877   8.0076   50.633   8.0532   72.270   75.348   93.532   7.5887  112.543   42.613 -19.01078 43.28374 
1 1 1    5  -13    7 o   27.206   12.083  -2.6736   7.5236  -2.5190   7.5881 -11.6590   57.851   27.470   12.170   75.004   33.397 -47.53351 35.54570 
1 1 1    5  -13    8 o  171.327   2.7684  168.070   5.4281  168.466   5.4423   92.279   75.256  171.528   2.7723  121.341   43.127 50.18712 43.21552 
1 1 1    5  -13   10 o  141.016   1.5053  113.813   2.4293  113.962   2.4318   42.042   53.466  141.108   1.5059   92.279   35.657 48.82858 35.68901 
1 1 1    5  -13   11 o  133.917   2.4781  102.684   3.7979  103.349   3.8137   22.697   41.828  134.350   2.4803   77.132   30.992 57.21768 31.09120 
1 1 1    5  -13   12 o  132.787   47.195  125.012   90.124   0.0000   0.0000  125.012   90.124  ?   ?   132.787   47.195 0.000000 47.19500 
1 1 1    5  -13   13 o   78.206   3.6073   35.055   3.2286   34.991   3.2340   54.070   56.104   78.135   3.6166   96.731   36.736 -18.59515 36.91404 
1 1 1    5  -13   14 o  243.344   2.6679  339.183   7.4299  338.776   7.4866  365.769   60.476  243.195   2.6899  244.100   21.880 -0.9046021 22.04487 
1 1 1    5  -13   15 o  188.082   0.5832  202.434   1.2553  202.382   1.2560  254.099   39.533  188.058   0.5836  205.650   16.948 -17.59288 16.95814 
1 1 1    5  -12    0 o  112.192   6.6909   72.598   8.5519   71.839   8.5904  156.726   90.396  111.592   6.7582  147.655   47.284 -36.06300 47.76453 
1 1 1    5  -12    1 o  331.395   6.7890  631.027   25.748  631.875   26.095  599.777  158.414  331.600   6.8762  292.085   49.134 39.51465 49.61296 
1 1 1    5  -12    2 o  291.625   6.0445  488.110   20.173  487.501   20.385  517.079  140.543  291.433   6.1117  275.506   46.210 15.92694 46.61257 
1 1 1    5  -12    3 o  470.675   45.650  1475.91  242.809  1650.59  524.291  1428.21  273.960  361.194  113.681  450.537   54.221 -89.34262 125.9494 
1 1 1    5  -12    4 o  411.533   8.8015  974.489   41.453  973.836   42.313  990.069  206.673  411.346   8.9881  383.891   48.097 27.45502 48.92946 
1 1 1    5  -12    5 o  112.405   3.1186   72.348   4.0119   72.323   4.0196   78.870   64.870  112.385   3.1252  114.704   40.104 -2.318443 40.22599 
1 1 1    5  -12    6 o  127.716   1.6645   93.355   2.4329   93.305   2.4344  132.323   67.606  127.682   1.6660  142.434   39.888 -14.75200 39.92266 
1 1 1    5  -12    7 o  304.158   4.7636  530.144   16.582  534.440   16.765  336.303  112.623  305.385   4.7968  225.353   45.240 80.03239 45.49390 
1 1 1    5  -12    8 o  282.014   5.3280  455.914   17.196  455.914   17.196   0.0000   0.0000  282.014   5.3280  ?   ?  0.000000 5.327977 
1 1 1    5  -12    9 o  180.437   2.0711  186.353   4.2769  186.631   4.2852  114.883   68.693  180.572   2.0736  133.538   41.006 47.03339 41.05837 
1 1 1    5  -12   10 o  279.223   5.0080  446.871   16.004  446.871   16.004   0.0000   0.0000  279.223   5.0080  ?   ?  0.000000 5.008014 
1 1 1    5  -12   11 o  181.704   1.8618  188.973   3.8716  188.973   3.8716   0.0000   0.0000  181.704   1.8618  ?   ?  0.000000 1.861775 
1 1 1    5  -12   12 o   68.542   4.3117   27.028   3.3650   26.883   3.3707   69.936   58.023   68.356   4.3311  108.093   37.921 -39.73763 38.16799 
1 1 1    5  -12   13 o  108.156   4.1411   67.039   5.1259   66.699   5.1362  151.240   80.832  107.881   4.1601  147.774   44.295 -39.89297 44.49014 
1 1 1    5  -12   15 o  210.224   1.0357  252.922   2.4919  252.882   2.4968  263.162   40.058  210.207   1.0378  210.323   16.782 -0.1161499 16.81364 
1 1 1    5  -11    0 o  214.983   4.3908  264.875   10.803  264.914   10.860  261.245  105.915  214.996   4.4135  193.254   48.083 21.74252 48.28553 
1 1 1    5  -11    1 o  219.978   4.6396  277.335   11.680  276.608   11.751  337.352  106.725  219.686   4.6738  225.656   42.894 -5.969391 43.14760 
1 1 1    5  -11    2 o  177.853   75.355  211.355  265.574  211.355  265.574   0.0000   0.0000  177.853   75.355  ?   ?  0.000000 75.35517 
1 1 1    5  -11    3 o   55.294   10.618   18.204   6.4751   18.320   6.5161   9.0484   57.818   55.470   10.652   82.609   35.089 -27.13985 36.67017 
1 1 1    5  -11    4 o  168.789   2.2721  163.075   4.3890  163.287   4.3971  106.099   72.060  168.899   2.2748  129.817   42.277 39.08163 42.33767 
1 1 1    5  -11    5 o  319.648   42.157  650.415  150.456   0.0000   0.0000  650.415  150.456  ?   ?   319.648   42.157 0.000000 42.15663 
1 1 1    5  -11    6 o  393.082   45.839  992.945  202.340   0.0000   0.0000  992.945  202.340  ?   ?   393.082   45.839 0.000000 45.83897 
1 1 1    5  -11    7 o  408.678   8.9017  959.709   41.635  954.185   42.487  1093.30  208.922  407.460   9.1111  414.126   44.795 -6.665802 45.71231 
1 1 1    5  -11    8 o  499.151   52.589  1640.15  295.896   0.0000   0.0000  1640.15  295.896  ?   ?   499.151   52.589 0.000000 52.58887 
1 1 1    5  -11    9 o  129.649   2.0104   96.204   2.9830   96.319   2.9879   61.776   51.694  129.726   2.0126  103.924   35.831 25.80177 35.88741 
1 1 1    5  -11   10 o  190.000   2.4622  206.641   5.3539  206.641   5.3539   0.0000   0.0000  190.000   2.4622  ?   ?  0.000000 2.462173 
1 1 1    5  -11   11 o  490.912   10.922  1387.98   61.362  1387.98   61.362   0.0000   0.0000  490.912   10.922  ?   ?  0.000000 10.92187 
1 1 1    5  -11   12 o  123.070   36.507   95.431   55.119   0.0000   0.0000   95.431   55.119  ?   ?   123.070   36.507 0.000000 36.50676 
1 1 1    5  -11   15 o  234.680   2.0298  315.268   5.4516  315.268   5.4516   0.0000   0.0000  234.680   2.0298  ?   ?  0.000000 2.029768 
1 1 1    5  -10    0 f  116.842   4.8460   78.241   6.4801   87.564   7.0895   30.897   15.976  123.601   5.0118   71.398   19.155 52.20295 19.79938 
1 1 1    5  -10    1 o  244.822   6.5198  343.854   18.268  451.907  207.022  343.006   18.339  241.486   70.510  244.516   6.5535 -3.029846 70.81427 
1 1 1    5  -10    2 o  253.076   3.3180  366.720   9.6102  358.051   11.899  382.985   16.298  250.023   4.1584  258.488   5.5094 -8.465286 6.902543 
1 1 1    5  -10    3 o   77.750   4.1630   34.721   3.6908   33.336   3.9095   46.071   11.191   76.153   4.5058   88.738   11.274 -12.58463 12.14141 
1 1 1    5  -10    4 o  162.696   2.3682  151.511   4.4095  155.404   5.0125  138.185   9.2730  164.768   2.6582  155.294   5.2175 9.473282 5.855664 
1 1 1    5  -10    5 f  334.477   4.6087  640.822   17.642  636.986   24.141  645.218   25.844  333.327   6.3283  335.432   6.7323 -2.105133 9.239659 
1 1 1    5  -10    6 o  165.608   2.3875  156.980   4.5250  156.980   4.5250   0.0000   0.0000  165.608   2.3875  ?   ?  0.000000 2.387503 
1 1 1    5  -10    7 o  396.072   8.1335  900.340   36.868  782.680  224.874  903.590   37.374  340.553   59.884  396.772   8.2305 -56.21921 60.44661 
1 1 1    5  -10    8 o  163.220   1.5787  152.463   2.9489  153.046   3.1363  148.017   8.6617  163.531   1.6758  160.753   4.7081 2.777802 4.997450 
1 1 1    5  -10    9 o  323.653   4.6427  599.985   17.197  500.943   22.752  731.970   26.264  295.581   6.7258  357.328   6.4225 -61.74719 9.299716 
1 1 1    5  -10   10 o  339.913   4.5658  661.773   17.762  544.654   23.057  832.713   27.855  308.221   6.5364  381.126   6.3862 -72.90466 9.138275 
1 1 1    5  -10   11 o  171.362   1.2838  168.046   2.5178  168.076   2.5198  149.619   62.743  171.377   1.2847  154.288   36.163 17.08847 36.18592 
1 1 1    5  -10   12 f  622.625   14.286  2239.99  101.794  2224.05  104.937  2494.16  419.083  620.193   14.784  606.533   61.211 13.66022 62.97107 
1 1 1    5  -10   13 o  157.766   0.7820  142.433   1.4120  142.433   1.4120   0.0000   0.0000  157.766   0.7820  ?   ?  0.000000 0.7820207 
1 1 1    5  -10   14 o   79.341   0.7940   36.023   0.7209   36.010   0.7212   54.983   27.325   79.327   0.7944   94.641   24.894 -15.31441 24.90690 
1 1 1    5   -9    0 o  289.740   3.7946  480.746   12.583  468.659   17.103  495.006   18.577  285.976   5.2257  293.880   5.5234 -7.903778 7.603706 
1 1 1    5   -9    1 o  261.890   3.3340  392.680   9.9928  375.125   13.258  415.773   15.206  255.911   4.5266  269.394   4.9320 -13.48351 6.694433 
1 1 1    5   -9    2 o   40.130   9.6206   9.6248   4.3611   10.861   5.0332   5.9013   8.7357   42.619   10.409   38.127   14.492 4.491932 17.84286 
1 1 1    5   -9    3 o  118.059   1.4223   79.763   1.9218   78.948   1.9990   89.701   6.9799  117.454   1.4871  125.140   4.8736 -7.686714 5.095460 
1 1 1    5   -9    4 o  146.825   1.1288  123.365   1.8967  120.882   1.9916  147.575   6.2189  145.340   1.1974  160.554   3.3845 -15.21452 3.590061 
1 1 1    5   -9    5 o  252.947   3.0979  366.259   8.9679  348.399   11.958  389.215   13.557  246.662   4.2360  260.697   4.5439 -14.03447 6.212188 
1 1 1    5   -9    6 o  137.129   1.1760  107.609   1.8456  102.677   1.9593  146.437   5.4978  133.949   1.2781  159.943   3.0035 -25.99446 3.264114 
1 1 1    5   -9    7 o  440.302   9.9229  1113.52   50.002  1113.52   50.002   0.0000   0.0000  440.302   9.9229  ?   ?  0.000000 9.922859 
1 1 1    5   -9    8 o  387.149   5.4146  858.637   23.991  776.425   33.270  947.690   34.627  367.916   7.9015  406.528   7.4426 -38.61169 10.85472 
1 1 1    5   -9    9 o  414.353   9.2100  985.662   43.674  985.662   43.674   0.0000   0.0000  414.353   9.2100  ?   ?  0.000000 9.209983 
1 1 1    5   -9   10 o  145.603   0.9545  121.317   1.5905  120.864   1.7423  123.583   3.8955  145.330   1.0476  146.943   2.3164 -1.613220 2.542299 
1 1 1    5   -9   11 o  225.425   2.2644  290.845   5.8420  314.454   7.8016  260.709   8.8144  234.380   2.9085  213.393   3.6092 20.98701 4.635266 
1 1 1    5   -9   12 o  191.747   1.1482  210.402   2.5196  210.319   2.5217  258.461   60.852  191.709   1.1494  208.110   26.125 -16.40022 26.15065 
1 1 1    5   -9   13 o  437.777   6.6943  1098.83   33.540  1007.96   46.556  1196.86   48.359  418.831   9.7128  456.481   9.2568 -37.64932 13.41737 
1 1 1    5   -9   14 o  145.045   0.5353  120.387   0.8886  119.889   0.9922  122.402   1.9972  144.745   0.5990  146.250   1.1932 -1.505463 1.335153 
1 1 1    5   -9   15 o  168.844   0.4916  163.134   0.9499  171.927   1.1315  142.142   1.7482  173.334   0.5704  157.603   0.9693 15.73064 1.124619 
1 1 1    5   -9   16 o  120.373   0.9072   82.919   1.2498   0.0000   0.0000   82.919   1.2498  ?   ?   120.373   0.9072 0.000000 0.9072015 
1 1 1    5   -8    0 o  474.977   9.7082  1296.19   52.773  1161.69  236.386  1303.24   54.139  426.918   49.287  476.223   9.9335 -49.30545 50.27822 
1 1 1    5   -8    1 o   53.908   5.9497   16.855   3.6095   34.652   4.3007 -25.5543   6.6389   77.630   4.8654  ?   ?  0.000000 4.865364 
1 1 1    5   -8    2 o  314.602   4.2662  566.741   15.360  523.850   21.126  614.840   22.372  302.356   6.1054  327.574   5.9677 -25.21811 8.537490 
1 1 1    5   -8    3 o  383.408   5.6622  842.132   24.845  869.694   35.329  815.161   34.948  389.421   7.9270  376.996   8.1001 12.42499 11.33352 
1 1 1    5   -8    4 o  277.103   3.3651  439.558   10.672  465.372   15.350  415.410   14.847  285.072   4.7051  269.330   4.8167 15.74161 6.733397 
1 1 1    5   -8    5 o  299.397   4.9906  513.350   17.100  515.332   17.293  425.876  114.882  299.972   5.0371  263.876   39.235 36.09622 39.55711 
1 1 1    5   -8    6 o  145.285   1.0914  120.789   1.8147  131.599   62.655  120.780   1.8155  145.730   37.385  145.279   1.0919 0.4502411 37.40069 
1 1 1    5   -8    7 o  415.032   9.3598  988.411   44.457  988.411   44.457   0.0000   0.0000  415.032   9.3598  ?   ?  0.000000 9.359774 
1 1 1    5   -8    9 o  254.718   3.9738  371.464   11.584   0.0000   0.0000  371.464   11.584  ?   ?   254.718   3.9738 0.000000 3.973751 
1 1 1    5   -8   10 o  572.835   9.1063  1883.06   59.699  1977.35   84.976  1791.18   83.889  586.222   12.666  557.826   13.140 28.39648 18.25088 
1 1 1    5   -8   11 o  328.583   4.3723  618.237   16.442  686.894   23.762  555.171   22.774  346.244   5.9966  311.252   6.3934 34.99161 8.765588 
1 1 1    5   -8   12 o  233.900   3.6740  313.216   9.8348  311.455   9.8965  453.232   88.245  233.240   3.7075  276.040   28.335 -42.80019 28.57654 
1 1 1    5   -8   13 o  449.419   10.083  1160.35   51.863  1394.31  244.108  1149.29   53.074  473.112   45.651  447.222   10.370 25.89056 46.81343 
1 1 1    5   -8   14 o  146.857   0.4908  123.412   0.8248  119.750   0.9774  132.473   1.5375  144.661   0.5904  152.150   0.8829 -7.489426 1.062137 
1 1 1    5   -8   15 o  135.923   0.4720  105.720   0.7342  105.305   0.8745  106.713   1.3513  135.655   0.5633  136.558   0.8647 -0.9023743 1.031952 
1 1 1    5   -8   16 o  209.351   1.2825  250.816   3.0728  273.196   4.7126  234.263   4.0530  218.480   1.8847  202.317   1.7504 16.16312 2.572188 
1 1 1    5   -8   17 o   21.920   10.487 -10.3074   7.4527  -9.7608   7.4798 -85.2167   87.565   22.280   10.616   77.708   36.824 -55.42786 38.32389 
1 1 1    5   -8   18 o   80.468   1.0783   37.056   0.9931   33.396   28.612   37.061   0.9937   76.950   26.650   80.473   1.0789 -3.522820 26.67155 
1 1 1    5   -8   19 o   86.605   34.964   31.800   53.512   31.800   53.512   0.0000   0.0000   86.605   34.964  ?   ?  0.000000 34.96391 
1 1 1    5   -8   20 o  109.255   1.0215   68.315   1.2773   54.777   37.840   68.330   1.2780   92.407   30.662  109.268   1.0220 -16.86115 30.67933 
1 1 1    5   -8   21 o  237.556   3.6896  323.642   10.031  413.635   92.037  322.560   10.091  246.191   33.539  237.155   3.7180 9.036224 33.74406 
1 1 1    5   -7    0 o  403.470   5.8939  932.761   27.215  899.891   38.201  966.636   38.781  396.022   8.4287  410.468   8.2555 -14.44653 11.79817 
1 1 1    5   -7    1 o  284.309   3.7851  462.779   12.316  426.307   17.087  502.213   17.767  272.798   5.4730  296.104   5.2431 -23.30521 7.579108 
1 1 1    5   -7    2 o  233.936   2.5944  313.229   6.9459  323.626   9.9326  303.280   9.7168  237.760   3.6503  230.164   3.6888 7.596069 5.189627 
1 1 1    5   -7    3 o  287.138   5.4899  472.255   18.041  472.255   18.041   0.0000   0.0000  287.138   5.4899  ?   ?  0.000000 5.489891 
1 1 1    5   -7    4 o  263.429   4.9688  397.401   14.980  397.401   14.980   0.0000   0.0000  263.429   4.9688  ?   ?  0.000000 4.968822 
1 1 1    5   -7    5 o  386.358   5.5990  854.969   24.757  806.558   34.600  905.756   35.439  375.073   8.0604  397.495   7.7902 -22.42166 11.20971 
1 1 1    5   -7    6 o  487.802   9.5082  1365.13   53.081   0.0000   0.0000  1365.13   53.081  ?   ?   487.802   9.5082 0.000000 9.508164 
1 1 1    5   -7    7 o  631.183   10.034  2286.09   72.479  2694.27  105.276  1918.29   99.933  684.460   13.440  577.159   15.129 107.3016 20.23644 
1 1 1    5   -7    8 o  105.159   0.8011   63.281   0.9641   73.267   1.4130   54.580   1.3189  113.153   1.0911   97.662   1.1800 15.49059 1.607156 
1 1 1    5   -7    9 o  449.980   10.332  1162.17   53.207   0.0000   0.0000  1162.17   53.207  ?   ?   449.980   10.332 0.000000 10.33177 
1 1 1    5   -7   10 o  600.554   9.1644  2069.02   62.988  1906.99   87.748  2241.25   90.471  575.757   13.317  624.339   12.662 -48.58167 18.37537 
1 1 1    5   -7   11 o  573.092   8.6316  1883.83   56.613  1841.84   79.693  1926.62   80.438  565.980   12.303  578.895   12.141 -12.91534 17.28525 
1 1 1    5   -7   12 o  376.567   7.4012  812.926   31.897  813.254   32.644  806.012  149.934  376.626   7.5734  365.741   36.300 10.88507 37.08128 
1 1 1    5   -7   13 o  334.410   4.3416  640.349   16.616  538.838   22.461  763.058   24.695  306.641   6.4002  364.943   5.9126 -58.30283 8.713316 
1 1 1    5   -7   14 o  513.340   8.6203  1512.16   50.644  980.885  190.296  1552.66   52.539  398.930   42.327  520.133   8.8260 -121.2024 43.23758 
1 1 1    5   -7   15 o  352.437   4.9406  711.489   19.928  698.445   28.067  724.750   28.299  349.011   7.0268  355.530   6.9549 -6.518768 9.886674 
1 1 1    5   -7   16 o  169.216   0.5201  163.854   1.0073  156.924   1.3452  172.698   1.5197  165.598   0.7098  173.721   0.7644 -8.123215 1.043120 
1 1 1    5   -7   17 o  222.687   1.4405  283.797   3.6712  293.186   8.0603  281.340   4.1237  226.294   3.1123  221.717   1.6251 4.576035 3.511042 
1 1 1    5   -7   18 o  178.180   32.939  200.422   64.694  200.422   64.694   0.0000   0.0000  178.180   32.939  ?   ?  0.000000 32.93888 
1 1 1    5   -7   19 o  100.771   1.1191   58.115   1.2906   0.0000   0.0000   58.115   1.2906  ?   ?   100.771   1.1191 0.000000 1.119052 
1 1 1    5   -7   20 o   61.598   27.344  -6.5957   38.488  -6.5957   38.488   0.0000   0.0000   61.598   27.344  ?   ?  0.000000 27.34430 
1 1 1    5   -7   21 o   53.259   1.6309   16.238   0.9941   31.717   26.151   16.215   0.9948   73.146   25.470   53.222   1.6332 19.92384 25.52207 
1 1 1    5   -7   22 o  113.479   0.9720   73.701   1.2624   0.0000   0.0000   73.701   1.2624  ?   ?   113.479   0.9720 0.000000 0.9720387 
1 1 1    5   -6    0 o  381.015   7.6613  832.548   33.408   0.0000   0.0000  832.548   33.408  ?   ?   381.015   7.6613 0.000000 7.661328 
1 1 1    5   -6    1 o  292.155   5.1266  488.890   17.141   0.0000   0.0000  488.890   17.141  ?   ?   292.155   5.1266 0.000000 5.126628 
1 1 1    5   -6    3 o  173.628   0.9249  172.513   1.8378   0.0000   0.0000  172.513   1.8378  ?   ?   173.628   0.9249 0.000000 0.9248882 
1 1 1    5   -6    4 o  192.847   1.9289  212.836   4.2572  212.828   4.2673  214.526   61.710  192.843   1.9335  188.984   29.495 3.859299 29.55861 
1 1 1    5   -6    5 o  164.567   0.9281  154.976   1.7479  288.501   74.729  154.903   1.7484  219.604   30.562  164.528   0.9286 55.07614 30.57620 
1 1 1    5   -6    6 o  253.872   2.6497  368.877   7.6984  322.781   10.271  427.967   11.629  237.456   3.7796  273.424   3.7163 -35.96831 5.300590 
1 1 1    5   -6    7 o  173.842   0.6342  172.934   1.2618  159.280   1.6283  193.452   1.9962  166.837   0.8528  183.865   0.9486 -17.02736 1.275622 
1 1 1    5   -6    8 o  395.169   5.4195  894.255   24.510  859.110   34.368  930.627   34.963  387.173   7.7564  402.979   7.5810 -15.80688 10.84586 
1 1 1    5   -6    9 o  265.296   2.7127  402.819   8.2363  378.657   11.372  429.478   11.945  257.191   3.8635  273.909   3.8105 -16.71738 5.426448 
1 1 1    5   -6   10 o  330.725   6.3239  626.549   23.936   0.0000   0.0000  626.549   23.936  ?   ?   330.725   6.3239 0.000000 6.323950 
1 1 1    5   -6   11 o  272.708   3.3164  425.695   10.351  397.361   14.307  456.816   14.994  263.434   4.7454  282.459   4.6382 -19.02548 6.635615 
1 1 1    5   -6   12 o  334.952   5.3186  642.547   20.388   0.0000   0.0000  642.547   20.388  ?   ?   334.952   5.3186 0.000000 5.318625 
1 1 1    5   -6   13 o  265.007   4.1169  402.091   12.486  401.929   12.633  408.993   82.277  264.952   4.1661  262.696   27.789 2.256226 28.09928 
1 1 1    5   -6   14 f  304.530   5.2287  531.182   18.223  531.936   18.537  509.492   99.446  304.741   5.3151  292.366   30.154 12.37445 30.61854 
1 1 1    5   -6   15 o  162.019   0.6507  150.213   1.2066  150.221   1.2071  141.530   39.929  162.023   0.6510  154.041   23.384 7.982300 23.39308 
1 1 1    5   -6   16 o  167.397   0.7434  160.352   1.4242  160.331   1.4248  185.622   48.563  167.386   0.7438  176.256   24.757 -8.869949 24.76858 
1 1 1    5   -6   17 o  210.648   3.0335  254.026   7.3131  254.049   7.3374  250.587   89.938  210.658   3.0434  198.304   40.984 12.35352 41.09696 
1 1 1    5   -6   18 o  185.557   0.8070  197.032   1.7139  155.257   13.155  197.753   1.7286  164.477   6.9885  185.896   0.8125 -21.41873 7.035546 
1 1 1    5   -6   21 o  118.905   0.9278   80.914   1.2626   99.029   41.687   80.897   1.2632  121.859   30.075  118.893   0.9284 2.965889 30.08892 
1 1 1    5   -6   22 o   57.929   2.5542   19.224   1.6934   8.7248   26.884   19.266   1.6967   58.120   24.259   57.992   2.5565 0.1279678 24.39332 
1 1 1    5   -6   23 o   64.327   2.8605   23.717   2.1059   17.841   31.670   23.743   2.1105   65.806   26.779   64.362   2.8653 1.443863 26.93161 
1 1 1    5   -5    0 o  402.004   8.5213  927.436   39.204   0.0000   0.0000  927.436   39.204  ?   ?   402.004   8.5213 0.000000 8.521284 
1 1 1    5   -5    1 o  297.465   5.5420  506.940   18.867   0.0000   0.0000  506.940   18.867  ?   ?   297.465   5.5420 0.000000 5.541999 
1 1 1    5   -5    2 o  283.742   3.7491  460.940   12.174  417.123   16.786  509.565   17.683  269.841   5.4356  298.261   5.1804 -28.42053 7.508835 
1 1 1    5   -5    3 o  501.563   10.706  1445.45   61.455  1445.45   61.455   0.0000   0.0000  501.563   10.706  ?   ?  0.000000 10.70610 
1 1 1    5   -5    4 o   68.589   4.4557   27.052   3.4787   27.038   3.4913   29.058   41.025   68.570   4.4734   82.384   31.384 -13.81421 31.70104 
1 1 1    5   -5    5 o  352.390   6.6913  711.596   26.986  672.101  149.335  712.930   27.437  332.301   40.076  352.712   6.7971 -20.41083 40.64865 
1 1 1    5   -5    6 o  315.987   3.9857  571.623   14.413  485.233   19.522  675.142   21.370  291.053   5.8609  343.340   5.4386 -52.28738 7.995493 
1 1 1    5   -5    7 o  252.727   2.5206  365.550   7.2905  370.547   10.369  360.664   10.252  254.426   3.5611  251.010   3.5689 3.416077 5.041684 
1 1 1    5   -5    8 o  494.187   7.3110  1399.41   41.349  1494.16   60.156  1314.55   56.930  510.299   10.300  478.636   10.393 31.66360 14.63257 
1 1 1    5   -5    9 o  323.819   4.1727  600.284   15.464  593.368   21.854  607.219   21.884  321.878   5.9327  325.616   5.8724 -3.737762 8.347546 
1 1 1    5   -5   10 o  336.665   4.6071  648.916   17.751  653.064   25.124  644.781   25.084  337.653   6.5017  335.504   6.5328 2.149750 9.216778 
1 1 1    5   -5   11 o  187.609   0.8414  201.411   1.8066   0.0000   0.0000  201.411   1.8066  ?   ?   187.609   0.8414 0.000000 0.8414163 
1 1 1    5   -5   12 o   97.141   0.6518   53.998   0.7247   47.651   0.8604   69.495   1.3443   91.253   0.8238  110.201   1.0659 -18.94791 1.347185 
1 1 1    5   -5   13 o  326.346   4.1484  609.749   15.494  526.712   20.992  709.106   22.963  303.224   6.0492  351.851   5.7025 -48.62723 8.313346 
1 1 1    5   -5   14 o  469.219   9.5343  1263.63   51.199   0.0000   0.0000  1263.63   51.199  ?   ?   469.219   9.5343 0.000000 9.534279 
1 1 1    5   -5   15 o  151.202   0.5418  130.825   0.9376  134.900   1.1873  124.070   1.5284  153.539   0.6757  147.246   0.9070 6.293167 1.131014 
1 1 1    5   -5   16 o  308.807   5.1017  546.248   18.030  546.248   18.030   0.0000   0.0000  308.807   5.1017  ?   ?  0.000000 5.101676 
1 1 1    5   -5   17 o  258.741   2.7851  383.222   8.2472  388.814   11.972  378.171   11.378  260.573   4.0145  256.989   3.8685 3.584595 5.575053 
1 1 1    5   -5   18 o  121.135   0.9619   83.970   1.3335   58.110   9.9350   84.445   1.3457  100.189   8.7525  121.476   0.9679 -21.28757 8.805829 
1 1 1    5   -5   22 o   26.515   7.9061   4.1130   2.5801   33.819   33.807   3.9389   2.5877   77.012   28.672   26.059   7.9512 50.95277 29.75361 
1 1 1    5   -5   23 o  129.102   0.9810   95.393   1.4494   94.921   41.394   95.394   1.4503  116.299   30.663  129.103   0.9816 -12.80329 30.67916 
1 1 1    5   -5   24 o   90.300   41.366   23.847   96.478   23.847   96.478   0.0000   0.0000   90.300   41.366  ?   ?  0.000000 41.36576 
1 1 1    5   -4    0 o  248.866   4.5042  354.715   12.829  354.715   12.829   0.0000   0.0000  248.866   4.5042  ?   ?  0.000000 4.504185 
1 1 1    5   -4    1 o  178.620   2.1791  182.608   4.4545  182.608   4.4545   0.0000   0.0000  178.620   2.1791  ?   ?  0.000000 2.179069 
1 1 1    5   -4    2 o  104.022   1.5689   61.925   1.8678   70.045   2.3293   47.300   3.1259  110.630   1.8397   90.900   3.0048 19.73053 3.523275 
1 1 1    5   -4    3 o  267.794   2.9344  410.507   8.9931  355.439   12.061  479.457   13.496  249.139   4.2301  289.364   4.0753 -40.22580 5.873801 
1 1 1    5   -4    4 o  582.213   12.566  1951.29   83.730  1953.89   86.484  1912.41  334.428  582.487   12.973  546.734   54.160 35.75269 55.69226 
1 1 1    5   -4    5 o  253.308   3.9218  367.366   11.369  376.907   98.152  367.236   11.446  249.076   35.432  253.262   3.9490 -4.186462 35.65094 
1 1 1    5   -4    6 o  108.830   0.6922   67.775   0.8622   61.246   1.1987   74.773   1.2410  103.454   1.0124  114.309   0.9486 -10.85490 1.387382 
1 1 1    5   -4    7 o  248.780   2.7366  354.236   7.7914  355.604   11.086  352.902   10.953  249.231   3.8866  248.283   3.8546 0.9478302 5.473907 
1 1 1    5   -4    8 o  290.130   3.6784  481.850   12.214  460.730   17.111  503.792   17.440  283.647   5.2710  296.612   5.1376 -12.96490 7.360597 
1 1 1    5   -4    9 o  430.226   6.5018  1060.27   32.013  1118.74   45.637  1003.63   44.918  441.714   9.0277  418.340   9.3820 23.37421 13.02003 
1 1 1    5   -4   10 o  303.628   4.1095  527.745   14.280  512.208   20.053  543.730   20.340  299.063   5.8589  308.132   5.7679 -9.068848 8.221678 
1 1 1    5   -4   11 o  184.875   0.5857  195.581   1.2392  180.269   1.4318  241.263   2.4731  177.490   0.7049  205.331   1.0524 -27.84131 1.266690 
1 1 1    5   -4   12 o  195.736   1.1086  219.242   2.4833   0.0000   0.0000  219.242   2.4833  ?   ?   195.736   1.1086 0.000000 1.108564 
1 1 1    5   -4   13 o  430.773   9.5987  1064.58   47.322   0.0000   0.0000  1064.58   47.322  ?   ?   430.773   9.5987 0.000000 9.598715 
1 1 1    5   -4   14 o  492.508   7.5963  1390.50   42.817  1509.04   61.575  1279.53   59.578  512.655   10.495  471.980   11.030 40.67511 15.22498 
1 1 1    5   -4   15 o  411.818   6.0368  971.676   28.452  965.815   40.120  977.607   40.356  410.318   8.5435  412.815   8.5419 -2.497498 12.08122 
1 1 1    5   -4   16 o  355.417   5.0768  723.547   20.650  718.828   29.090  728.341   29.319  354.083   7.1787  356.418   7.1877 -2.334442 10.15856 
1 1 1    5   -4   17 o  172.529   0.7597  170.335   1.5000  242.453   4.0714  159.009   1.6135  205.827   1.7284  166.694   0.8458 39.13301 1.924252 
1 1 1    5   -4   19 o  141.534   0.8625  114.633   1.3970  274.166   15.001  113.237   1.4031  218.640   5.9950  140.669   0.8716 77.97069 6.058035 
1 1 1    5   -4   21 o  123.179   0.9690   86.835   1.3660  106.004   42.358   86.815   1.3667  127.323   29.626  123.165   0.9696 4.158043 29.64171 
1 1 1    5   -4   24 o  120.083   1.1823   82.541   1.6248   57.293   41.951   82.579   1.6260   90.250   32.186  120.111   1.1829 -29.86082 32.20787 
1 1 1    5   -4   25 o  121.874   1.2208   85.030   1.7028   0.0000   0.0000   85.030   1.7028  ?   ?   121.874   1.2208 0.000000 1.220799 
1 1 1    5   -3    0 o  175.267   0.8621  175.786   1.7292  166.751   2.0301  199.670   3.3008  170.702   1.0392  186.787   1.5441 -16.08514 1.861205 
1 1 1    5   -3    1 o  418.293   5.7121  1002.82   27.345  906.651   37.941  1106.77   39.446  397.373   8.3428  439.128   7.8490 -41.75455 11.45467 
1 1 1    5   -3    2 f  383.332   5.1249  841.918   22.483  804.521   31.480  880.855   32.121  374.471   7.3455  391.859   7.1625 -17.38770 10.25952 
1 1 1    5   -3    3 f  239.440   2.2736  328.144   6.2302  314.073   8.6266  343.485   9.0075  234.222   3.2182  244.943   3.2132 -10.72198 4.547697 
1 1 1    5   -3    4 o  115.910   1.0152   76.884   1.3468   76.870   1.3476   87.859   38.689  115.900   1.0159  119.507   28.658 -3.606125 28.67599 
1 1 1    5   -3    5 o  208.518   1.6802  248.830   4.0096  225.479   57.909  248.943   4.0193  194.130   26.778  208.565   1.6839 -14.43523 26.83040 
1 1 1    5   -3    6 o  226.588   1.9672  293.834   5.1014  290.105   7.2392  297.512   7.1900  225.129   2.8097  227.986   2.7556 -2.857254 3.935478 
1 1 1    5   -3    7 o  436.648   6.2742  1092.39   31.353  1065.37   44.120  1119.96   44.564  430.932   8.9460  441.851   8.8127 -10.91898 12.55766 
1 1 1    5   -3    8 o  596.842   9.2987  2043.46   63.516  2095.94   90.219  1991.89   89.435  603.728   13.057  588.503   13.279 15.22540 18.62329 
1 1 1    5   -3    9 o  662.712   13.404  2524.94  101.659   0.0000   0.0000  2524.94  101.659  ?   ?   662.712   13.404 0.000000 13.40368 
1 1 1    5   -3   10 o  684.307   10.837  2687.20   84.871  3105.89  123.061  2307.41  117.205  734.833   14.633  633.009   16.179 101.8245 21.81444 
1 1 1    5   -3   11 o  365.854   5.0960  766.386   21.337  827.862   30.563  707.935   29.802  380.142   7.0251  351.508   7.4081 28.63382 10.20943 
1 1 1    5   -3   12 o  106.498   0.6685   64.901   0.8147   69.844   1.0530   57.530   1.2860  110.478   0.8329  100.266   1.1207 10.21191 1.396278 
1 1 1    5   -3   13 o  147.059   0.8879  123.755   1.4944   0.0000   0.0000  123.755   1.4944  ?   ?   147.059   0.8879 0.000000 0.8879339 
1 1 1    5   -3   14 o  223.491   1.7757  285.843   4.5417  338.803   6.9201  245.771   6.0195  243.305   2.4852  207.224   2.5382 36.08046 3.552261 
1 1 1    5   -3   15 o  211.697   1.2146  256.459   2.9428  271.909   4.0537  239.245   4.2789  217.976   1.6250  204.462   1.8286 13.51392 2.446288 
1 1 1    5   -3   16 o  147.399   0.6034  124.326   1.0179  136.373   1.4439  112.425   1.4351  154.374   0.8173  140.166   0.8946 14.20860 1.211746 
1 1 1    5   -3   17 o  155.509   0.7963  138.386   1.4171  191.558   3.8568  130.087   1.5237  182.951   1.8420  150.774   0.8830 32.17743 2.042732 
1 1 1    5   -3   18 o  349.122   4.8224  698.244   19.268  739.825   28.126  661.474   26.449  359.164   6.8426  339.617   6.8049 19.54623 9.650272 
1 1 1    5   -3   19 o  232.289   3.1114  308.942   8.2715  296.750   71.313  309.108   8.3277  220.701   28.930  232.351   3.1317 -11.65039 29.09949 
1 1 1    5   -3   20 o  161.842   8.6971  151.228   16.050  151.161   16.149  156.636  144.850  161.797   8.7539  151.567   58.656 10.23024 59.30523 
1 1 1    5   -3   22 o  106.215   1.2051   64.571   1.4649   81.787   38.902   64.547   1.4659  110.080   30.041  106.195   1.2062 3.885338 30.06547 
1 1 1    5   -3   24 o  100.040   1.7132   57.308   1.9615   50.377   40.634   57.324   1.9638   86.001   31.538  100.054   1.7150 -14.05365 31.58501 
1 1 1    5   -3   25 o   63.131   28.098   3.9881   40.900   3.9881   40.900   0.0000   0.0000   63.131   28.098  ?   ?  0.000000 28.09813 
1 1 1    5   -2    0 o  202.381   1.5624  234.403   3.6188  217.247   4.9934  253.383   5.2520  194.820   2.2396  210.401   2.1811 -15.58136 3.126168 
1 1 1    5   -2    1 o  220.097   1.8880  277.257   4.7558  262.111   6.5878  293.741   6.8726  213.979   2.6901  226.524   2.6510 -12.54469 3.776844 
1 1 1    5   -2    2 o  161.521   0.6189  149.291   1.1440  165.805   1.7464  136.879   1.5142  170.218   0.8965  154.659   0.8555 15.55870 1.239159 
1 1 1    5   -2    3 o  549.578   8.6714  1735.20   54.540  1703.29   76.864  1767.55   77.402  543.394   12.360  553.600   12.217 -10.20599 17.37859 
1 1 1    5   -2    4 o   70.189   1.7033   28.195   1.3682   28.219   1.3705   21.286   23.388   70.219   1.7055   65.867   23.962 4.351700 24.02226 
1 1 1    5   -2    5 o  255.996   3.7620  375.242   11.022  347.489   76.840  375.825   11.137  240.574   28.460  256.193   3.7984 -15.61868 28.71276 
1 1 1    5   -2    6 o  466.049   6.6218  1245.08   35.319  1252.95   50.083  1237.31   49.815  467.106   9.3687  464.180   9.3772 2.926331 13.25534 
1 1 1    5   -2    7 o  225.140   1.6421  290.078   4.2311  280.459   5.7460  301.472   6.2537  221.366   2.2681  229.507   2.3809 -8.140854 3.288290 
1 1 1    5   -2    8 f  582.576   9.0976  1947.13   60.656  1927.94   85.673  1966.41   85.890  578.938   12.931  584.708   12.835 -5.770691 18.21923 
1 1 1    5   -2    9 o  258.158   3.1429  381.469   9.2857  423.078   13.486  343.960   12.804  271.840   4.3349  245.101   4.5647 26.73918 6.295056 
1 1 1    5   -2   10 o  519.230   11.528  1547.88   68.506   0.0000   0.0000  1547.88   68.506  ?   ?   519.230   11.528 0.000000 11.52847 
1 1 1    5   -2   11 o  838.373   13.065  4038.25  125.354  4234.36  178.201  3846.15  176.369  856.880   18.172  816.406   18.876 40.47369 26.20159 
1 1 1    5   -2   12 o  164.518   0.5627  154.881   1.0594  151.472   1.3739  159.882   1.6640  162.697   0.7379  167.152   0.8698 -4.455154 1.140640 
1 1 1    5   -2   13 o  278.027   3.5228  442.462   11.209  423.031   15.500  463.766   16.230  271.812   4.9826  284.598   4.9830 -12.78607 7.046758 
1 1 1    5   -2   14 o  505.261   10.384  1465.28   60.047   0.0000   0.0000  1465.28   60.047  ?   ?   505.261   10.384 0.000000 10.38428 
1 1 1    5   -2   15 o  267.166   2.9276  408.554   8.9513  392.605   12.213  427.067   13.158  261.865   4.0752  273.112   4.2097 -11.24625 5.859029 
1 1 1    5   -2   16 o  395.625   7.9109  897.671   35.819  886.743  168.330  898.189   36.658  381.589   39.097  395.718   8.0944 -14.12885 39.92601 
1 1 1    5   -2   17 o  458.218   9.5074  1205.90   49.858  1177.46  213.769  1207.53   51.272  435.485   43.473  458.481   9.7714 -22.99554 44.55736 
1 1 1    5   -2   18 o  184.850   3.7906  195.659   8.0192  196.200   8.0451  112.013  100.011  185.105   3.7976  138.228   49.654 46.87677 49.79854 
1 1 1    5   -2   20 o  247.740   3.7977  351.593   10.768   0.0000   0.0000  351.593   10.768  ?   ?   247.740   3.7977 0.000000 3.797718 
1 1 1    5   -2   21 o  116.705   1.1404   77.948   1.5231   95.420   15.306   77.774   1.5307  127.938   10.548  116.574   1.1473 11.36459 10.60984 
1 1 1    5   -2   23 o  149.395   31.590  156.321   52.323  156.321   52.323   0.0000   0.0000  149.395   31.590  ?   ?  0.000000 31.58983 
1 1 1    5   -2   25 o  178.175   0.9336  181.706   1.9037  136.484   54.780  181.761   1.9048  129.433   35.784  178.202   0.9340 -48.76860 35.79610 
1 1 1    5   -1    0 o  370.196   5.0604  785.394   21.439  804.981   30.509  766.286   30.134  374.508   7.1183  365.382   7.2063 9.125671 10.12920 
1 1 1    5   -1    1 o  101.641   0.8311   59.118   0.9667   66.192   1.4366   53.263   1.3069  107.548   1.1672   96.474   1.1837 11.07368 1.662346 
1 1 1    5   -1    2 o  292.773   3.4437  490.833   11.539  536.009   16.806  450.547   15.871  305.850   4.8013  280.398   4.9456 25.45224 6.892893 
1 1 1    5   -1    3 o  486.274   7.1112  1356.99   39.575  1371.29   56.123  1342.85   55.813  488.133   10.046  483.031   10.096 5.102448 14.24298 
1 1 1    5   -1    4 o  246.107   3.6563  346.841   10.298  346.566   10.392  361.941   76.941  246.008   3.6910  244.989   27.942 1.018372 28.18441 
1 1 1    5   -1    5 o   94.408   0.7747   51.003   0.8370   57.631   1.1867   44.440   1.1808  100.353   1.0333   88.123   1.1708 12.22993 1.561551 
1 1 1    5   -1    6 o  308.023   5.2603  543.591   18.543  493.846  100.704  545.337   18.866  286.095   31.266  308.511   5.3433 -22.41583 31.71900 
1 1 1    5   -1    7 o  468.816   6.7823  1259.95   36.390  1216.14   51.178  1304.74   51.752  460.160   9.7180  476.669   9.4866 -16.50864 13.58069 
1 1 1    5   -1    8 o  310.691   4.1909  552.692   14.902  547.699   20.956  557.800   21.195  309.192   5.9221  312.030   5.9351 -2.837402 8.384356 
1 1 1    5   -1    9 o  260.411   3.5178  388.193   10.484   0.0000   0.0000  388.193   10.484  ?   ?   260.411   3.5178 0.000000 3.517787 
1 1 1    5   -1   10 o  248.108   2.4855  352.305   7.0574  372.524   10.074  332.821   9.8897  255.108   3.4506  241.128   3.5837 13.98024 4.974921 
1 1 1    5   -1   11 o  460.337   6.8310  1213.97   35.988  1295.12   51.377  1135.80   50.426  475.229   9.4463  444.994   9.9015 30.23569 13.68478 
1 1 1    5   -1   12 o  424.518   6.0526  1032.13   29.406  988.514   41.155  1077.62   42.032  415.266   8.6595  433.594   8.4702 -18.32852 12.11331 
1 1 1    5   -1   13 o  263.702   3.0739  398.009   9.2770  422.217   13.239  374.657   13.003  271.574   4.2597  255.816   4.4415 15.75735 6.153956 
1 1 1    5   -1   14 o  421.926   8.3041  1020.61   40.098  930.131  175.606  1025.59   41.186  393.088   39.573  422.933   8.5091 -29.84482 40.47730 
1 1 1    5   -1   15 o  338.266   6.8746  655.746   26.614   0.0000   0.0000  655.746   26.614  ?   ?   338.266   6.8746 0.000000 6.874602 
1 1 1    5   -1   16 o  506.585   10.954  1474.86   63.510  1471.62   65.390  1528.67  266.773  505.961   11.293  495.239   47.657 10.72211 48.97640 
1 1 1    5   -1   17 o  405.122   5.8560  940.471   27.151  980.279   38.862  902.513   37.948  413.327   8.2154  396.574   8.3612 16.75305 11.72191 
1 1 1    5   -1   18 f  491.474   11.505  1390.85   64.713  1390.85   64.713   0.0000   0.0000  491.474   11.505  ?   ?  0.000000 11.50512 
1 1 1    5   -1   19 o  355.418   4.8015  723.798   19.531  773.956   29.929  686.600   25.775  367.238   7.1212  345.974   6.5095 21.26337 9.648084 
1 1 1    5   -1   21 o  110.220   1.2539   69.529   1.5817   43.746   16.182   69.777   1.5893   84.656   17.287  110.417   1.2577 -25.76131 17.33310 
1 1 1    5   -1   22 o   85.713   2.2820   42.073   2.2385   22.600   16.081   42.458   2.2605   61.513   19.969   86.103   2.2939 -24.58998 20.09989 
1 1 1    5   -1   23 o  229.246   33.835  372.810   86.102  372.810   86.102   0.0000   0.0000  229.246   33.835  ?   ?  0.000000 33.83514 
1 1 1    5   -1   24 o  131.890   33.783  131.961   51.219  131.961   51.219   0.0000   0.0000  131.890   33.783  ?   ?  0.000000 33.78334 
1 1 1    5   -1   25 o   70.323   5.9950   28.804   4.7788 -41.2338   39.621   29.838   4.8139   49.151   23.685   71.596   5.9283 -22.44559 24.41553 
1 1 1    5    0    0 o  518.188   8.0287  1542.57   47.614  1553.14   67.473  1532.08   67.200  518.944   11.361  515.403   11.393 3.541382 16.08910 
1 1 1    5    0    1 o  301.453   3.6950  520.434   12.748  512.536   17.969  528.439   18.088  299.031   5.2505  303.639   5.2052 -4.608093 7.393384 
1 1 1    5    0    2 o  354.610   4.5921  720.468   18.636  737.432   26.496  703.858   26.218  358.540   6.4572  350.272   6.5402 8.268219 9.190724 
1 1 1    5    0    3 o  450.434   6.7703  1164.08   34.901  1159.00   49.331  1169.18   49.384  448.848   9.6033  450.823   9.5716 -1.975372 13.55869 
1 1 1    5    0    4 o  110.749   0.9474   70.190   1.2009   70.166   1.2016   89.874   35.089  110.731   0.9482  120.878   26.126 -10.14716 26.14338 
1 1 1    5    0    5 o  488.270   9.5614  1370.84   53.429  1384.40   55.157  1164.53  215.182  490.612   9.8234  427.522   44.638 63.09012 45.70584 
1 1 1    5    0    6 o  112.387   0.6246   72.278   0.8034   64.870   1.0399   83.247   1.2653  106.470   0.8534  120.612   0.9167 -14.14172 1.252420 
1 1 1    5    0    7 o  290.123   3.7663  481.937   12.505  306.319   73.636  487.152   12.690  225.712   29.190  291.687   3.8014 -65.97466 29.43621 
1 1 1    5    0    8 o  115.798   0.9353   76.733   1.2395   50.250   36.992   76.763   1.2402   93.371   30.285  115.820   0.9356 -22.44966 30.29902 
1 1 1    5    0    9 o   24.276   9.1415   2.4497   3.4558  -0.3029   37.004   2.4739   3.4710   65.176   27.887   24.355   9.1634 40.82107 29.35359 
1 1 1    5    0   10 o  609.573   13.531  2136.97   94.397  2215.44  380.260  2131.82   97.447  594.661   56.556  608.733   13.988 -14.07141 58.25959 
1 1 1    5    0   11 o  236.914   3.3632  321.271   9.1188  331.990   76.301  321.115   9.1847  236.805   28.743  236.856   3.3883 -0.5122375E-01 28.94236 
1 1 1    5    0   12 o  191.903   0.6575  210.735   1.4440  207.752   1.6223  222.107   3.1678  190.540   0.7440  197.009   1.4050 -6.469559 1.589819 
1 1 1    5    0   13 o  497.258   10.259  1418.55   58.381  1423.63   60.203  1338.48  239.072  498.109   10.561  470.355   44.960 27.75357 46.18373 
1 1 1    5    0   14 o  531.269   8.1650  1618.01   49.644  1688.92   71.725  1552.80   68.782  542.295   11.557  519.982   11.558 22.31317 16.34478 
1 1 1    5    0   15 o  356.642   5.2243  728.464   21.324  717.022   29.963  740.207   30.353  353.676   7.4025  359.350   7.3806 -5.674438 10.45322 
1 1 1    5    0   16 o  166.949   0.9647  159.497   1.8432   0.0000   0.0000  159.497   1.8432  ?   ?   166.949   0.9647 0.000000 0.9646707 
1 1 1    5    0   17 o  328.443   4.2088  617.741   15.820  684.331   23.220  560.050   21.613  345.573   5.8712  312.609   6.0410 32.96368 8.424072 
1 1 1    5    0   18 f  343.316   6.9248  676.012   27.208  676.012   27.208   0.0000   0.0000  343.316   6.9248  ?   ?  0.000000 6.924776 
1 1 1    5    0   19 o  300.684   5.3299  518.203   18.341   0.0000   0.0000  518.203   18.341  ?   ?   300.684   5.3299 0.000000 5.329881 
1 1 1    5    0   22 o  223.492   2.7897  286.165   7.1353  264.330   69.743  286.396   7.1730  198.543   31.764  223.581   2.8033 -25.03731 31.88779 
1 1 1    5    0   23 o  128.789   13.083   99.207   19.015   98.094   19.160  172.158  155.140  127.977   13.275  125.582   55.364 2.395401 56.93307 
1 1 1    5    0   24 o  120.058   1.2184   82.512   1.6740   72.359   46.086   82.526   1.6751   97.174   33.813  120.067   1.2191 -22.89390 33.83488 
1 1 1    5    0   25 o  105.939   1.4363   64.263   1.7414   72.422   45.766   64.251   1.7427   94.448   33.625  105.929   1.4375 -11.48047 33.65560 
1 1 1    5    0   26 o   96.033   1.9463   52.851   2.1390   91.473   48.241   52.774   2.1411  100.368   34.613   95.964   1.9496 4.404366 34.66771 
1 1 1    5    1    0 o  407.913   5.5918  953.931   26.105  984.592   37.202  924.191   36.639  414.040   7.8511  401.114   7.9814 12.92566 11.19566 
1 1 1    5    1    1 o  728.843   11.195  3062.50   93.380  3061.77  132.188  3063.22  131.931  726.011   15.909  726.206   15.874 -0.1948853 22.47423 
1 1 1    5    1    2 f  405.989   5.6460  944.950   26.233  943.266   37.062  946.641   37.138  405.247   7.9911  405.971   7.9933 -0.7239380 11.30264 
1 1 1    5    1    3 f  445.171   6.3366  1136.65   32.284  1147.93   45.701  1125.41   45.611  446.866   8.9361  442.443   9.0077 4.422699 12.68830 
1 1 1    5    1    4 o  803.771   12.515  3729.43  115.124  4012.93  164.936  3460.10  160.763  830.421   17.355  770.438   18.233 59.98376 25.17181 
1 1 1    5    1    5 o  219.290   2.0863  275.238   5.2359  299.573   7.6789  254.094   7.1579  228.753   2.9332  210.673   2.9688 18.07974 4.173384 
1 1 1    5    1    6 o  250.070   3.8256  358.101   10.949  357.638   11.057  381.491   78.524  249.906   3.8659  252.119   27.669 -2.212662 27.93806 
1 1 1    5    1    7 o  226.560   3.1108  293.845   8.0658  293.259   8.1150  341.713   73.333  226.333   3.1329  239.090   27.289 -12.75726 27.46829 
1 1 1    5    1    8 o  186.804   0.7802  199.688   1.6679  199.718   1.6690  175.177   47.707  186.818   0.7806  171.292   25.078 15.52589 25.09059 
1 1 1    5    1    9 o  546.714   11.587  1717.72   72.498  1721.99   74.851  1653.02  291.466  547.318   11.950  515.341   50.050 31.97644 51.45717 
1 1 1    5    1   10 o  222.303   2.3622  282.832   6.0097  283.112   6.0390  254.109   61.136  222.413   2.3725  207.132   26.390 15.28166 26.49600 
1 1 1    5    1   11 o  235.490   2.3686  317.376   6.3836  307.311   8.7057  329.081   9.3883  231.710   3.2829  239.774   3.4212 -8.063965 4.741582 
1 1 1    5    1   12 o   30.858   2.9502   5.4998   1.0292   2.9745   1.0912   25.837   3.0966   22.404   4.4127   67.059   4.0540 -44.65480 5.992235 
1 1 1    5    1   13 o  447.775   6.4670  1148.52   33.141  1127.53   46.582  1170.03   47.160  443.433   9.1789  451.718   9.1223 -8.284760 12.94098 
1 1 1    5    1   14 f  226.920   3.2230  294.738   8.3701  294.738   8.3701   0.0000   0.0000  226.920   3.2230  ?   ?  0.000000 3.223002 
1 1 1    5    1   15 o  129.991   0.7040   96.695   1.0473  113.127   1.3739   73.901   1.6181  140.603   0.8538  113.640   1.2442 26.96349 1.508986 
1 1 1    5    1   16 o  446.822   6.6819  1144.35   34.169  1083.03   47.845  1208.17   48.814  434.299   9.6261  458.758   9.2974 -24.45886 13.38297 
1 1 1    5    1   17 o  404.813   8.1595  940.380   37.802   0.0000   0.0000  940.380   37.802  ?   ?   404.813   8.1595 0.000000 8.159465 
1 1 1    5    1   18 o  250.286   2.9253  358.611   8.3792  366.270   13.590  353.914   10.643  252.860   4.6963  248.608   3.7406 4.252258 6.003922 
1 1 1    5    1   19 o  190.540   1.8433  207.791   4.0196  117.976   12.028  219.083   4.2648  143.167   7.3658  195.647   1.9047 -52.48036 7.608068 
1 1 1    5    1   20 o  384.760   7.2694  850.613   32.010  743.882  147.493  855.889   32.791  339.955   38.594  385.918   7.4245 -45.96292 39.30156 
1 1 1    5    1   21 o   98.779   20.576   60.416   22.506   60.140   22.640   83.368  206.524   98.497   20.740  135.404   61.446 -36.90691 64.85224 
1 1 1    5    1   23 o  116.822   13.549   82.192   17.779   82.192   17.779   0.0000   0.0000  116.822   13.549  ?   ?  0.000000 13.54935 
1 1 1    5    1   24 o  149.318   1.1313  127.628   1.9333   65.462   18.394  128.322   1.9441  102.276   16.259  149.723   1.1346 -47.44720 16.29805 
1 1 1    5    1   25 o  127.527   1.3772   93.122   2.0099  105.017   53.743   93.105   2.0113  108.414   36.549  127.516   1.3782 -19.10147 36.57543 
1 1 1    5    1   26 o   88.438   5.1472   45.397   5.1871   24.345   46.689   45.660   5.2195   68.635   30.309   88.691   5.1646 -20.05595 30.74609 
1 1 1    5    2    0 o  514.367   7.5206  1518.99   44.271  1525.10   62.783  1512.94   62.437  514.541   10.662  512.490   10.645 2.051025 15.06629 
1 1 1    5    2    1 o  171.780   0.8249  168.861   1.6217  168.861   1.6217   0.0000   0.0000  171.780   0.8249  ?   ?  0.000000 0.8249113 
1 1 1    5    2    2 o   95.037   0.7257   51.685   0.7893   57.610   1.0931   45.229   1.1410  100.336   0.9519   88.901   1.1214 11.43404 1.470986 
1 1 1    5    2    3 o  180.590   0.8322  186.627   1.7200   0.0000   0.0000  186.627   1.7200  ?   ?   180.590   0.8322 0.000000 0.8322388 
1 1 1    5    2    4 o  364.587   5.1618  761.749   21.538  803.084   30.810  722.244   30.120  374.087   7.1964  354.728   7.4193 19.35934 10.33605 
1 1 1    5    2    5 o   62.589   1.0284   22.418   0.7367   29.167   0.9687   13.162   1.1344   71.392   1.1856   47.955   2.0669 23.43716 2.382814 
1 1 1    5    2    6 o   60.919   2.3007   21.242   1.6040   21.301   1.8612   21.070   3.1624   61.001   2.6660   60.474   4.6039 0.5272369 5.320102 
1 1 1    5    2    7 o  146.338   0.5983  122.543   1.0021  122.907   1.3136  122.036   1.5498  146.554   0.7832  146.033   0.9273 0.5211182 1.213814 
1 1 1    5    2    8 f  191.061   1.5641  208.908   3.4200   0.0000   0.0000  208.908   3.4200  ?   ?   191.061   1.5641 0.000000 1.564081 
1 1 1    5    2    9 o  406.083   5.8524  944.675   27.198  884.761   37.962  1007.87   38.987  392.758   8.4455  419.229   8.1259 -26.47119 11.71997 
1 1 1    5    2   10 o  156.538   0.6126  140.221   1.0974  148.070   1.5189  131.648   1.5873  160.859   0.8250  151.677   0.9144 9.182190 1.231595 
1 1 1    5    2   11 f   79.023   0.9753   35.735   0.8820   33.610   1.0323   41.481   1.6977   76.638   1.1770   85.138   1.7424 -8.499794 2.102668 
1 1 1    5    2   12 o  169.090   0.6315  163.609   1.2221  174.405   1.6648  150.994   1.7996  174.579   0.8333  162.439   0.9680 12.13936 1.277244 
1 1 1    5    2   13 o  609.087   9.3979  2127.63   65.510  2034.41   91.875  2224.04   93.436  594.891   13.495  622.076   13.124 -27.18536 18.82419 
1 1 1    5    2   14 o  383.082   5.5257  840.472   24.226  868.822   34.383  812.523   34.139  389.331   7.7166  376.489   7.9231 12.84225 11.05989 
1 1 1    5    2   15 o  282.917   3.5746  458.216   11.574  454.157   16.199  462.448   16.542  281.603   5.0264  284.159   5.0867 -2.555756 7.151154 
1 1 1    5    2   16 o  264.526   3.0596  400.555   9.2625  400.860   13.142  400.254   13.057  264.579   4.3402  264.380   4.3152 0.1990662 6.120379 
1 1 1    5    2   17 o  412.671   5.8547  975.963   27.651  984.465   39.418  967.726   38.797  414.147   8.3165  410.620   8.2558 3.526917 11.71851 
1 1 1    5    2   18 o  649.018   14.877  2437.94  110.503   0.0000   0.0000  2437.94  110.503  ?   ?   649.018   14.877 0.000000 14.87711 
1 1 1    5    2   19 o   72.807   4.6206   30.495   3.8301   67.829   12.300   26.486   4.0305  108.073   10.060   67.774   5.2370 40.29926 11.34140 
1 1 1    5    2   20 o   33.843   10.257   6.6472   4.3167 -66.0991   19.377   10.446   4.4280   26.092   13.200   41.752   9.4829 -15.66023 16.25326 
1 1 1    5    2   22 o  170.677   0.9552  166.720   1.8658  112.365   18.766  167.263   1.8751  137.937   12.007  170.955   0.9584 -33.01790 12.04530 
1 1 1    5    2   23 o   95.922   1.7399   52.689   1.9100   26.194   17.842   52.996   1.9211   64.554   21.037   96.201   1.7449 -31.64781 21.10963 
1 1 1    5    2   25 o  156.695   2.2209  140.752   3.9827   76.902   51.879  141.131   3.9944   92.892   35.315  156.905   2.2244 -64.01247 35.38482 
1 1 1    5    2   26 o  112.407   3.7239   72.755   4.7906   61.666   51.762   72.851   4.8112   81.640   33.833  112.478   3.7375 -30.83812 34.03930 
1 1 1    5    3    0 o  709.712   10.819  2901.27   87.879  2740.36  123.106  3068.48  125.488  687.292   15.651  727.638   15.069 -40.34576 21.72622 
1 1 1    5    3    1 o  490.471   7.3737  1380.79   41.390  1318.88   58.055  1444.80   59.026  478.568   10.600  500.981   10.295 -22.41364 14.77633 
1 1 1    5    3    2 o  616.191   9.3366  2183.32   65.842  2151.77   93.004  2215.02   93.225  610.190   13.318  619.166   13.156 -8.975952 18.72041 
1 1 1    5    3    3 o  742.972   17.312  3211.21  147.201  3211.21  147.201   0.0000   0.0000  742.972   17.312  ?   ?  0.000000 17.31176 
1 1 1    5    3    4 o  232.857   1.9610  310.338   5.2258  295.240   6.9839  329.547   7.8774  227.100   2.6871  239.926   2.8688 -12.82564 3.930732 
1 1 1    5    3    5 o   85.956   0.8599   42.280   0.8459   45.794   1.1080   37.369   1.3100   89.455   1.0822   80.807   1.4165 8.648506 1.782604 
1 1 1    5    3    6 o  225.104   2.1736  290.024   5.5997  283.507   7.6261  297.649   8.2488  222.538   2.9943  228.015   3.1610 -5.476990 4.354095 
1 1 1    5    3    7 o  405.080   5.7673  940.309   26.737  888.532   37.297  995.048   38.349  393.471   8.2825  416.422   8.0467 -22.95129 11.54772 
1 1 1    5    3    8 f  278.096   2.8992  442.683   9.2271  430.688   12.705  456.072   13.423  274.262   4.0478  282.224   4.1557 -7.962097 5.801248 
1 1 1    5    3    9 o  264.527   3.2190  400.546   9.7452  434.071   14.026  369.261   13.550  275.333   4.4513  253.940   4.6623 21.39301 6.446020 
1 1 1    5    3   10 o  306.330   3.7457  537.180   13.132  538.535   18.403  535.775   18.744  306.657   5.2436  305.865   5.3548 0.7919617 7.494615 
1 1 1    5    3   11 f  547.271   8.1962  1716.87   51.335  1758.53   72.809  1675.69   72.390  553.401   11.496  540.173   11.710 13.22778 16.40961 
1 1 1    5    3   12 o  647.776   9.6665  2406.79   71.663  2401.56  101.242  2412.04  101.451  646.311   13.687  647.719   13.686 -1.408691 19.35580 
1 1 1    5    3   13 o  711.709   11.063  2907.74   90.107  2771.86  126.572  3047.37  128.307  693.694   15.943  727.510   15.410 -33.81580 22.17341 
1 1 1    5    3   14 o  555.515   8.6386  1769.73   54.921  1756.93   77.480  1782.65   77.861  552.896   12.245  556.934   12.216 -4.038025 17.29616 
1 1 1    5    3   15 o  142.824   1.0588  116.730   1.7306   0.0000   0.0000  116.730   1.7306  ?   ?   142.824   1.0588 0.000000 1.058760 
1 1 1    5    3   16 o  536.783   11.719  1657.95   71.991  1726.13  303.451  1653.88   74.106  520.134   51.660  536.031   12.080 -15.89697 53.05403 
1 1 1    5    3   17 o  584.717   9.0881  1963.93   60.816  1993.38   86.451  1935.08   85.569  587.961   12.848  579.279   12.907 8.682617 18.21150 
1 1 1    5    3   18 o  274.167   5.4752  430.834   17.180  430.967   17.354  424.331  121.391  274.204   5.5301  257.314   42.720 16.89020 43.07635 
1 1 1    5    3   21 o  151.601   1.0020  131.531   1.7384   0.0000   0.0000  131.531   1.7384  ?   ?   151.601   1.0020 0.000000 1.001979 
1 1 1    5    3   23 o  141.835   1.6059  115.193   2.6068   65.348   18.497  116.203   2.6331  102.403   16.332  142.455   1.6150 -40.05193 16.41151 
1 1 1    5    3   24 o  175.758   2.8001  177.217   5.6324  207.343   67.437  177.005   5.6522  154.905   38.264  175.652   2.8117 -20.74619 38.36730 
1 1 1    5    3   25 o   40.013   18.994 -19.9381   23.494 -20.3185   23.706   1.1285  176.424   40.099   19.048   82.906   41.674 -42.80681 45.82072 
1 1 1    5    3   26 o  101.940   36.270  112.032   53.244  115.938   54.917   50.833  217.375  102.709   36.805   78.692   40.218 24.01748 54.51697 
1 1 1    5    4    0 o  171.706   0.5695  168.712   1.1191  174.891   1.5698  162.326   1.5958  174.821   0.7846  168.423   0.8279 6.397720 1.140630 
1 1 1    5    4    1 o  471.998   6.7803  1277.99   36.626  1299.81   51.945  1256.42   51.650  475.431   9.5468  467.403   9.6556 8.027924 13.57836 
1 1 1    5    4    2 f  392.881   5.5866  884.755   25.119  982.706   35.958  791.392   35.106  413.763   7.5936  371.203   8.2636 42.56027 11.22270 
1 1 1    5    4    3 f  129.173   0.6151   95.482   0.9093   95.620   1.1564   95.259   1.4717  129.266   0.7817  129.020   0.9967 0.2455597 1.266646 
1 1 1    5    4    4 o  520.321   8.2735  1554.79   49.267  1637.96   70.254  1474.31   69.109  533.161   11.514  505.693   11.941 27.46774 16.58785 
1 1 1    5    4    5 o  115.234   0.6853   75.987   0.9037   77.503   1.1674   73.719   1.4275  116.377   0.8765  113.499   1.0990 2.878014 1.405727 
1 1 1    5    4    6 o  440.445   6.2711  1112.07   31.611  1098.44   44.549  1125.90   44.861  437.337   8.9006  442.777   8.8529 -5.440338 12.55367 
1 1 1    5    4    7 o  182.097   0.5963  189.748   1.2426  192.035   1.6749  186.949   1.8532  183.189   0.7989  180.747   0.8959 2.442535 1.200375 
1 1 1    5    4    8 o  514.148   7.6244  1515.77   44.863  1565.99   63.733  1466.45   63.164  522.084   10.667  505.169   10.925 16.91461 15.26888 
1 1 1    5    4    9 o   55.689   1.6268   17.748   1.0368   16.803   1.1115   24.078   2.8775   54.187   1.7923   64.734   3.9022 -10.54708 4.294147 
1 1 1    5    4   10 o  201.754   1.1460  232.932   2.6461  222.541   3.0410  265.321   5.3690  197.201   1.3474  215.314   2.1788 -18.11288 2.561800 
1 1 1    5    4   11 o  170.283   0.6291  165.927   1.2259  173.840   1.6908  157.156   1.7801  174.296   0.8476  165.720   0.9386 8.575317 1.264680 
1 1 1    5    4   12 o  328.122   4.3510  616.382   16.339  602.720   22.836  630.712   23.388  324.387   6.1511  331.833   6.1584 -7.446838 8.704144 
1 1 1    5    4   13 o  209.927   1.7324  252.196   4.1622  237.526   5.0268  284.184   7.4228  203.725   2.1560  222.826   2.9107 -19.10107 3.622255 
1 1 1    5    4   14 f  248.122   4.2352  352.485   12.026  368.973   84.873  352.148   12.149  248.671   30.459  248.001   4.2805 0.6696930 30.75874 
1 1 1    5    4   15 o   78.213   1.9386   35.010   1.7352   29.055   3.2289   37.428   2.0576   71.125   3.9827   80.868   2.2233 -9.742813 4.561241 
1 1 1    5    4   16 o  499.334   10.537  1433.57   60.216  1435.97   62.011  1393.97  252.092  499.681   10.844  469.536   47.570 30.14560 48.78983 
1 1 1    5    4   17 o  122.480   1.9747   85.858   2.7679   82.817   7.2123   86.384   2.9975  120.220   5.2420  122.852   2.1319 -2.631821 5.658930 
1 1 1    5    4   18 o   77.143   3.1258   34.073   2.7596   16.909   8.9961   35.855   2.8994   53.162   14.421   79.134   3.2014 -25.97236 14.77178 
1 1 1    5    4   19 o  129.422   1.1784   95.857   1.7454  -3.5351   12.780   97.747   1.7619   35.996   15.878  130.691   1.1780 -94.69516 15.92214 
1 1 1    5    4   20 o  117.469   1.2557   78.973   1.6881   0.0000   0.0000   78.973   1.6881  ?   ?   117.469   1.2557 0.000000 1.255677 
1 1 1    5    4   21 o  187.898   1.4985  202.093   3.2223  134.900   21.873  203.584   3.2578  151.270   12.753  188.589   1.5094 -37.31876 12.84239 
1 1 1    5    4   22 o   33.881   9.6810   6.8633   3.9411   62.870   19.531   4.4860   4.0239  100.381   17.645   28.995   9.9968 71.38645 20.28030 
1 1 1    5    4   23 o   23.230   10.390  -2.1714   5.6673 -39.9459   19.734   1.2241   5.9166   30.903   15.269   27.341   11.393 3.562288 19.05160 
1 1 1    5    4   24 o  177.934   2.9631  181.738   6.0340   18.826   20.930  196.506   6.3016   57.682   22.304  185.020   2.9760 -127.3376 22.50129 
1 1 1    5    5    0 o  274.393   2.8634  431.010   8.9918  432.010   12.684  430.000   12.749  274.657   4.0352  274.015   4.0654 0.6413574 5.728024 
1 1 1    5    5    1 o  320.264   4.2319  587.459   15.511  612.683   22.163  563.243   21.715  326.926   5.9235  313.445   6.0535 13.48026 8.469579 
1 1 1    5    5    2 o  272.266   3.7628  424.490   11.725   0.0000   0.0000  424.490   11.725  ?   ?   272.266   3.7628 0.000000 3.762765 
1 1 1    5    5    3 o  261.210   2.8308  390.592   8.4623  417.103   12.194  365.964   11.753  269.878   3.9481  252.787   4.0626 17.09081 5.664971 
1 1 1    5    5    4 o  337.090   4.1102  650.752   15.857  643.589   22.283  658.099   22.569  335.092   5.8105  338.848   5.8198 -3.755554 8.223865 
1 1 1    5    5    5 o   56.226   3.1569   18.155   2.0232   25.056   2.5101   5.3603   3.4180   66.071   3.3304   30.407   9.1072 35.66347 9.697073 
1 1 1    5    5    6 o  218.600   1.9251  273.487   4.8163  251.914   6.2442  305.172   7.5674  209.788   2.6008  230.895   2.8637 -21.10660 3.868457 
1 1 1    5    5    7 o  471.570   6.8370  1274.70   36.899  1229.27   51.723  1321.79   52.654  462.676   9.7680  479.802   9.5890 -17.12665 13.68810 
1 1 1    5    5    8 o  103.862   0.8586   61.730   1.0205   72.463   1.3505   47.443   1.5582  112.529   1.0487   91.051   1.4953 21.47787 1.826374 
1 1 1    5    5    9 o  324.173   4.1912  601.658   15.549  584.101   21.666  620.307   22.329  319.324   5.9285  329.073   5.9291 -9.748016 8.384573 
1 1 1    5    5   10 o  234.537   2.2286  314.812   5.9819  345.746   8.5371  284.974   8.3844  245.776   3.0351  223.128   3.2834 22.64813 4.471264 
1 1 1    5    5   11 o  101.813   0.8992   59.318   1.0478   55.934   1.2966   65.685   1.7788   98.866   1.1459  107.137   1.4507 -8.270889 1.848719 
1 1 1    5    5   12 o  690.606   15.036  2745.52  118.839  2635.49  456.771  2753.51  123.078  643.722   62.801  691.466   15.553 -47.74371 64.69862 
1 1 1    5    5   13 o   55.695   3.8936   17.845   2.4662   32.643   3.3749   0.8872   3.6128   75.410   3.9241   21.961   9.0026 53.44900 9.820696 
1 1 1    5    5   14 o  308.380   6.0956  544.862   21.513  541.098   21.836  669.223  125.522  307.306   6.2087  334.336   33.246 -27.02979 33.82047 
1 1 1    5    5   15 o  540.941   8.1152  1678.82   50.240  1713.66   71.175  1644.23   70.926  545.831   11.394  534.611   11.592 11.22034 16.25422 
1 1 1    5    5   16 o   86.153   2.5081   42.485   2.4729   11.044   4.4018   56.985   2.9892   43.033   9.2156   99.776   2.6178 -56.74287 9.580152 
1 1 1    5    5   17 o  141.870   1.2587  115.183   2.0437   96.849   8.0508  116.446   2.1129  129.993   5.4115  142.645   1.2943 -12.65228 5.564156 
1 1 1    5    5   18 f  509.209   7.4269  1489.02   43.282  1768.16   63.600  1248.24   59.070  554.080   10.030  465.209   11.095 88.87109 14.95620 
1 1 1    5    5   19 o  132.138   1.1223   99.924   1.6972   82.611   12.123  100.270   1.7141  119.439   8.9335  132.367   1.1315 -12.92726 9.004875 
1 1 1    5    5   20 o  186.712   1.8050  199.558   3.8571   0.0000   0.0000  199.558   3.8571  ?   ?   186.712   1.8050 0.000000 1.805047 
1 1 1    5    5   21 o  245.714   4.0007  346.400   11.250   0.0000   0.0000  346.400   11.250  ?   ?   245.714   4.0007 0.000000 4.000742 
1 1 1    5    5   22 o  134.981   15.765  111.621   23.895  113.710   24.045 -54.8574  214.691  136.286   15.703   98.707   49.049 37.57816 51.50175 
1 1 1    5    5   24 o   61.232   8.6440   22.480   5.8890   81.545   20.380   17.099   6.1514  112.834   16.251   52.668   10.573 60.16566 19.38731 
1 1 1    5    6    0 o   47.965   3.5705   13.245   1.9460   15.497   2.5367   10.025   3.0334   51.841   4.3148   41.300   6.6430 10.54136 7.921302 
1 1 1    5    6    1 o  445.081   9.0875  1137.72   46.289   0.0000   0.0000  1137.72   46.289  ?   ?   445.081   9.0875 0.000000 9.087484 
1 1 1    5    6    2 o  190.475   0.8656  207.615   1.8870  229.297   2.8130  189.878   2.5443  200.171   1.2279  182.154   1.2205 18.01659 1.731302 
1 1 1    5    6    3 o  138.802   0.6474  110.248   1.0283  107.024   1.3414  114.843   1.6015  136.757   0.8570  141.664   0.9878 -4.906921 1.307795 
1 1 1    5    6    4 o   72.600   1.3174   30.163   1.0946   30.114   1.1642   30.537   3.2144   72.541   1.4023   72.926   3.8653 -0.3856277 4.111763 
1 1 1    5    6    5 o  255.816   2.8314  374.596   8.2896  380.748   11.601  368.178   11.850  257.870   3.9309  253.572   4.0833 4.298615 5.667886 
1 1 1    5    6    6 o  143.439   0.6604  117.737   1.0841  120.852   1.4206  113.393   1.6776  145.324   0.8542  140.767   1.0413 4.557175 1.346824 
1 1 1    5    6    7 o  124.793   0.7695   89.116   1.0991   98.279   1.4676   77.416   1.6584  131.051   0.9785  116.311   1.2459 14.74016 1.584227 
1 1 1    5    6    8 o  127.797   0.8186   93.458   1.1973   92.354   1.3272   98.283   2.7743  127.039   0.9129  131.049   1.8498 -4.009331 2.062781 
1 1 1    5    6    9 o  129.978   1.1741   96.678   1.7465  119.259   50.096   96.650   1.7476  139.679   32.022  129.960   1.1750 9.719223 32.04357 
1 1 1    5    6   10 o  407.797   8.5493  953.462   39.900  1005.39  184.340  950.910   40.869  408.856   39.905  407.230   8.7691 1.626251 40.85675 
1 1 1    5    6   11 o  578.710   12.094  1923.82   80.101  1926.19   82.569  1885.97  330.040  578.998   12.461  552.104   52.880 26.89410 54.32863 
1 1 1    5    6   12 o  306.711   5.6975  538.787   19.999  537.675   20.329  572.278  111.539  306.389   5.7975  310.410   31.848 -4.021057 32.37183 
1 1 1    5    6   13 o  615.408   9.4095  2173.18   66.272  2153.77   93.410  2192.84   94.038  611.802   13.341  617.334   13.310 -5.532410 18.84520 
1 1 1    5    6   14 o  178.276   0.7021  181.870   1.4324  188.450   1.8951  173.100   2.1877  181.471   0.9125  173.922   1.0991 7.549057 1.428515 
1 1 1    5    6   15 o  366.325   5.2416  768.813   21.975  736.147   30.782  802.765   31.381  358.233   7.5081  374.113   7.3294 -15.87979 10.49245 
1 1 1    5    6   16 o  417.832   5.9811  1000.81   28.601  1026.60   40.731  975.732   40.171  422.808   8.4175  412.183   8.5158 10.62531 11.97379 
1 1 1    5    6   17 o  230.755   2.8658  304.846   7.5682  328.743   12.331  290.405   9.5859  239.543   4.4981  225.186   3.7196 14.35779 5.836805 
1 1 1    5    6   18 f  239.148   3.2887  327.519   9.0011  257.435   13.744  380.152   11.911  211.861   5.6685  257.597   4.0401 -45.73660 6.960942 
1 1 1    5    6   19 o  109.335   1.3819   68.417   1.7291   94.426   13.370   67.974   1.7437  127.632   9.2153  108.981   1.3981 18.65105 9.320726 
1 1 1    5    6   20 o  214.919   3.0136  264.631   7.4123   0.0000   0.0000  264.631   7.4123  ?   ?   214.919   3.0136 0.000000 3.013571 
1 1 1    5    6   21 o  189.819   11.479  212.161   24.819  212.161   24.819   0.0000   0.0000  189.819   11.479  ?   ?  0.000000 11.47888 
1 1 1    5    6   22 o   74.025   31.317   26.337   45.758   26.337   45.758   0.0000   0.0000   74.025   31.317  ?   ?  0.000000 31.31687 
1 1 1    5    6   23 o  111.347   3.5487   71.267   4.5221  -2.1450   22.097   74.476   4.6199   45.960   20.540  113.826   3.5464 -67.86584 20.84377 
1 1 1    5    6   24 o  142.905   2.9479  117.311   4.8212   94.378   21.898  118.479   4.9425  120.832   16.247  143.604   3.0073 -22.77143 16.52254 
1 1 1    5    6   25 o  114.144   4.1949   75.282   5.4798  170.718   23.212   69.649   5.6392  165.528   12.342  109.713   4.4912 55.81451 13.13368 
1 1 1    5    7    0 o   55.487   5.7384   17.826   3.5914   5.4973   37.725   17.939   3.6077   68.237   28.628   55.663   5.7459 12.57402 29.19874 
1 1 1    5    7    1 o  345.965   4.7168  685.468   18.676  714.006   26.620  657.806   26.208  352.956   6.5901  338.766   6.7598 14.18951 9.440618 
1 1 1    5    7    2 o  411.684   5.6817  971.014   26.770  935.947   37.498  1007.46   38.228  403.927   8.1117  419.092   7.9703 -15.16489 11.37209 
1 1 1    5    7    3 o  300.571   3.6377  517.221   12.513  483.050   17.218  555.476   18.217  290.399   5.1806  311.414   5.1116 -21.01447 7.277846 
1 1 1    5    7    4 o  137.858   0.7090  108.752   1.1186   94.035   1.4202  132.804   1.8156  128.189   0.9681  152.340   1.0414 -24.15030 1.421837 
1 1 1    5    7    5 o  190.975   1.7704  208.721   3.8695  213.227   63.022  208.704   3.8768  187.935   30.334  190.967   1.7739 -3.031693 30.38621 
1 1 1    5    7    6 o  276.960   4.8069  439.263   15.236  442.312   96.379  439.185   15.430  272.083   31.536  276.933   4.8686 -4.850433 31.90985 
1 1 1    5    7    7 o  482.977   9.7343  1338.66   53.806  1197.25  223.391  1347.37   55.438  442.290   44.748  484.507   9.9979 -42.21707 45.85165 
1 1 1    5    7    8 f  232.887   3.8431  310.487   10.243   0.0000   0.0000  310.487   10.243  ?   ?   232.887   3.8431 0.000000 3.843052 
1 1 1    5    7    9 o  823.542   19.097  3919.45  179.995  3897.01  186.156  4241.62  705.465  820.873   19.815  794.826   78.584 26.04688 81.04332 
1 1 1    5    7   10 o  194.379   1.2048  216.215   2.6801  214.452   3.0037  223.098   5.9361  193.585   1.3558  197.435   2.6271 -3.850296 2.956305 
1 1 1    5    7   11 o  336.433   4.6309  648.067   17.830  617.890   24.755  680.602   25.704  328.408   6.5865  344.675   6.5161 -16.26736 9.265083 
1 1 1    5    7   12 o  260.424   2.9067  388.185   8.6632  389.525   11.898  386.673   12.639  260.844   3.9855  259.879   4.2496 0.9649963 5.826134 
1 1 1    5    7   13 o  237.037   2.6122  321.590   7.0864  313.945   9.7979  329.976   10.262  234.175   3.6559  240.077   3.7348 -5.902191 5.226293 
1 1 1    5    7   14 o  119.006   0.8790   81.044   1.1972   71.717   1.7132   89.946   1.6737  111.947   1.3372  125.370   1.1665 -13.42392 1.774530 
1 1 1    5    7   15 o  619.424   9.7590  2205.58   69.182  2058.89   96.757  2359.01   98.956  596.972   14.162  639.269   13.526 -42.29718 19.58341 
1 1 1    5    7   16 o  370.749   5.3104  787.788   22.532  820.937   32.421  756.816   31.338  378.176   7.4908  363.099   7.5413 15.07703 10.62936 
1 1 1    5    7   17 o  185.356   1.8204  196.642   3.8617  200.574   7.9878  195.442   4.4115  187.135   3.7297  184.783   2.0861 2.351257 4.273438 
1 1 1    5    7   18 o  133.737   1.1899  102.357   1.8212   64.805   53.872  102.400   1.8223  104.175   36.540  133.765   1.1903 -29.58976 36.55948 
1 1 1    5    7   19 o  108.478   10.910   68.868   13.361   69.346   13.432   23.853  130.345  108.853   10.929  111.803   49.931 -2.950005 51.11335 
1 1 1    5    7   20 o   84.751   3.7211   41.192   3.6092 -45.3862   17.870   44.874   3.6852   27.785   13.862   88.462   3.6400 -60.67687 14.33193 
1 1 1    5    7   21 o  187.668   1.8534  201.695   3.9806  154.066   20.466  203.567   4.0581  161.423   11.147  188.535   1.8808 -27.11200 11.30418 
1 1 1    5    7   22 o   34.052   12.043   6.2084   5.8612 -23.5092   23.108   8.2517   6.0594   39.067   18.628   37.552   12.261 1.515491 22.30050 
1 1 1    5    7   23 o   59.073   27.992 -16.0240   50.588 -16.0240   50.588   0.0000   0.0000   59.073   27.992  ?   ?  0.000000 27.99209 
1 1 1    5    7   24 o   17.866   8.7453 -10.9872   5.9991 -49.2864   23.415  -8.2966   6.2062   31.987   15.944   19.753   9.4814 12.23382 18.55003 
1 1 1    5    7   25 o   15.737   7.9883 -26.6082   7.5011   11.291   48.362 -27.5424   7.5930   59.061   27.798   15.690   7.9720 43.37085 28.91889 
1 1 1    5    8    0 o  489.869   7.6004  1375.53   42.611  1387.32   60.288  1363.77   60.233  491.548   10.717  487.346   10.799 4.201721 15.21435 
1 1 1    5    8    1 o  141.320   0.6751  114.283   1.0919  113.967   1.4852  114.655   1.6107  141.124   0.9196  141.548   0.9943 -0.4246521 1.354337 
1 1 1    5    8    2 f  172.003   0.6726  169.297   1.3240  168.141   1.7779  170.735   1.9838  171.415   0.9063  172.731   1.0035 -1.316650 1.352184 
1 1 1    5    8    3 f  220.903   1.9216  279.267   4.8582  282.679   6.4939  274.931   7.3212  222.238   2.5532  219.164   2.9189 3.073898 3.877976 
1 1 1    5    8    4 o  281.494   3.5960  453.607   11.585  441.152   15.939  467.553   16.866  277.550   5.0180  285.728   5.1579 -8.178131 7.196074 
1 1 1    5    8    5 o  120.671   1.0202   83.327   1.4089   83.332   1.4099   79.337   37.834  120.674   1.0209  114.147   28.926 6.527008 28.94354 
1 1 1    5    8    6 o  434.472   9.2301  1082.81   45.895  1079.37   47.087  1148.32  205.291  433.750   9.4855  435.529   41.696 -1.778870 42.76143 
1 1 1    5    8    7 o  112.855   0.8282   72.882   1.0697   63.551   1.2673   96.011   1.9952  105.383   1.0508  129.528   1.3459 -24.14539 1.707532 
1 1 1    5    8    8 o  234.293   2.1906  314.155   5.8739  294.022   7.7070  342.059   9.0733  226.650   2.9712  244.459   3.2431 -17.80911 4.398376 
1 1 1    5    8    9 o  265.325   3.1629  402.939   9.6043  439.751   13.788  368.245   13.386  277.147   4.3471  253.607   4.6119 23.53989 6.337784 
1 1 1    5    8   10 o  469.971   9.4965  1267.00   51.078  1264.00   52.356  1326.12  232.637  469.384   9.7462  467.490   43.999 1.893951 45.06596 
1 1 1    5    8   11 o  272.922   3.4046  426.378   10.634  393.051   14.411  466.225   15.758  261.995   4.8061  285.342   4.8253 -23.34677 6.810493 
1 1 1    5    8   12 o  351.573   4.8188  707.846   19.389  708.089   27.305  707.599   27.536  351.498   6.7877  351.371   6.8476 0.1265869 9.641751 
1 1 1    5    8   13 o  255.730   3.1764  374.373   9.2964  383.424   13.242  365.577   13.054  258.752   4.4717  252.656   4.5147 6.095612 6.354376 
1 1 1    5    8   14 o  312.593   4.2744  559.619   15.291  563.578   21.570  555.618   21.681  313.568   6.0106  311.339   6.0849 2.228943 8.552962 
1 1 1    5    8   15 o  362.506   4.8910  752.922   20.291  732.158   28.526  774.191   28.870  357.237   6.9773  367.363   6.8667 -10.12622 9.789504 
1 1 1    5    8   16 o   87.002   4.1705   43.361   4.1525   26.931   52.252   43.465   4.1657   86.423   34.669   87.107   4.1787 -0.6837463 34.92030 
1 1 1    5    8   17 o  226.731   4.2890  294.572   11.129  294.331   11.192  315.782  104.838  226.636   4.3152  217.160   43.696 9.476318 43.90895 
1 1 1    5    8   18 o  337.160   7.6163  654.112   29.388  654.112   29.388   0.0000   0.0000  337.160   7.6163  ?   ?  0.000000 7.616276 
1 1 1    5    8   19 o  166.881   1.2404  159.393   2.3690   80.949   12.380  162.375   2.4136  117.915   9.2482  168.434   1.2521 -50.51866 9.332528 
1 1 1    5    8   20 o  147.518   1.4819  124.580   2.5018   94.972   18.643  125.123   2.5247  126.114   13.108  147.839   1.4922 -21.72521 13.19269 
1 1 1    5    8   21 o   19.835   9.2789  -4.9749   5.2486   68.915   21.410  -9.6996   5.4138  103.593   18.749   17.268   8.4215 86.32489 20.55308 
1 1 1    5    8   22 o  107.463   5.2045   66.753   6.4008   72.457   24.370   66.330   6.6337  102.794   21.411  106.939   5.4382 -4.145317 22.09046 
1 1 1    5    8   23 o  110.419   4.3022   70.374   5.4367   41.794   24.623   71.839   5.5743   73.982   24.741  111.548   4.3665 -37.56558 25.12288 
1 1 1    5    8   24 o   78.553   23.992   49.466   23.552   49.466   23.552   0.0000   0.0000   78.553   23.992  ?   ?  0.000000 23.99228 
1 1 1    5    9    0 o   69.215   1.6790   27.416   1.3300   25.634   1.3886   47.201   4.6275   66.928   1.8129   90.799   4.4532 -23.87140 4.808037 
1 1 1    5    9    1 o  318.007   4.6157  579.008   16.799  567.922   23.491  590.610   24.031  314.860   6.5192  321.086   6.5397 -6.226379 9.234035 
1 1 1    5    9    2 o  282.299   3.6660  456.186   11.844  432.809   16.308  482.284   17.230  274.921   5.1830  290.209   5.1878 -15.28806 7.333286 
1 1 1    5    9    3 o  407.924   5.9505  953.107   27.780  957.072   39.237  949.122   39.337  408.579   8.3911  406.873   8.4479 1.705811 11.90700 
1 1 1    5    9    4 o  238.014   2.3036  324.218   6.2749  319.176   8.4654  330.366   9.3484  236.142   3.1324  240.240   3.4001 -4.097900 4.623044 
1 1 1    5    9    5 o  685.951   10.773  2700.80   84.576  2706.79  119.589  2694.80  119.627  685.655   15.240  684.125   15.279 1.530212 21.58030 
1 1 1    5    9    6 o  336.736   4.5271  649.202   17.446  628.307   24.383  671.123   24.974  331.182   6.4330  342.283   6.3754 -11.10138 9.057004 
1 1 1    5    9    7 o  423.045   6.1474  1025.10   29.763  1028.18   42.064  1022.02   42.119  423.472   8.6794  422.199   8.7169 1.273041 12.30104 
1 1 1    5    9    8 o  149.498   0.7317  127.892   1.2519  159.812   1.7457   94.090   1.7964  167.115   0.9127  128.227   1.2241 38.88834 1.526934 
1 1 1    5    9    9 o  428.614   6.3037  1052.37   30.921  1016.30   43.379  1089.63   44.089  420.968   9.0039  435.909   8.8376 -14.94141 12.61640 
1 1 1    5    9   10 o  336.916   4.5340  649.938   17.483  645.244   24.483  654.822   24.972  335.599   6.3745  338.075   6.4543 -2.476471 9.071495 
1 1 1    5    9   11 o  341.274   6.2463  667.325   24.396  667.851   24.850  653.297  128.298  341.401   6.3600  329.860   34.496 11.54105 35.07695 
1 1 1    5    9   12 o  202.710   1.7431  235.163   4.0439  217.995   5.2465  260.290   6.3473  195.161   2.3490  213.249   2.6008 -18.08873 3.504553 
1 1 1    5    9   13 o  233.995   2.5197  313.403   6.7477  334.579   9.6959  293.516   9.3964  241.738   3.5046  226.414   3.6263 15.32419 5.043056 
1 1 1    5    9   14 o  237.167   3.7488  322.101   10.175  309.821   79.190  322.307   10.260  225.091   31.612  237.241   3.7789 -12.15042 31.83739 
1 1 1    5    9   15 o   99.714   2.8541   56.923   3.2570   79.200   6.1020   48.048   3.8516  117.574   4.5348   91.596   3.6742 25.97795 5.836509 
1 1 1    5    9   16 o  136.773   2.0170  107.078   3.1572  116.927   6.9800  104.544   3.5400  142.853   4.2694  135.140   2.2889 7.712982 4.844255 
1 1 1    5    9   17 o  131.145   1.7901   98.445   2.6867   86.818   8.9793   99.588   2.8157  122.786   6.4122  131.902   1.8652 -9.116646 6.677967 
1 1 1    5    9   18 o  191.468   1.9177  209.869   4.2022  264.211   12.457  202.890   4.4638  214.555   5.0730  188.251   2.0719 26.30344 5.479785 
1 1 1    5    9   19 o   32.695   10.370   6.1366   4.3561   67.999   14.685   0.1683   4.5614  107.028   12.207   23.231   9.8612 83.79678 15.69284 
1 1 1    5    9   20 o  169.642   1.6778  164.792   3.2573  111.075   19.486  166.336   3.3038  136.165   12.649  170.434   1.6938 -34.26918 12.76161 
1 1 1    5    9   21 o   66.730   6.4210   26.063   4.8431   1.4912   21.423   27.386   4.9718   47.389   20.741   68.416   6.4250 -21.02721 21.71359 
1 1 1    5    9   22 o  109.575   4.9292   69.439   6.1814  101.182   64.863   69.148   6.2096   94.828   38.420  109.337   4.9625 -14.50909 38.73933 
1 1 1    5    9   23 o   44.439   20.949 -13.2539   27.664 -12.2197   27.933 -66.1556  199.781   44.960   21.151   71.344   36.614 -26.38465 42.28376 
1 1 1    5    9   24 o  174.869   3.7773  176.680   7.5594   0.0000   0.0000  176.680   7.5594  ?   ?   174.869   3.7773 0.000000 3.777283 
1 1 1    5   10    0 o  153.096   0.7164  134.121   1.2553  133.918   1.6702  134.386   1.9028  152.979   0.9540  153.245   1.0850 -0.2666168 1.444731 
1 1 1    5   10    1 o  135.601   0.8974  105.220   1.3927  112.123   1.6279   86.381   2.6894  139.977   1.0162  122.859   1.9127 17.11826 2.165898 
1 1 1    5   10    2 o  343.972   4.7024  677.401   18.512  700.420   26.296  654.784   26.064  349.680   6.5707  338.087   6.7363 11.59241 9.410235 
1 1 1    5   10    3 o  442.938   6.6002  1123.86   33.458  1143.17   47.427  1104.74   47.206  446.496   9.2814  438.914   9.3977 7.581665 13.20839 
1 1 1    5   10    4 o  251.380   2.9789  361.681   8.5701  389.850   12.182  334.075   12.059  260.962   4.0788  241.567   4.3619 19.39479 5.971886 
1 1 1    5   10    5 o  510.913   7.6130  1495.84   44.514  1506.51   62.988  1485.19   62.918  512.368   10.742  508.721   10.807 3.647034 15.23723 
1 1 1    5   10    6 o  234.915   2.2651  315.823   6.0896  306.367   8.0808  328.251   9.2640  231.359   3.0519  239.473   3.3802 -8.114105 4.554098 
1 1 1    5   10    7 o  263.315   3.3120  396.863   9.9807  371.400   13.595  426.633   14.699  254.692   4.6640  272.973   4.7053 -18.28099 6.625153 
1 1 1    5   10    8 o  251.566   3.0351  362.226   8.7384  355.037   12.149  369.932   12.578  249.026   4.2629  254.195   4.3235 -5.168365 6.071667 
1 1 1    5   10    9 o  329.238   4.3533  620.630   16.403  643.667   23.269  597.870   23.128  335.205   6.0654  323.049   6.2556 12.15631 8.713288 
1 1 1    5   10   10 o  195.253   1.0293  218.163   2.3000  232.673   2.7649  185.563   4.1442  201.641   1.1981  180.066   2.0110 21.57433 2.340863 
1 1 1    5   10   11 o  368.126   6.5572  776.753   27.626  776.753   27.626   0.0000   0.0000  368.126   6.5572  ?   ?  0.000000 6.557186 
1 1 1    5   10   12 o  203.093   31.779  251.655   71.443  251.655   71.443   0.0000   0.0000  203.093   31.779  ?   ?  0.000000 31.77925 
1 1 1    5   10   13 o  194.989   2.0647  217.611   4.6075  305.725   7.6585  167.628   5.7681  231.094   2.8957  171.117   2.9454 59.97679 4.130432 
1 1 1    5   10   14 o  283.092   5.4297  459.385   17.591  457.868   17.797  524.018  116.157  282.617   5.5022  290.227   35.725 -7.609283 36.14654 
1 1 1    5   10   15 o  354.310   5.1143  719.651   20.738  729.057   29.590  710.570   29.073  356.291   7.2567  351.751   7.2219 4.540314 10.23796 
1 1 1    5   10   16 o  316.611   4.3216  574.513   15.659  564.550   22.546  583.798   21.766  313.580   6.2823  318.933   5.9632 -5.352936 8.661798 
1 1 1    5   10   17 o  199.561   2.5517  228.048   5.8278  224.765   11.439  229.198   6.7728  197.917   5.0501  200.040   2.9584 -2.123154 5.852809 
1 1 1    5   10   18 o   24.804   10.090   1.4369   4.4944 -45.2438   12.405   8.4901   4.8220   20.296   10.300   37.702   10.686 -17.40534 14.84187 
1 1 1    5   10   19 o  196.316   7.1242  222.978   16.006  222.978   16.006   0.0000   0.0000  196.316   7.1242  ?   ?  0.000000 7.124197 
1 1 1    5   10   20 o   41.430   9.9652   10.511   4.6673   30.907   19.068   9.2111   4.8137   68.195   21.704   38.815   10.557 29.37917 24.13499 
1 1 1    5   10   21 o   41.236   10.488   10.547   4.9609   61.229   23.083   8.0921   5.0796   93.180   21.998   36.498   11.141 56.68222 24.65854 
1 1 1    5   10   22 o   97.585   5.4559   55.489   6.0688 -33.3516   27.556   60.018   6.2215   39.146   19.071  101.527   5.3736 -62.38114 19.81339 
1 1 1    5   10   23 o  102.573   24.076   84.117   27.779   84.117   27.779   0.0000   0.0000  102.573   24.076  ?   ?  0.000000 24.07650 
1 1 1    5   10   24 o   54.339   26.393   3.4169   51.711  -0.7762   53.015   85.534  234.609   53.872   26.290   63.108   32.688 -9.236340 41.94863 
1 1 1    5   11    0 o  411.861   5.5500  971.318   26.160  998.500   37.128  944.518   36.866  417.450   7.7713  405.998   7.9342 11.45236 11.10609 
1 1 1    5   11    1 o  303.916   5.8632  528.941   20.393   0.0000   0.0000  528.941   20.393  ?   ?   303.916   5.8632 0.000000 5.863190 
1 1 1    5   11    2 o  442.451   6.4589  1121.27   32.706  1142.60   46.401  1100.21   46.106  446.433   9.0818  438.065   9.1965 8.368805 12.92497 
1 1 1    5   11    3 o  358.470   5.1996  735.778   21.331  754.278   30.178  717.305   30.156  362.840   7.2674  353.825   7.4472 9.015350 10.40557 
1 1 1    5   11    4 o  416.114   6.3071  991.758   30.036  941.365   42.018  1044.42   42.952  405.199   9.0608  426.826   8.7930 -21.62726 12.62591 
1 1 1    5   11    5 o  118.004   0.8409   79.683   1.1357   88.229   1.4997   68.196   1.7388  124.170   1.0554  109.165   1.3917 15.00474 1.746634 
1 1 1    5   11    6 o  412.227   5.9520  973.290   28.080  927.516   39.285  1021.11   40.152  402.221   8.5342  422.047   8.3127 -19.82578 11.91361 
1 1 1    5   11    7 o  307.808   4.1187  542.416   14.509  569.278   20.612  516.034   20.427  315.269   5.7128  300.152   5.9466 15.11667 8.246058 
1 1 1    5   11    8 o  402.181   5.7283  926.502   26.366  903.601   36.948  950.263   37.636  396.977   8.1326  407.104   8.0778 -10.12631 11.46255 
1 1 1    5   11    9 o  278.562   3.5701  444.226   11.381  450.885   15.821  437.084   16.385  280.586   4.9268  276.246   5.1828 4.339844 7.150855 
1 1 1    5   11   10 o  207.339   3.6860  246.130   8.7465  345.253   87.619  245.132   8.7904  238.621   32.964  206.918   3.7120 31.70309 33.17271 
1 1 1    5   11   11 o  307.511   3.9183  541.489   13.790  546.639   19.524  536.363   19.479  308.865   5.5234  305.945   5.5633 2.919861 7.839555 
1 1 1    5   11   12 o  309.433   5.5974  548.777   19.822  549.904   20.135  513.291  112.940  309.743   5.6800  288.978   34.853 20.76541 35.31276 
1 1 1    5   11   13 o  332.303   6.5737  633.481   25.000  633.481   25.000   0.0000   0.0000  332.303   6.5737  ?   ?  0.000000 6.573666 
1 1 1    5   11   14 f  279.911   3.5884  448.734   11.495  434.718   16.148  463.135   16.368  275.379   5.1236  284.246   5.0315 -8.867249 7.181079 
1 1 1    5   11   15 o  315.184   4.5130  569.402   16.279  579.098   23.418  560.336   22.645  317.582   6.4431  312.413   6.3336 5.169159 9.034777 
1 1 1    5   11   16 o  202.811   2.5038  235.522   5.8116  229.361   11.049  237.879   6.8331  199.965   4.8282  203.799   2.9297 -3.833801 5.647479 
1 1 1    5   11   17 o  144.229   2.1075  119.108   3.4787   92.140   10.094  122.742   3.7057  126.269   7.0130  146.408   2.2116 -20.13852 7.353410 
1 1 1    5   11   18 o   39.728   10.411   9.5615   4.7907 -35.9557   13.437   16.190   5.1276   23.674   11.843   52.079   8.9241 -28.40535 14.82885 
1 1 1    5   11   19 o   47.411   8.2815   13.472   4.3300   62.846   54.166   13.154   4.3439   90.732   35.653   46.804   8.4191 43.92833 36.63320 
1 1 1    5   11   20 o   67.318   23.003   31.259   21.291   30.827   21.439   62.003  181.017   66.956   23.076   88.192   44.018 -21.23639 49.70018 
1 1 1    5   11   21 o  ?   ?  -27.1224   6.3509 -98.7018   24.109 -21.7851   6.5834  ?   ?    15.263   7.7185 0.000000 7.718482 
1 1 1    5   11   23 o  145.405   3.7321  122.259   6.2105  130.662   30.872  121.905   6.3401  129.890   21.521  145.159   3.8164 -15.26959 21.85720 
1 1 1    5   12    0 o  207.824   2.9826  247.200   7.0940   0.0000   0.0000  247.200   7.0940  ?   ?   207.824   2.9826 0.000000 2.982617 
1 1 1    5   12    1 o  339.947   4.7007  661.626   18.288  666.076   25.845  657.163   25.883  341.003   6.6224  338.710   6.6770 2.292084 9.404162 
1 1 1    5   12    2 o  389.311   5.8792  867.994   26.195  913.338   37.339  824.049   36.758  399.198   8.1729  379.161   8.4710 20.03699 11.77087 
1 1 1    5   12    3 o  105.235   1.2401   63.373   1.4935   64.209   1.6711   60.055   3.3292  105.926   1.3784  102.435   2.8398 3.491417 3.156714 
1 1 1    5   12    4 o  417.647   6.1202  999.091   29.253  967.831   41.088  1031.23   41.659  410.856   8.7382  424.113   8.5829 -13.25705 12.24835 
1 1 1    5   12    5 o  238.427   2.7183  325.362   7.4174  287.362   9.3645  389.346   12.151  224.053   3.6521  260.787   4.0714 -36.73343 5.469321 
1 1 1    5   12    6 o  533.179   8.2278  1629.99   50.206  1687.31   71.357  1573.81   70.651  541.954   11.505  523.357   11.796 18.59723 16.47722 
1 1 1    5   12    7 o  569.218   8.7332  1858.69   56.892  1844.88   80.325  1872.60   80.590  566.384   12.392  570.636   12.340 -4.251282 17.48830 
1 1 1    5   12    8 o  395.262   7.9844  896.081   36.118  863.484  168.285  897.656   36.980  376.076   39.700  395.588   8.1682 -19.51242 40.53120 
1 1 1    5   12    9 o  337.812   4.9426  653.660   19.109  685.745   27.007  621.495   27.040  345.848   6.8232  329.214   7.1769 16.63354 9.902734 
1 1 1    5   12   10 o  267.774   4.4460  410.676   13.625  411.469   13.779  375.755   91.394  268.030   4.4920  248.283   32.980 19.74730 33.28477 
1 1 1    5   12   11 o  248.288   3.1522  352.941   8.9572  340.245   12.367  366.950   12.991  243.720   4.4338  253.101   4.4848 -9.380920 6.306480 
1 1 1    5   12   12 o  164.265   0.9585  154.413   1.8020  149.064   3.9596  155.810   2.0237  161.378   2.1439  165.006   1.0717 -3.627823 2.396844 
1 1 1    5   12   13 o  339.811   4.7720  661.792   18.558  634.911   25.915  690.085   26.588  332.570   6.8089  346.737   6.7001 -14.16672 9.552616 
1 1 1    5   12   14 o  202.480   3.6641  234.860   8.4909  234.860   8.4909   0.0000   0.0000  202.480   3.6641  ?   ?  0.000000 3.664136 
1 1 1    5   12   15 o  103.210   3.5830   61.034   4.2321   84.913   7.9592   51.621   4.9971  121.615   5.7186   94.878   4.6021 26.73669 7.340412 
1 1 1    5   12   16 o  174.129   2.5066  173.651   4.9952  186.620   9.6327  168.880   5.8421  180.326   4.6676  171.691   2.9732 8.635544 5.534079 
1 1 1    5   12   17 o  103.387   2.7844   61.254   3.2946   90.420   61.023   61.168   3.2994  109.880   38.858  103.314   2.7904 6.565254 38.95829 
1 1 1    5   12   18 o  115.009   3.3726   75.918   4.4390   81.299   13.521   75.268   4.6995  117.180   10.184  114.493   3.5865 2.687271 10.79676 
1 1 1    5   12   19 o  176.707   2.1251  178.972   4.2977  141.610   17.004  181.521   4.4419  154.442   9.6689  177.953   2.1811 -23.51077 9.911879 
1 1 1    5   12   20 o  120.707   2.5366   83.627   3.5041   55.347   22.116   84.355   3.5489   87.274   22.115  121.228   2.5580 -33.95359 22.26281 
1 1 1    5   12   21 o  166.822   2.5540  159.854   4.8762  239.764   26.322  157.014   4.9621  196.673   11.748  165.317   2.6227 31.35602 12.03737 
1 1 1    5   12   22 o  110.987   3.8123   71.229   4.8423   94.199   28.403   70.541   4.9143  107.470   23.727  110.427   3.8885 -2.957123 24.04386 
1 1 1    5   13    0 o  190.553   1.4761  207.789   3.2192  207.789   3.2192   0.0000   0.0000  190.553   1.4761  ?   ?  0.000000 1.476144 
1 1 1    5   13    1 o  276.929   3.4700  438.979   10.997  430.066   15.543  447.916   15.563  274.057   4.9555  279.690   4.8619 -5.633179 6.942295 
1 1 1    5   13    2 o  196.784   1.9654  221.612   4.4263  228.560   6.0846  213.803   6.4509  199.836   2.6605  193.273   2.9164 6.562561 3.947598 
1 1 1    5   13    3 o  376.575   5.5529  812.188   23.931  850.287   34.038  774.943   33.654  385.147   7.7221  367.664   7.9981 17.48276 11.11755 
1 1 1    5   13    4 o  245.060   2.5512  343.716   7.1551  337.798   9.5407  351.324   10.817  242.922   3.4318  247.727   3.8153 -4.805054 5.131595 
1 1 1    5   13    5 o  306.315   5.4614  537.436   19.146  474.409  112.195  539.326   19.431  280.147   35.813  306.849   5.5330 -26.70221 36.23835 
1 1 1    5   13    6 o  442.681   6.8770  1123.26   34.841  1112.53   48.525  1134.67   50.055  440.208   9.6318  444.535   9.8388 -4.326721 13.76860 
1 1 1    5   13    7 o  289.596   5.1589  480.398   17.098  480.157   17.337  488.993  103.398  289.519   5.2323  285.026   32.266 4.493225 32.68782 
1 1 1    5   13    8 o  264.797   3.0158  401.388   9.1394  409.817   12.493  391.683   13.405  267.520   4.0805  261.515   4.4790 6.004669 6.059072 
1 1 1    5   13    9 o   63.960   4.0888   23.523   2.9773   23.238   3.5169   24.244   5.5937   63.504   4.8763   64.542   7.7265 -1.037910 9.136566 
1 1 1    5   13   10 o  267.188   3.0088  408.706   9.2004  435.403   13.152  383.117   12.875  275.716   4.1679  258.621   4.3501 17.09482 6.024519 
1 1 1    5   13   11 o   96.791   2.4187   53.629   2.6793   56.812   3.5046   49.151   4.1564   99.612   3.0742   92.636   3.9205 6.975830 4.982031 
1 1 1    5   13   12 o  275.335   3.3921  434.151   10.689  493.264   15.712  383.221   14.584  293.375   4.6795  258.566   4.9283 34.80893 6.795996 
1 1 1    5   13   13 o  275.306   3.7854  434.227   11.927  410.164   16.523  460.403   17.234  267.406   5.3991  283.320   5.3149 -15.91406 7.576176 
1 1 1    5   13   14 o  365.323   5.0932  765.728   21.295  719.556   29.948  812.944   30.285  353.617   7.4001  375.964   7.0385 -22.34747 10.21285 
1 1 1    5   13   15 o   55.107   15.795   18.411   10.475   18.411   10.475   0.0000   0.0000   55.107   15.795  ?   ?  0.000000 15.79513 
1 1 1    5   13   16 o  101.638   3.9946   59.288   4.6466   22.480   10.962   67.351   5.1303   60.206   15.734  108.317   4.1385 -48.11166 16.26918 
1 1 1    5   13   17 o  221.900   5.1578  283.704   13.098  285.889   13.172   90.352  123.915  222.750   5.1671  103.452   47.196 119.2984 47.47847 
1 1 1    5   13   18 o   40.881   11.064   10.311   5.3029 -51.8405   14.340   20.156   5.7075   21.569   10.959   57.938   8.8917 -36.36918 14.11212 
1 1 1    5   13   19 o  109.860   3.2052   69.387   4.0298   12.604   16.744   72.879   4.1519   49.509   19.705  112.587   3.2222 -63.07805 19.96651 
1 1 1    5   13   20 o   86.050   5.0520   43.126   4.9534   56.644   23.928   42.521   5.0630   84.940   23.710   85.396   5.2054 -0.4557953 24.27457 
1 1 1    5   13   21 o  119.540   3.5188   82.479   4.8140  150.723   26.585   80.165   4.8949  149.375   15.790  117.819   3.6302 31.55653 16.20212 
1 1 1    5   13   22 f  182.809   3.3215  193.085   6.9491  167.096   73.721  193.318   6.9802   81.817   36.959  182.913   3.3345 -101.0954 37.10951 
1 1 1    5   14    0 o  342.415   6.5062  671.799   25.497  673.435   26.013  631.791  128.656  342.823   6.6300  324.471   35.211 18.35190 35.82999 
1 1 1    5   14    1 o  183.691   38.483  208.796   78.311  208.796   78.311   0.0000   0.0000  183.691   38.483  ?   ?  0.000000 38.48308 
1 1 1    5   14    2 o   52.703   9.6518   16.441   5.6070   38.044   54.550   16.211   5.6369   94.295   36.125   52.304   9.7763 41.99025 37.42481 
1 1 1    5   14    3 o  412.284   6.1070  973.893   28.815  903.499   40.149  1048.67   41.381  396.829   8.8405  427.571   8.4565 -30.74164 12.23384 
1 1 1    5   14    4 o  191.340   1.6964  209.519   3.7149  209.613   3.7219  184.747   60.480  191.383   1.6993  174.182   31.499 17.20053 31.54477 
1 1 1    5   14    5 o  230.852   3.0761  305.066   8.1269  305.640   8.1803  261.561   71.235  231.069   3.0934  208.016   30.858 23.05255 31.01277 
1 1 1    5   14    6 o  437.569   6.4760  1097.54   32.430  1085.53   45.615  1109.81   46.116  434.789   9.1671  439.625   9.1659 -4.835999 12.96335 
1 1 1    5   14    7 o  251.809   2.7827  362.964   8.0194  357.958   10.664  369.480   12.167  250.032   3.7266  254.003   4.1853 -3.971222 5.604014 
1 1 1    5   14    8 o  488.281   7.3993  1368.02   41.348  1386.97   58.403  1348.98   58.548  491.001   10.393  484.186   10.566 6.814911 14.82081 
1 1 1    5   14    9 o   34.457   9.6853   7.0137   3.9782   22.291   5.4277 -10.7213   5.8479   61.818   7.8487   17.977   8.7640 43.84093 11.76481 
1 1 1    5   14   10 o  289.427   3.9410  479.813   13.054  481.761   18.286  477.789   18.641  289.878   5.5120  288.667   5.6426 1.210938 7.887971 
1 1 1    5   14   11 o  155.351   1.6095  138.126   2.8616  114.921   3.6974  172.789   4.5189  141.688   2.2802  173.737   2.2727 -32.04924 3.219367 
1 1 1    5   14   12 o  167.667   1.8780  160.914   3.6037  183.220   5.6497  145.613   4.6793  178.879   2.7597  159.475   2.5638 19.40385 3.766857 
1 1 1    5   14   13 o  120.182   2.8001   82.720   3.8513   96.741   5.7297   71.164   5.2016  129.921   3.8535  111.420   4.0792 18.50117 5.611560 
1 1 1    5   14   14 o  218.652   3.4321  274.023   8.5883  208.408   77.944  274.830   8.6409  169.656   40.672  218.972   3.4480 -49.31514 40.81746 
1 1 1    5   14   15 o  117.958   6.8237   80.583   9.1724   80.551   9.2155   83.969   94.919  117.927   6.8579  108.541   45.467 9.385452 45.98119 
1 1 1    5   14   16 o  236.307   6.1708  322.702   16.688  322.702   16.688   0.0000   0.0000  236.307   6.1708  ?   ?  0.000000 6.170799 
1 1 1    5   14   17 o   45.251   10.454   12.618   5.3048   28.161   12.333   9.0901   5.8761   65.914   16.412   38.798   12.006 27.11597 20.33512 
1 1 1    5   14   18 o  118.632   2.8574   80.829   3.8794   57.860   15.218   82.425   4.0120   95.444   14.378  119.787   2.9265 -24.34248 14.67303 
1 1 1    5   14   19 o  108.819   3.1059   68.126   3.8680  106.393   20.813   66.757   3.9366  128.584   14.390  107.703   3.1937 20.88118 14.74039 
1 1 1    5   14   20 o   58.090   8.7866   20.707   5.6590  -0.0392   23.948   21.933   5.8239   45.025   20.619   59.826   8.7662 -14.80096 22.40548 
1 1 1    5   14   21 o  189.957   3.2565  208.352   7.0795  218.897   77.162  208.262   7.1095   94.465   40.340  189.909   3.2711 -95.44401 40.47216 
1 1 1    5   15    0 f  313.035   4.1962  561.077   15.033  601.643   21.309  520.885   21.211  324.066   5.7456  301.509   6.1470 22.55798 8.414118 
1 1 1    5   15    1 o   64.429   4.9356   23.914   3.6116   23.782   3.6228   45.017   45.897   64.247   4.9657   93.514   33.632 -29.26713 33.99699 
1 1 1    5   15    3 o  209.801   2.0284  251.914   4.8704  260.331   6.1575  237.847   7.9599  213.268   2.5228  203.829   3.4123 9.438599 4.243610 
1 1 1    5   15    4 o  208.862   2.2721  249.678   5.4312  234.599   7.0496  271.697   8.5190  202.439   3.0428  217.848   3.4169 -15.40829 4.575365 
1 1 1    5   15    5 f  140.528   1.2009  113.011   1.9314  113.412   2.3082  112.073   3.5274  140.775   1.4327  139.933   2.2026 0.8423462 2.627582 
1 1 1    5   15    6 o  522.286   7.9251  1565.70   47.371  1452.68   66.051  1685.40   67.976  502.241   11.491  541.129   10.976 -38.88846 15.89123 
1 1 1    5   15    7 o  307.241   3.7198  540.563   13.080  559.521   18.191  520.273   18.820  312.482   5.0868  301.291   5.4579 11.19034 7.460840 
1 1 1    5   15    8 o  313.143   4.1936  561.704   15.029  541.070   20.773  584.367   21.770  307.179   5.9090  319.228   5.9589 -12.04849 8.391920 
1 1 1    5   15    9 o  115.675   1.4995   76.579   1.9851   99.313   3.7910   67.991   2.3301  131.712   2.5149  108.991   1.8681 22.72150 3.132830 
1 1 1    5   15   10 o  137.406   1.6522  108.062   2.5981  121.029   3.7224   95.744   3.6280  145.404   2.2369  129.321   2.4513 16.08247 3.318530 
1 1 1    5   15   11 o   64.760   5.3683   24.226   3.9428   33.379   5.7617   16.165   5.4072   75.926   6.6995   52.157   9.4045 23.76873 11.54679 
1 1 1    5   15   12 f  239.882   4.4324  330.023   12.168  322.343   98.224  330.142   12.263  215.159   41.392  239.922   4.4661 -24.76236 41.63264 
1 1 1    5   15   13 o   22.399   10.896 -15.4057   8.9035 -15.2206   8.9681 -28.1115   74.295   22.605   10.982   76.860   35.599 -54.25502 37.25446 
1 1 1    5   15   14 o   68.346   6.1928   27.151   4.7913   53.470   9.1981   17.351   5.6130   95.614   8.4942   53.834   9.4554 41.78035 12.71052 
1 1 1    5   15   15 o  107.740   3.5002   66.642   4.3158   72.147   9.2926   65.129   4.8733  111.248   7.3400  106.455   4.0000 4.793228 8.359114 
1 1 1    5   15   16 o   53.364   9.7399   17.317   5.7293 -16.0091   11.707   27.811   6.5697   26.770   12.894   68.334   8.5905 -41.56335 15.49341 
1 1 1    5   15   17 o   81.179   16.098   43.162   14.428   43.162   14.428   0.0000   0.0000   81.179   16.098  ?   ?  0.000000 16.09814 
1 1 1    5   15   18 o   28.989   11.711   2.8697   6.0083 -31.1829   17.062   7.6901   6.4195   28.845   14.242   36.261   12.619 -7.416574 19.02860 
1 1 1    5   15   19 o   34.194   12.153   6.7815   5.9761   24.869   61.120   6.6069   6.0049   62.708   30.008   33.948   12.170 28.76035 32.38176 
1 1 1    5   15   20 o   61.545   29.562   44.919   60.560   44.919   60.560   0.0000   0.0000   61.545   29.562  ?   ?  0.000000 29.56159 
1 1 1    5   16    0 o  213.082   2.4670  259.878   6.0161  282.939   8.4005  235.598   8.6198  222.314   3.3017  202.852   3.7129 19.46114 4.968637 
1 1 1    5   16    1 o  683.111   10.805  2683.33   84.470  2601.67  118.931  2766.47  119.993  670.910   15.489  691.982   15.152 -21.07202 21.66780 
1 1 1    5   16    2 o  353.882   4.9660  717.386   20.112  661.166   27.698  780.093   29.252  339.538   7.1278  368.835   6.9298 -29.29755 9.941239 
1 1 1    5   16    3 o  284.414   5.4645  463.522   17.787   0.0000   0.0000  463.522   17.787  ?   ?   284.414   5.4645 0.000000 5.464500 
1 1 1    5   16    4 o   85.869   3.9986   42.226   3.9295   41.016   4.9078   44.387   6.5588   84.455   5.1016   87.734   6.5802 -3.278648 8.326187 
1 1 1    5   16    5 o  100.632   2.8927   57.974   3.3315   63.600   4.1935   48.350   5.4853  105.391   3.4768   91.704   5.2484 13.68740 6.295541 
1 1 1    5   16    6 o  437.755   6.3564  1099.16   31.845  1070.80   44.607  1128.63   45.476  431.552   9.0318  443.067   8.9684 -11.51508 12.72818 
1 1 1    5   16    7 o  277.361   3.3581  440.533   10.659  418.881   14.371  467.013   15.893  270.369   4.6444  285.460   4.8648 -15.09177 6.725844 
1 1 1    5   16    8 o  149.829   1.9276  128.494   3.3053  123.917   3.9316  139.527   6.1042  147.127   2.3349  156.084   3.4172 -8.956207 4.138740 
1 1 1    5   16    9 o  301.408   4.1207  520.613   14.214  505.892   19.648  536.778   20.589  296.906   5.7823  305.819   5.8827 -8.913605 8.248720 
1 1 1    5   16   10 o  217.156   3.7160  270.231   9.2352  293.484   87.009  269.966   9.2876  209.612   37.654  217.048   3.7390 -7.435959 37.83941 
1 1 1    5   16   11 o   56.286   10.902   19.013   6.7688   18.853   6.8086   32.508   62.689   56.024   11.012   89.635   37.197 -33.61132 38.79296 
1 1 1    5   16   12 o  143.756   2.3133  118.361   3.8058   84.554   5.0443  163.038   5.7987  121.423   3.6299  168.667   3.0040 -47.24426 4.711753 
1 1 1    5   16   13 o   49.812   10.036   15.005   5.5235   11.602   9.2451   16.893   6.8879   45.014   15.159   52.560   11.746 -7.546074 19.17749 
1 1 1    5   16   14 o  130.011   3.1392   96.997   4.6709   81.180   8.5376  103.753   5.5801  118.265   6.3308  134.399   3.6278 -16.13412 7.296567 
1 1 1    5   16   15 o   25.863   11.171  -0.2238   6.0458 -17.7128   10.854   7.6426   7.2796   24.659   12.004   37.492   13.404 -12.83305 17.99293 
1 1 1    5   16   16 o  163.566   2.7828  153.641   5.2093  120.398   11.874  161.565   5.7970  143.143   7.2719  167.678   3.0209 -24.53525 7.874433 
1 1 1    5   16   17 o  206.896   2.9792  246.172   7.0542  204.285   16.616  255.382   7.7912  185.777   7.8150  210.639   3.2320 -24.86153 8.456982 
1 1 1    5   16   18 o   63.908   30.865   29.010   68.177   29.010   68.177   0.0000   0.0000   63.908   30.865  ?   ?  0.000000 30.86458 
1 1 1    5   17    0 o  246.132   2.9221  346.807   8.2311  332.336   10.881  366.166   12.585  240.901   3.9467  252.844   4.3492 -11.94312 5.872935 
1 1 1    5   17    1 o  211.041   2.2347  254.924   5.3974  248.710   6.4672  269.188   9.7979  208.440   2.7111  216.806   3.9488 -8.365860 4.789868 
1 1 1    5   17    2 o  200.320   2.1323  229.679   4.8883  237.793   6.2054  216.408   7.9358  203.814   2.6603  194.404   3.5669 9.409607 4.449700 
1 1 1    5   17    3 o  322.462   4.5160  595.700   16.666  581.906   23.299  610.153   23.849  318.521   6.3914  326.161   6.3891 -7.639435 9.037169 
1 1 1    5   17    4 o  177.249   2.9251  179.871   5.9336   0.0000   0.0000  179.871   5.9336  ?   ?   177.249   2.9251 0.000000 2.925064 
1 1 1    5   17    5 o  204.090   1.9095  238.407   4.4600  239.545   5.4974  236.216   7.6285  204.564   2.3482  203.101   3.2819 1.462479 4.035470 
1 1 1    5   17    6 o  251.697   2.7996  362.730   8.0645  344.922   10.381  389.835   12.807  245.387   3.6964  260.828   4.2905 -15.44072 5.663229 
1 1 1    5   17    7 o   58.526   7.1565   19.977   4.6935   20.942   6.2112   18.693   7.1660   59.555   9.4269   55.822   11.596 3.733200 14.94432 
1 1 1    5   17    8 o  186.178   3.5816  198.606   7.6314  183.490   87.959  198.721   7.6603  159.656   45.772  186.231   3.5941 -26.57529 45.91322 
1 1 1    5   17    9 o  141.233   2.6955  114.244   4.3569  114.355   4.3664   88.772   66.002  141.302   2.7001  114.568   40.424 26.73336 40.51365 
1 1 1    5   17   10 o  167.422   2.1343  160.508   4.0895  162.388   5.8615  158.724   5.7084  168.339   3.0425  166.432   2.9969 1.906769 4.270629 
1 1 1    5   17   11 o   37.295   10.451   8.3593   4.6395   35.233   6.9401 -13.3538   6.2383   77.606   7.9252   17.574   8.6649 60.03203 11.74263 
1 1 1    5   17   12 o  162.740   2.5183  151.789   4.6903  152.769   7.5932  151.184   5.9641  163.059   4.0689  162.337   3.2102 0.7227478 5.182827 
1 1 1    5   17   13 o  121.149   3.2432   84.262   4.4967   37.988   7.8248  107.080   5.4946   80.107   8.6735  136.531   3.5165 -56.42437 9.359257 
1 1 1    5   17   14 o  109.779   4.2758   69.453   5.3720   75.196   9.8460   67.019   6.4101  113.109   7.6512  107.655   5.2028 5.453438 9.252542 
1 1 1    5   17   15 o   95.189   5.3865   52.729   5.8439   22.645   11.940   62.205   6.7014   58.103   16.925  103.316   5.6896 -45.21348 17.85532 
1 1 1    5   17   16 o   67.615   9.2784   27.878   6.9905   33.951   69.489   27.816   7.0262   68.828   32.670   67.509   9.3446 1.319160 33.98061 
1 1 1    5   18    0 o  134.842   1.0457  104.052   1.6137  104.538   1.7057   99.914   4.9804  135.156   1.1027  132.090   3.2945 3.065475 3.474174 
1 1 1    5   18    1 f  160.330   1.6424  147.122   3.0136  168.075   3.9421  117.658   4.6747  171.359   2.0101  143.353   2.8494 28.00650 3.487047 
1 1 1    5   18    2 o  170.905   1.7498  167.176   3.4224  160.092   4.0042  186.379   6.5929  167.237   2.0921  180.408   3.1932 -13.17078 3.817498 
1 1 1    5   18    3 o  112.221   2.1610   72.090   2.7754   80.665   3.2622   49.620   5.2808  118.703   2.4013   92.898   4.9852 25.80564 5.533451 
1 1 1    5   18    4 f  185.069   1.9640  196.054   4.1598  208.536   5.3083  176.194   6.6961  190.852   2.4303  175.390   3.3360 15.46194 4.127354 
1 1 1    5   18    5 o  248.160   4.6394  353.126   13.176   0.0000   0.0000  353.126   13.176  ?   ?   248.160   4.6394 0.000000 4.639410 
1 1 1    5   18    6 o   44.373   13.394   11.593   7.3719   40.446   68.938   11.259   7.4144   96.249   39.376   43.872   13.472 52.37714 41.61730 
1 1 1    5   18    7 o   82.566   5.5150   39.336   5.1813   39.217   5.2027   53.704   57.245   82.437   5.5468   96.459   36.995 -14.02222 37.40807 
1 1 1    5   18    8 o  254.170   2.9979  370.183   8.7204  379.882   12.047  359.506   12.640  257.325   4.0906  250.276   4.4129 7.048950 6.017190 
1 1 1    5   18    9 o   55.908   7.7287   18.416   4.8129  -0.7148   7.1321   34.413   6.5218   27.925   12.098   76.788   7.5176 -48.86311 14.24318 
1 1 1    5   18   10 o   82.586   4.4821   39.322   4.2204   36.896   6.1028   41.546   5.8429   79.604   6.7629   84.639   6.0723 -5.035454 9.088972 
1 1 1    5   18   11 o   70.317   5.2660   28.670   4.2070   48.493   6.5412   14.686   5.4941   91.339   6.2960   49.115   10.111 42.22403 11.91115 
1 1 1    5   18   12 o  236.890   3.2464  322.279   8.8013  325.427   12.949  319.575   11.999  237.551   4.7629  235.520   4.4518 2.030273 6.519454 
1 1 1    5   18   13 o   88.029   5.5006   45.070   5.5139 -13.9945   9.5388   74.710   6.7572   23.777   11.498  113.625   5.1963 -89.84756 12.61765 
1 1 1    5   18   14 o   23.982   11.354  -8.5020   8.2836   6.9424   58.501  -8.8180   8.3679   64.363   30.379   23.971   11.366 40.39187 32.43581 
1 1 1    5   18   15 o   85.306   6.8992   43.070   6.6779   63.276   67.788   42.872   6.7106   74.106   34.211   85.088   6.9519 -10.98177 34.91001 
1 1 1    5   19    0 o  360.079   4.9720  743.755   20.489  756.215   28.877  731.123   29.076  362.657   6.9576  356.548   7.1256 6.109100 9.959023 
1 1 1    5   19    1 o   69.831   4.5228   28.079   3.5952   37.801   4.3677   7.6537   6.3311   81.046   4.7295   37.394   12.545 43.65166 13.40688 
1 1 1    5   19    2 o  119.814   1.6065   82.169   2.2029   76.028   2.3123  142.478   7.2464  115.247   1.7532  157.655   4.0162 -42.40833 4.382190 
1 1 1    5   19    3 o  149.255   3.5207  127.661   6.0139   60.925   75.516  128.087   6.0330  105.144   41.847  149.503   3.5260 -44.35909 41.99566 
1 1 1    5   19    4 o  216.747   2.3028  269.014   5.7122  273.268   7.3485  262.520   9.0800  218.407   2.9399  213.998   3.7075 4.409119 4.731663 
1 1 1    5   19    5 o  161.733   2.1881  149.785   4.0502  149.787   4.0582  149.261   64.515  161.734   2.1925  143.962   38.436 17.77208 38.49844 
1 1 1    5   19    6 o  186.174   2.2187  198.502   4.7273  196.545   5.9323  201.907   7.8250  185.209   2.7987  187.634   3.6440 -2.424393 4.594698 
1 1 1    5   19    7 o  110.074   3.0525   69.458   3.8453   69.861   4.8119   68.748   6.3964  110.337   3.8107  109.331   5.1121 1.005363 6.376070 
1 1 1    5   19    8 o  198.278   2.2496  225.226   5.1048  227.074   6.4868  222.219   8.2732  199.021   2.8480  196.761   3.6740 2.259537 4.648557 
1 1 1    5   19    9 o   29.489   11.087   3.9173   5.0789   28.027   7.5402 -16.1064   6.8717   68.433   9.9167   17.822   8.8420 50.61130 13.28615 
1 1 1    5   19   10 o  133.205   2.7670  101.782   4.2181   81.741   6.7285  114.758   5.4142  119.056   4.9382  141.361   3.3466 -22.30556 5.965364 
1 1 1    5   19   11 o  101.208   3.9646   58.962   4.5922   26.460   7.2874   80.369   5.9141   66.126   9.9367  118.084   4.3762 -51.95758 10.85770 
1 1 1    5   19   12 o   27.657   12.445  -2.9308   8.2634   7.5335   65.942  -3.0978   8.3290   68.135   32.188   27.653   12.464 40.48260 34.51691 
1 1 1    5   19   13 o   77.714   9.6737   36.714   8.4175   15.284   71.852   37.012   8.4758   67.760   32.455   78.019   9.7021 -10.25903 33.87387 
1 1 1    5   20    0 o   64.531   9.0147   24.557   6.4758   16.350   71.274   24.625   6.5027   87.005   37.962   64.617   9.0408 22.38788 39.02409 
1 1 1    5   20    1 o  202.182   1.9351  234.044   4.4775  225.137   5.5357  250.897   7.6147  198.264   2.4396  209.235   3.1799 -10.97015 4.007985 
1 1 1    5   20    2 o   87.937   3.2836   44.326   3.3046   44.325   3.3124   44.617   48.134   87.935   3.2914   87.872   33.867 0.6367493E-01 34.02614 
1 1 1    5   20    3 o  215.732   2.4123  266.584   5.9559  308.720   7.8893  210.749   9.0817  232.096   2.9701  191.627   4.1411 40.46925 5.096078 
1 1 1    5   20    4 o  257.810   3.1369  381.048   9.2554  388.669   12.596  372.103   13.645  260.177   4.2302  254.475   4.6853 5.702698 6.312393 
1 1 1    5   20    5 o   92.962   3.8255   49.604   4.0700   55.779   4.8714   35.330   7.4066   98.537   4.3198   77.547   8.4839 20.98923 9.520354 
1 1 1    5   20    6 o  178.510   2.0636  182.529   4.2159  169.763   5.6377  198.723   6.3500  172.074   2.8628  186.158   2.9805 -14.08466 4.132687 
1 1 1    5   20    7 o  117.656   2.9829   79.404   4.0165   67.802   4.9681  101.297   6.8246  108.617   3.9966  132.687   4.4942 -24.06927 6.014183 
1 1 1    5   20    8 o   22.881   10.266  -2.2812   5.5777   2.4608   8.2368  -6.2975   7.5803   32.698   13.519   24.219   11.270 8.479530 17.60056 
1 1 1    5   20    9 o   17.594   8.6110 -10.8538   5.8091 -24.1440   8.9836  -1.3035   7.6154   19.268   9.6454   27.962   12.299 -8.694258 15.63019 
1 1 1    5   20   10 o  118.908   4.5529   81.598   6.1958   35.286   71.677   81.947   6.2191   76.623   35.304  119.160   4.5603 -42.53701 35.59754 
1 1 1    5   20   11 o  105.431   4.7574   64.292   5.7404   75.512   69.224   64.214   5.7602   83.189   36.813  105.363   4.7770 -22.17349 37.12124 
1 1 1    5   21    0 o  137.891   2.0864  108.893   3.2925  114.051   3.7837   92.806   6.6821  141.104   2.3430  127.097   4.5939 14.00696 5.156879 
1 1 1    5   21    1 o  131.624   2.0554   99.222   3.0962   96.645   3.5602  107.220   6.2718  129.884   2.3951  136.664   4.0100 -6.780014 4.670807 
1 1 1    5   21    2 o   97.631   3.0452   54.652   3.4025   48.832   4.0661   68.247   6.2147   92.231   3.8521  108.919   4.9856 -16.68805 6.300397 
1 1 1    5   21    3 o   88.492   4.0060   44.976   4.0570   38.946   4.8229   59.570   7.5027   82.087   5.1601  101.332   6.5039 -19.24561 8.302229 
1 1 1    5   21    4 o   69.447   6.0521   28.058   4.7620   21.716   7.2313   32.915   6.3278   59.839   10.963   74.958   7.4760 -15.11921 13.26957 
1 1 1    5   21    5 o  197.223   2.5066  222.969   5.6578  251.177   7.6342  188.599   8.4270  209.214   3.1884  181.129   4.0653 28.08548 5.166447 
1 1 1    5   21    6 f  212.055   2.8131  257.945   6.8269  257.264   8.9349  258.899   10.582  211.588   3.6898  212.083   4.3599 -0.4949341 5.711629 
1 1 1    5   21    7 o  144.988   2.8718  120.634   4.7652  114.030   6.3466  129.168   7.2147  140.787   3.9389  149.784   4.2087 -8.996857 5.764440 
1 1 1    5   21    8 o   92.228   7.3128   49.981   7.6555 -15.4538   70.890   50.754   7.7005   67.300   32.235   92.946   7.2978 -25.64663 33.05046 
1 1 1    5   21    9 o   66.264   9.9755   26.737   7.3305 -43.4273   72.648   27.459   7.3681   61.669   30.239   67.207   9.8738 -5.538181 31.80976 
1 1 1    5   22    0 o  152.689   1.8832  133.518   3.2909  133.424   3.9683  133.725   5.8891  152.607   2.2721  152.669   3.3705 -0.6269836E-01 4.064858 
1 1 1    5   22    1 o   52.428   7.2014   16.215   4.2068  -2.3147   5.5029   42.271   6.5256   22.753   10.203   85.215   6.7464 -62.46109 12.23206 
1 1 1    5   22    2 o  118.839   2.1478   80.912   2.9212   77.169   3.4597   90.205   5.4518  116.024   2.6055  125.316   3.8013 -9.291565 4.608556 
1 1 1    5   22    3 o   88.097   4.6697   44.810   4.6913   54.225   6.9625   36.982   6.3490   96.593   6.3333   79.530   7.0485 17.06258 9.475896 
1 1 1    5   22    4 o   94.762   4.3807   51.694   4.7509   49.193   6.5457   54.478   6.9065   91.952   6.2573   96.784   6.2689 -4.832222 8.857353 
1 1 1    5   22    5 o   69.055   6.9860   28.014   5.4451   38.892   7.3593   14.854   8.0940   81.175   8.0268   48.653   13.864 32.52229 16.01995 
1 1 1    5   22    6 o   65.694   10.423   26.271   7.5745   57.400   69.184   25.894   7.6203   83.447   36.870   65.153   10.583 18.29433 38.35924 
1 1 1    5   22    7 o   23.201   11.285 -15.3123   9.5417 -24.1810   63.870 -15.1098   9.6500   62.098   29.961   23.479   11.404 38.61889 32.05815 
1 1 1    5   23    0 o   93.766   4.1263   50.555   4.4280   55.386   5.6686   42.992   7.0923   97.894   5.0771   85.733   7.2977 12.16046 8.890079 
1 1 1    5   23    1 o  116.873   3.0064   78.378   4.0212   74.702   4.7654   87.467   7.4937  114.026   3.6517  123.105   5.3189 -9.079567 6.451811 
1 1 1    5   23    2 o   70.493   6.6285   29.087   5.2848   52.836   7.3659   3.8947   7.5866   95.137   6.8102   33.206   13.249 61.93131 14.89662 
1 1 1    5   23    3 o   59.110   8.5043   20.893   5.5874   38.862   7.7984   1.9370   8.0094   80.947   8.5472   31.676   13.233 49.27066 15.75332 
1 1 1    5   23    4 o   90.793   9.3980   49.265   9.6239   98.070   84.649   48.626   9.6867   93.170   40.992   90.141   9.5345 3.029160 42.08661 
1 1 1    5   23    5 o   46.288   15.082   13.383   9.1708  -2.4584   74.572   13.626   9.2409   68.740   32.961   46.637   15.137 22.10290 36.27049 
1 1 1    6  -17    0 o   25.749   11.883  -4.1023   8.1675  -4.3359   8.2116   17.483   78.935   25.671   11.871   57.091   28.581 -31.41989 30.94790 
1 1 1    6  -17    1 o   26.687   11.993  -1.8436   7.6469  -2.1643   7.6883   27.704   73.806   26.512   11.960   60.931   29.996 -34.41908 32.29214 
1 1 1    6  -17    2 o   70.162   9.8953   30.540   7.7250   30.842   7.7667   2.6930   74.597   70.512   9.8971   60.435   29.829 10.07645 31.42767 
1 1 1    6  -17    3 o   83.481   9.4652   42.549   8.8832   42.549   8.8832   0.0000   0.0000   83.481   9.4652  ?   ?  0.000000 9.465209 
1 1 1    6  -17    4 o   37.110   13.965   7.3148   8.0619   6.6299   8.1047   71.623   78.535   36.315   13.922   76.342   35.770 -40.02695 38.38340 
1 1 1    6  -17    5 o  114.462   5.7949   76.466   7.5663   76.897   7.6003   28.574   80.095  114.781   5.8046   71.060   34.096 43.72086 34.58653 
1 1 1    6  -17    6 o   25.726   11.832  -4.8464   8.0035  -5.7816   8.0572   64.583   69.425   25.207   11.692   79.852   35.988 -54.64452 37.83941 
1 1 1    6  -17    7 o   18.957   9.4231 -18.6363   7.9486 -19.4774   8.0076   37.846   65.619   18.790   9.3591   74.566   34.142 -55.77556 35.40157 
1 1 1    6  -17    8 f   75.182   6.4585   33.148   5.5031   33.134   5.5244   34.949   62.658   75.159   6.4861   74.589   33.847 0.5698471 34.46310 
1 1 1    6  -17    9 o   78.246   5.9423   35.732   5.2815   35.981   5.3061   9.1090   54.874   78.518   5.9490   66.863   30.837 11.65530 31.40526 
1 1 1    6  -17   10 o   79.651   6.9764   37.262   6.2954   37.869   6.3355 -10.2578   56.039   80.306   6.9623   63.155   29.786 17.15126 30.58846 
1 1 1    6  -16    0 o   48.937   15.488   16.286   9.7203   16.734   9.8117  -7.4557   71.385   49.525   15.546   58.991   29.128 -9.466309 33.01654 
1 1 1    6  -16    1 o   18.509   9.3776 -33.3085   10.009 -35.1604   10.114   54.797   69.760   18.292   9.2847   71.472   33.559 -53.17924 34.82005 
1 1 1    6  -16    2 o   57.436   15.417   22.071   10.346   22.004   10.464   24.997   69.123   57.293   15.558   68.248   32.450 -10.95481 35.98673 
1 1 1    6  -16    3 o   77.897   12.446   38.069   10.722   39.590   10.861 -20.2370   67.252   79.527   12.333   61.973   30.100 17.55439 32.52892 
1 1 1    6  -16    4 o   90.766   9.9119   49.722   10.129   50.365   10.243   21.414   67.924   91.334   9.9613   71.249   33.346 20.08569 34.80183 
1 1 1    6  -16    5 o  175.510   4.6955  177.877   9.4316  177.919   9.4866  174.341   87.670  175.521   4.7226  112.806   45.029 62.71509 45.27575 
1 1 1    6  -16    6 o   66.424   11.400   27.138   8.3538   28.166   8.4390 -23.0287   58.945   67.744   11.282   61.909   29.583 5.834946 31.66102 
1 1 1    6  -16    7 o   62.816   10.134   23.935   7.0376   24.000   7.0927   19.820   56.560   62.877   10.206   71.949   32.449 -9.071346 34.01625 
1 1 1    6  -16    8 o   60.693   28.033  -6.8005   45.606   0.0000   0.0000  -6.8005   45.606  ?   ?    60.693   28.033 0.000000 28.03344 
1 1 1    6  -16    9 o   42.892   12.773   11.290   6.7374   11.083   6.7784   28.278   61.324   42.563   12.843   77.089   34.351 -34.52686 36.67344 
1 1 1    6  -16   10 o   73.247   7.0247   31.451   5.8164   31.537   5.8439   22.328   60.067   73.343   7.0490   75.559   33.809 -2.216652 34.53614 
1 1 1    6  -16   11 o   37.330   12.180   8.1355   5.9800   8.3230   6.0331  -2.3727   45.166   37.679   12.231   62.613   28.537 -24.93378 31.04804 
1 1 1    6  -15    0 o   19.528   9.8321 -29.3787   10.038 -30.7052   10.134   39.420   72.986   19.369   9.7683   72.300   34.066 -52.93126 35.43910 
1 1 1    6  -15    1 o   28.718   13.118  -4.7459   9.6095  -5.6880   9.6924   49.627   73.634   28.264   13.008   77.460   35.723 -49.19596 38.01726 
1 1 1    6  -15    2 o   41.352   15.719   8.6609   10.277   9.0761   10.395  -9.3227   68.415   41.904   15.837   66.902   31.941 -24.99810 35.65203 
1 1 1    6  -15    3 o   96.984   8.4895   55.650   9.3280   55.951   9.4135   39.305   69.345   97.227   8.5467   79.337   35.842 17.89063 36.84653 
1 1 1    6  -15    4 o  113.618   44.666  149.270   85.052   0.0000   0.0000  149.270   85.052  ?   ?   113.618   44.666 0.000000 44.66601 
1 1 1    6  -15    5 o   45.580   14.188   12.715   8.1916   13.337   8.2780 -16.6004   56.846   46.520   14.227   64.380   30.250 -17.86049 33.42862 
1 1 1    6  -15    6 o   30.202   12.327   2.4040   6.7364   2.8134   6.7947 -21.1264   51.510   30.779   12.447   61.248   28.784 -30.46857 31.36011 
1 1 1    6  -15    8 o   23.963   11.257  -7.7342   7.8644  -7.4056   7.9552 -21.8880   52.207   24.349   11.401   62.123   29.126 -37.77406 31.27744 
1 1 1    6  -15    9 o  114.258   4.5553   75.118   5.9566   75.436   5.9823   38.216   64.409  114.499   4.5653   83.934   36.358 30.56540 36.64376 
1 1 1    6  -15   10 o   47.747   12.669   14.069   7.0370   14.400   7.1148  -0.8180   47.711   48.287   12.703   65.818   29.733 -17.53115 32.33267 
1 1 1    6  -15   11 o  160.203   2.0943  147.026   3.8398  147.290   3.8476   81.724   60.492  160.347   2.0967  100.890   38.187 59.45647 38.24416 
1 1 1    6  -15   12 o  104.845   47.767   92.255  126.384   0.0000   0.0000   92.255  126.384  ?   ?   104.845   47.767 0.000000 47.76700 
1 1 1    6  -14    0 o   28.536   13.491 -11.5809   11.621 -12.4044   11.795   15.821   68.037   28.432   13.485   73.660   34.099 -45.22836 36.66897 
1 1 1    6  -14    1 o   96.734   46.230   92.046  144.054   92.046  144.054   0.0000   0.0000   96.734   46.230  ?   ?  0.000000 46.22984 
1 1 1    6  -14    3 o  112.984   5.8973   73.899   7.5990   74.215   7.6420   46.116   71.750  113.220   5.9183   88.343   38.321 24.87784 38.77558 
1 1 1    6  -14    4 o   55.697   12.321   19.064   7.6454   19.064   7.7120   19.103   58.263   55.674   12.419   77.511   34.058 -21.83621 36.25142 
1 1 1    6  -14    5 o  112.502   5.1270   72.854   6.6013   73.097   6.6356   49.511   64.992  112.688   5.1452   90.359   37.717 22.32894 38.06654 
1 1 1    6  -14    6 o   59.955   11.913   21.886   7.8858   21.886   7.8858   0.0000   0.0000   59.955   11.913  ?   ?  0.000000 11.91251 
1 1 1    6  -14    7 o   29.237   12.681  -0.7555   7.8542   0.0037   7.9254 -42.4628   58.742   30.062   12.885   63.212   30.014 -33.15029 32.66313 
1 1 1    6  -14    8 o   57.759   10.460   20.084   6.6597   19.658   6.6983   56.709   62.109   57.084   10.645   93.716   37.727 -36.63197 39.19966 
1 1 1    6  -14    9 o  152.638   3.3602  133.630   5.8699  133.928   5.8929   95.742   66.470  152.807   3.3697  110.544   40.368 42.26340 40.50837 
1 1 1    6  -14   10 o  132.061   3.4227  100.039   5.1730  100.227   5.1926   75.339   59.615  132.184   3.4325  101.398   38.010 30.78555 38.16441 
1 1 1    6  -14   11 o   54.448   8.9635   17.678   5.3910   17.678   5.3910   0.0000   0.0000   54.448   8.9635  ?   ?  0.000000 8.963493 
1 1 1    6  -14   12 o  129.735   3.5849   96.573   5.3226   96.699   5.3337   66.232   82.659  129.819   3.5900   99.844   42.157 29.97563 42.30954 
1 1 1    6  -14   13 o   51.173   10.485   15.862   5.9339   16.097   5.9546 -17.6409   71.178   51.565   10.448   74.642   34.667 -23.07748 36.20737 
1 1 1    6  -14   14 o   87.743   40.696   2.4280   97.587   0.0000   0.0000   2.4280   97.587  ?   ?    87.743   40.696 0.000000 40.69593 
1 1 1    6  -13    0 o   85.578   41.175 -33.2699  118.647 -33.2699  118.647   0.0000   0.0000   85.578   41.175  ?   ?  0.000000 41.17468 
1 1 1    6  -13    1 o  107.498   48.755   76.475  129.784   76.475  129.784   0.0000   0.0000  107.498   48.755  ?   ?  0.000000 48.75496 
1 1 1    6  -13    2 o  166.079   3.6011  158.217   6.8446  158.387   6.8663  131.467   86.211  166.167   3.6106  125.102   45.929 41.06568 46.07114 
1 1 1    6  -13    3 o   82.621   7.1641   39.691   6.7070   39.881   6.7479   24.175   61.016   82.815   7.1911   83.713   35.813 -0.8975601 36.52795 
1 1 1    6  -13    4 o   64.154   10.050   24.473   7.1367   24.522   7.1812   20.540   64.209   64.207   10.107   84.493   36.451 -20.28583 37.82645 
1 1 1    6  -13    5 o   51.597   13.906   16.207   8.3977   17.049   8.4797 -26.6756   60.528   52.866   13.850   69.814   32.264 -16.94748 35.11060 
1 1 1    6  -13    6 o   88.915   6.8875   45.818   6.9540   45.733   6.9896   54.110   69.006   88.826   6.9305   98.657   39.748 -9.831253 40.34804 
1 1 1    6  -13    7 o   59.449   11.944   21.338   7.8444   21.623   7.9191   6.4329   57.250   59.847   11.980   77.471   33.907 -17.62401 35.96117 
1 1 1    6  -13    8 o  121.473   4.1965   84.651   5.8340   84.795   5.8601   68.610   61.802  121.575   4.2118  103.094   38.690 18.48100 38.91832 
1 1 1    6  -13    9 o  128.939   4.5741   95.429   6.7498   96.840   6.8015   3.6088   54.872  129.889   4.5755   75.081   33.019 54.80811 33.33488 
1 1 1    6  -13   10 o  120.048   4.7315   82.751   6.5006   83.678   6.5485   20.035   53.864  120.718   4.7399   79.961   33.911 40.75696 34.24072 
1 1 1    6  -13   11 o   73.460   34.622 -45.3707   75.484 -45.3707   75.484   0.0000   0.0000   73.460   34.622  ?   ?  0.000000 34.62223 
1 1 1    6  -13   12 o   18.381   9.0591 -14.4850   6.7973 -14.6623   6.8400  -0.4160   60.917   18.401   9.0728   76.148   34.062 -57.74631 35.24936 
1 1 1    6  -13   13 o  114.000   42.119   98.203   72.683   0.0000   0.0000   98.203   72.683  ?   ?   114.000   42.119 0.000000 42.11925 
1 1 1    6  -13   14 o  100.997   2.1495   58.419   2.4845   58.520   2.4881   23.484   46.276  101.085   2.1507   76.547   31.878 24.53756 31.95091 
1 1 1    6  -13   15 o  287.724   38.453  607.305  123.453   0.0000   0.0000  607.305  123.453  ?   ?   287.724   38.453 0.000000 38.45312 
1 1 1    6  -12    0 o   81.352   8.3844   38.680   7.6943   38.491   7.7408   54.260   70.363   81.136   8.4607   98.112   39.919 -16.97587 40.80552 
1 1 1    6  -12    1 o  124.174   4.9920   88.536   7.0941   88.363   7.1233  109.541   78.505  124.050   5.0175  122.709   44.001 1.340538 44.28635 
1 1 1    6  -12    3 o   91.494   7.2461   48.484   7.5253   47.891   7.5639  106.166   74.620   90.916   7.3319  123.973   43.032 -33.05637 43.65184 
1 1 1    6  -12    4 o  280.546   4.7355  451.449   15.204  454.534   15.345  285.543  112.527  281.499   4.7632  195.407   50.085 86.09248 50.31149 
1 1 1    6  -12    5 o  148.002   63.577  148.101  193.705  148.101  193.705   0.0000   0.0000  148.002   63.577  ?   ?  0.000000 63.57653 
1 1 1    6  -12    6 o  156.458   3.5848  140.252   6.4190  140.432   6.4435  116.785   73.573  156.558   3.5963  130.732   42.725 25.82625 42.87633 
1 1 1    6  -12    7 o  160.412   3.1920  147.391   5.8600  147.303   5.8808  159.766   69.801  160.364   3.2043  153.094   39.556 7.269135 39.68561 
1 1 1    6  -12    8 o   33.734   13.033   4.3448   7.1419   3.6432   7.2130   39.435   51.010   32.979   12.994   89.586   34.769 -56.60685 37.11774 
1 1 1    6  -12    9 o  121.186   4.6661   84.225   6.4715   84.824   6.5175   42.237   54.592  121.615   4.6827   92.071   35.904 29.54394 36.20760 
1 1 1    6  -12   10 o  136.686   4.2829  107.121   6.6998  106.956   6.7275  127.104   73.896  136.579   4.3040  134.463   42.719 2.115753 42.93509 
1 1 1    6  -12   11 o  180.830   42.014  231.808   85.290   0.0000   0.0000  231.808   85.290  ?   ?   180.830   42.014 0.000000 42.01394 
1 1 1    6  -12   12 o  187.919   2.4717  202.230   5.3158  202.266   5.3260  192.765   85.677  187.935   2.4763  160.726   44.866 27.20944 44.93422 
1 1 1    6  -12   13 o  137.855   1.1225  108.765   1.7710  108.788   1.7717   80.579   62.617  137.869   1.1228  109.196   39.282 28.67392 39.29848 
1 1 1    6  -12   15 o  259.517   4.2338  386.505   12.575  386.505   12.575   0.0000   0.0000  259.517   4.2338  ?   ?  0.000000 4.233811 
1 1 1    6  -12   16 o   66.859   25.080   23.755   25.964   0.0000   0.0000   23.755   25.964  ?   ?    66.859   25.080 0.000000 25.08011 
1 1 1    6  -11    0 o  111.101   4.9447   70.828   6.2872   69.479   6.9155   77.252   15.096  110.003   5.4931  114.749   11.657 -4.746399 12.88639 
1 1 1    6  -11    1 o   53.998   11.875   17.568   7.1392   22.816   8.0619  -1.5025   15.368   61.709   11.846   40.919   17.742 20.78995 21.33365 
1 1 1    6  -11    2 o  192.531   3.5888  212.366   7.9076  205.244   8.9804  236.947   16.684  189.237   4.1466  203.008   7.1811 -13.77007 8.292280 
1 1 1    6  -11    3 o  309.292   4.4660  548.328   15.808  466.466   19.647  698.620   26.621  285.074   6.0220  348.752   6.6698 -63.67816 8.986201 
1 1 1    6  -11    4 o  204.915   3.3641  240.495   7.8893  234.054   9.1132  259.759   15.760  202.118   3.9397  212.706   6.4743 -10.58704 7.578778 
1 1 1    6  -11    5 o  184.933   3.1765  195.851   6.7229  198.612   7.6447  186.428   14.122  186.212   3.5872  180.179   6.8485 6.032974 7.731120 
1 1 1    6  -11    6 o  151.776   2.7313  131.890   4.7443  129.552   5.1161  146.240   12.676  150.418   2.9720  159.585   6.9408 -9.167252 7.550277 
1 1 1    6  -11    7 o  159.568   3.0470  145.795   5.5643  143.111   6.5271  152.936   10.644  158.071   3.6080  163.294   5.6958 -5.223831 6.742399 
1 1 1    6  -11    8 o   23.175   10.492  -3.3734   5.9780 -25.4254   7.1447   48.095   10.915   15.662   7.9339   90.694   10.724 -75.03133 13.33967 
1 1 1    6  -11    9 o  121.163   3.9229   84.100   5.4398   70.857   6.5301  114.127   9.8329  111.172   5.1325  141.035   6.0919 -29.86349 7.965804 
1 1 1    6  -11   10 o  314.916   4.9710  568.555   17.916  264.952  117.719  575.753   18.127  192.482   52.146  316.900   4.9981 -124.4187 52.38472 
1 1 1    6  -11   11 o  105.750   2.2899   64.020   2.7714   49.912   2.9106  201.041   9.0708   93.366   2.7239  187.299   4.2317 -93.93365 5.032578 
1 1 1    6  -11   12 o  159.055   4.0223  144.981   7.3219   0.0000   0.0000  144.981   7.3219  ?   ?   159.055   4.0223 0.000000 4.022335 
1 1 1    6  -11   13 o  115.268   5.2601   76.249   6.9391   0.0000   0.0000   76.249   6.9391  ?   ?   115.268   5.2601 0.000000 5.260100 
1 1 1    6  -11   15 o  293.390   5.1991  494.325   17.457  493.890   17.721  508.606  101.523  293.245   5.2803  278.195   32.500 15.04987 32.92605 
1 1 1    6  -11   16 o   91.415   0.7707   47.823   0.8063   47.817   0.8067   54.758   26.852   91.409   0.7711   92.091   24.886 -0.6818695 24.89832 
1 1 1    6  -10    0 o  204.228   3.5972  238.945   8.4077  228.872   9.4726  276.339   18.252  199.839   4.1418  219.238   7.2743 -19.39897 8.370749 
1 1 1    6  -10    1 o  281.294   6.0053  454.099   19.333  454.099   19.333   0.0000   0.0000  281.294   6.0053  ?   ?  0.000000 6.005348 
1 1 1    6  -10    2 o   97.408   5.9585   54.639   6.6105   44.325   7.4676   91.995   14.211   87.509   7.5297  125.951   9.9397 -38.44259 12.46978 
1 1 1    6  -10    3 o  112.027   5.0355   71.939   6.4560   71.880   6.4842   78.748   69.369  111.979   5.0596  115.560   41.370 -3.580917 41.67806 
1 1 1    6  -10    4 o  121.364   4.3448   84.387   6.0347   70.440   6.8154  135.017   12.986  110.847   5.3724  153.337   7.3999 -42.49000 9.144435 
1 1 1    6  -10    5 o  169.397   2.7541  164.278   5.3392  153.685   5.7756  226.542   14.003  163.835   3.0803  198.741   6.1563 -34.90643 6.883940 
1 1 1    6  -10    6 o  120.843   3.3831   83.618   4.6788   68.208   4.9935  194.477   13.393  109.126   3.9983  184.135   6.3555 -75.00858 7.508538 
1 1 1    6  -10    7 o  225.604   4.4971  291.584   11.611  291.584   11.611   0.0000   0.0000  225.604   4.4971  ?   ?  0.000000 4.497118 
1 1 1    6  -10    8 o  159.463   3.2995  145.598   6.0215  145.598   6.0215   0.0000   0.0000  159.463   3.2995  ?   ?  0.000000 3.299485 
1 1 1    6  -10    9 o  293.118   5.9997  492.647   20.127  490.133   20.355  603.013  134.850  292.361   6.0834  309.877   38.880 -17.51572 39.35352 
1 1 1    6  -10   10 o   95.023   6.7251   52.062   7.2663   53.923   77.690   52.046   7.2983  108.895   42.727   95.005   6.7564 13.88993 43.25834 
1 1 1    6  -10   11 o  438.954   6.3499  1105.30   31.900  1124.82   45.063  1085.69   45.162  442.286   8.9027  434.483   9.0825 7.803711 12.71811 
1 1 1    6  -10   12 o   86.591   1.8278   42.915   1.8113   45.430   1.8944   16.119   6.1832   89.092   1.8580   51.930   10.758 37.16182 10.91687 
1 1 1    6  -10   15 o   32.830   6.0559   6.3863   2.1915   6.3626   2.1980   10.377   28.503   32.762   6.0862   61.571   25.269 -28.80865 25.99182 
1 1 1    6  -10   16 o  108.880   3.4279   67.934   4.2714   62.496   51.465   67.972   4.2862   99.922   35.648  108.910   3.4388 -8.987778 35.81353 
1 1 1    6  -10   17 o   17.249   6.5155   1.2306   1.7588   1.4813   1.9761   0.2751   3.8577   18.526   6.9251   21.608   9.1144 -3.081341 11.44682 
1 1 1    6  -10   18 o  125.593   0.5362   90.265   0.7706   97.188   0.9844   79.302   1.2387  130.319   0.6600  117.715   0.9194 12.60465 1.131803 
1 1 1    6   -9    0 o   26.286   11.655  -2.4011   6.9727 -15.6081   8.2905   29.523   12.889   21.189   10.353   69.784   16.414 -48.59421 19.40636 
1 1 1    6   -9    1 o  304.211   4.3157  530.217   15.025  469.039   19.984  609.784   22.790  285.946   6.1065  326.037   6.1077 -40.09106 8.636804 
1 1 1    6   -9    2 o  123.669   5.0601   87.654   7.1617   89.395   7.2224 -14.5075   55.338  124.891   5.0530   73.304   32.650 51.58726 33.03904 
1 1 1    6   -9    3 o  218.725   4.3547  274.055   10.901  232.587  107.105  274.489   10.958  185.594   49.511  218.898   4.3740 -33.30359 49.70372 
1 1 1    6   -9    4 o  210.172   2.6206  252.859   6.3034  236.879   8.2465  275.317   9.7760  203.391   3.5427  219.258   3.8959 -15.86642 5.265839 
1 1 1    6   -9    5 o   77.466   4.9541   34.522   4.3691   34.977   5.7573   33.904   6.7090   77.825   6.5242   76.464   7.7748 1.360840 10.14949 
1 1 1    6   -9    6 o  168.520   2.0526  162.539   3.9588  136.058   4.7816  220.243   7.0584  154.170   2.7101  196.138   3.1445 -41.96802 4.151151 
1 1 1    6   -9    7 o  163.341   2.2181  152.708   4.1464  124.213   5.1172  207.178   7.0752  147.300   3.0355  190.230   3.2498 -42.92926 4.447007 
1 1 1    6   -9    9 o   80.140   4.8185   36.924   4.3988   22.559   5.4493   63.791   7.4525   62.211   7.8269  105.305   6.2113 -43.09373 9.992043 
1 1 1    6   -9   10 o   82.147   3.7981   38.641   3.5707   46.522   4.1634   16.723   6.9432   90.132   4.0362   52.856   11.779 37.27546 12.45152 
1 1 1    6   -9   11 o  276.027   3.6992  436.279   11.686  442.965   16.112  428.859   16.974  278.052   5.0634  273.563   5.4215 4.488373 7.418221 
1 1 1    6   -9   12 o  383.341   5.6445  842.299   24.763  976.319   35.884  720.442   34.217  412.432   7.6024  354.162   8.4419 58.26956 11.36059 
1 1 1    6   -9   13 o  494.019   8.9547  1403.06   50.628  1403.06   50.628   0.0000   0.0000  494.019   8.9547  ?   ?  0.000000 8.954696 
1 1 1    6   -9   14 o  183.080   0.7021  191.807   1.4711  213.860   1.8078  148.575   2.5312  193.317   0.8171  161.124   1.3727 32.19292 1.597478 
1 1 1    6   -9   15 o  181.057   0.6904  187.591   1.4306  184.210   1.5244  212.545   4.1411  179.417   0.7424  192.699   1.8777 -13.28252 2.019184 
1 1 1    6   -9   16 f   41.921   1.5240   10.058   0.7312   10.058   0.7312   0.0000   0.0000   41.921   1.5240  ?   ?  0.000000 1.523984 
1 1 1    6   -9   17 o  195.874   1.8697  219.634   4.1914  224.844   73.247  219.617   4.1982  182.612   36.326  195.867   1.8729 -13.25467 36.37473 
1 1 1    6   -9   18 o   21.050   3.8569   2.6205   0.8949   1.6290   0.9197   20.245   3.8778   16.620   4.6518   59.065   5.8120 -42.44553 7.444329 
1 1 1    6   -9   19 o   72.842   1.3775   30.371   1.1483 -20.9428   5.9794   32.336   1.1701   14.392   7.2870   75.162   1.3603 -60.76990 7.412864 
1 1 1    6   -8    0 o  189.038   2.5801  204.570   5.5820  200.621   7.9941  208.327   7.7979  187.163   3.7321  190.730   3.5724 -3.567352 5.166271 
1 1 1    6   -8    1 o  402.520   6.0110  929.008   27.690  929.166   39.157  928.851   39.164  402.147   8.5079  402.079   8.5109 0.6854248E-01 12.03408 
1 1 1    6   -8    2 o  350.817   6.8108  705.945   27.345  706.964   27.773  673.676  156.282  351.057   6.9128  325.931   42.943 25.12628 43.49567 
1 1 1    6   -8    5 o  373.683   7.7961  801.188   33.341   0.0000   0.0000  801.188   33.341  ?   ?   373.683   7.7961 0.000000 7.796080 
1 1 1    6   -8    7 o   32.637   11.279   5.5234   5.1240   13.629   7.0552  -3.5240   7.4539   47.804   12.686   26.442   11.865 21.36172 17.36974 
1 1 1    6   -8    8 o  167.007   2.2547  159.635   4.3094  159.444   4.3161  220.769   77.342  166.907   2.2595  188.305   37.208 -21.39760 37.27631 
1 1 1    6   -8    9 o  410.500   9.0682  967.503   42.602  1155.59  214.053  959.746   43.472  430.924   44.021  408.817   9.2914 22.10782 44.99122 
1 1 1    6   -8   10 o  381.434   5.6756  833.654   24.776  960.960   35.954  718.538   34.189  409.298   7.6756  353.835   8.4429 55.46304 11.41037 
1 1 1    6   -8   11 o  374.130   7.5293  802.894   32.239  802.894   32.239   0.0000   0.0000  374.130   7.5293  ?   ?  0.000000 7.529350 
1 1 1    6   -8   12 o  354.675   4.6713  720.528   18.961  612.344   25.571  852.671   28.261  326.786   6.8372  385.666   6.4029 -58.88025 9.367196 
1 1 1    6   -8   13 o  184.367   0.7677  194.512   1.6199  189.778   1.6645  279.166   7.0386  182.109   0.7987  220.835   2.7850 -38.72502 2.897248 
1 1 1    6   -8   14 o  208.277   1.5761  248.261   3.7568  230.053   4.3564  301.082   7.4200  200.488   1.8986  229.333   2.8271 -28.84505 3.405466 
1 1 1    6   -8   15 o  257.304   2.7856  379.029   8.2029  332.861   10.793  442.175   12.622  241.067   3.9120  277.842   3.9695 -36.77487 5.573236 
1 1 1    6   -8   16 o   42.829   1.5554   10.498   0.7624   10.325   0.7871   13.134   3.0693   42.473   1.6192   47.502   5.7638 -5.028473 5.986949 
1 1 1    6   -8   17 o  201.679   0.6948  232.761   1.6038  232.773   1.6045  219.946   51.888  201.684   0.6951  189.398   24.514 12.28665 24.52339 
1 1 1    6   -8   18 o   37.116   2.0316   7.9103   0.8597   7.9103   0.8597   0.0000   0.0000   37.116   2.0316  ?   ?  0.000000 2.031613 
1 1 1    6   -8   19 o  164.542   0.9517  154.945   1.7922   0.0000   0.0000  154.945   1.7922  ?   ?   164.542   0.9517 0.000000 0.9517036 
1 1 1    6   -8   20 o   92.175   1.4172   48.633   1.4950   38.622   55.699   48.640   1.4955   87.951   35.614   92.182   1.4176 -4.231102 35.64202 
1 1 1    6   -7    0 o  150.872   2.2677  130.287   3.9155  118.405   4.7834  154.415   6.8163  143.816   2.9063  164.216   3.6269 -20.39975 4.647647 
1 1 1    6   -7    1 f  273.879   4.9788  429.722   15.606  429.938   15.751  418.178  115.170  273.945   5.0239  258.372   40.261 15.57260 40.57283 
1 1 1    6   -7    2 o  526.911   12.565  1599.55   75.769  2152.28  343.705  1571.32   77.680  578.233   52.511  522.115   13.000 56.11749 54.09584 
1 1 1    6   -7    3 o  251.740   4.1123  362.885   11.848   0.0000   0.0000  362.885   11.848  ?   ?   251.740   4.1123 0.000000 4.112269 
1 1 1    6   -7    4 o  434.395   8.4967  1082.81   42.241   0.0000   0.0000  1082.81   42.241  ?   ?   434.395   8.4967 0.000000 8.496654 
1 1 1    6   -7    5 f  130.012   1.1687   96.729   1.7389  100.810   3.9959   95.776   1.9314  132.713   2.6309  129.369   1.3045 3.343781 2.936545 
1 1 1    6   -7    6 o  377.393   7.1808  816.534   31.015   0.0000   0.0000  816.534   31.015  ?   ?   377.393   7.1808 0.000000 7.180805 
1 1 1    6   -7    7 o  147.813   1.1494  125.030   1.9444  122.691   2.0369  149.057   6.5284  146.424   1.2155  161.360   3.5352 -14.93599 3.738340 
1 1 1    6   -7    8 o  202.028   2.2879  233.599   5.2899  233.665   5.3048  221.948   70.507  202.056   2.2940  190.631   33.542 11.42473 33.62071 
1 1 1    6   -7    9 o  498.669   9.4474  1427.56   53.917  1108.92  229.092  1446.25   55.475  420.611   48.479  501.885   9.6581 -81.27432 49.43172 
1 1 1    6   -7   10 o  572.830   8.5649  1882.72   56.150  1858.10   79.097  1907.73   79.722  568.299   12.161  575.856   12.097 -7.557129 17.15312 
1 1 1    6   -7   11 f  152.691   0.7977  133.416   1.3939  120.840   1.6386  166.344   2.6515  145.316   0.9853  170.492   1.3589 -25.17615 1.678504 
1 1 1    6   -7   12 o  117.605   0.7666   79.146   1.0318   75.809   1.3190   84.409   1.6564  115.098   1.0014  121.450   1.1917 -6.351898 1.556550 
1 1 1    6   -7   13 o   51.066   2.2633   14.925   1.3227   13.071   1.5160   20.839   2.7073   47.705   2.7890   60.198   3.9516 -12.49345 4.836637 
1 1 1    6   -7   14 o   81.970   0.9695   38.450   0.9095   35.375   0.9926   54.543   2.2708   78.624   1.1031   97.622   2.0325 -18.99808 2.312584 
1 1 1    6   -7   15 o  210.480   1.3994  253.532   3.3708  234.035   4.0228  299.487   6.1761  202.219   1.7382  228.740   2.3593 -26.52098 2.930450 
1 1 1    6   -7   16 o   41.770   2.2149   10.015   1.0550   9.0648   1.0896   24.263   4.2195   39.721   2.4084   64.796   5.7499 -25.07450 6.233876 
1 1 1    6   -7   17 o  139.122   0.5645  110.757   0.8988  106.420   1.0495  122.695   1.7411  136.371   0.6724  146.423   1.0390 -10.05286 1.237625 
1 1 1    6   -7   18 o   95.950   0.8866   52.685   0.9736   55.478   1.0486   35.232   2.6216   98.459   0.9306   78.433   2.9205 20.02569 3.065226 
1 1 1    6   -7   19 o  119.158   1.3512   81.266   1.8426   0.0000   0.0000   81.266   1.8426  ?   ?   119.158   1.3512 0.000000 1.351181 
1 1 1    6   -7   20 o  ?   ?  -21.5397   5.2962 -53.5799   10.888 -11.6089   6.0616  ?   ?    17.990   8.8030 0.000000 8.803019 
1 1 1    6   -7   21 o  114.957   1.2971   75.641   1.7064   16.721   13.711   76.568   1.7198   54.172   18.460  115.660   1.2993 -61.48727 18.50593 
1 1 1    6   -6    0 o   75.369   4.7339   32.664   4.0626   18.901   5.4331   50.118   6.1185   56.743   8.6390   93.345   5.7555 -36.60153 10.38067 
1 1 1    6   -6    1 o  202.914   3.2151  235.704   7.4662  235.387   7.4931  279.530   88.200  202.778   3.2288  212.618   37.624 -9.840805 37.76197 
1 1 1    6   -6    2 o  682.032   15.668  2685.22  122.296   0.0000   0.0000  2685.22  122.296  ?   ?   682.032   15.668 0.000000 15.66790 
1 1 1    6   -6    3 o  409.149   7.0596  959.538   33.057   0.0000   0.0000  959.538   33.057  ?   ?   409.149   7.0596 0.000000 7.059645 
1 1 1    6   -6    4 o  449.799   10.362  1161.75   53.343  1161.75   53.343   0.0000   0.0000  449.799   10.362  ?   ?  0.000000 10.36234 
1 1 1    6   -6    5 o  367.582   4.9542  773.768   20.841  662.923   28.408  902.973   30.670  340.082   7.2989  396.956   6.7512 -56.87378 9.942459 
1 1 1    6   -6    6 o  233.528   2.4768  312.126   6.6197  263.204   8.3554  394.603   10.849  214.429   3.4047  262.547   3.6106 -48.11818 4.962708 
1 1 1    6   -6    7 o  297.902   3.7689  508.052   12.849  472.293   17.705  547.846   18.677  287.161   5.3873  309.284   5.2767 -22.12262 7.541012 
1 1 1    6   -6    8 o  145.279   1.0349  120.778   1.7207  120.803   1.7218  101.380   47.552  145.294   1.0355  128.551   32.348 16.74261 32.36453 
1 1 1    6   -6    9 o  414.085   44.193  1051.99  206.197  1051.99  206.197   0.0000   0.0000  414.085   44.193  ?   ?  0.000000 44.19330 
1 1 1    6   -6   10 o  492.010   7.5981  1387.85   42.783  1422.36   60.804  1354.00   60.210  497.630   10.676  485.497   10.836 12.13309 15.21233 
1 1 1    6   -6   11 o  361.013   5.1019  746.446   21.079  768.072   29.988  725.324   29.636  366.049   7.1582  355.707   7.2800 10.34290 10.20976 
1 1 1    6   -6   12 f  295.548   4.4978  500.190   15.213   0.0000   0.0000  500.190   15.213  ?   ?   295.548   4.4978 0.000000 4.497780 
1 1 1    6   -6   13 o  417.891   6.1550  1000.71   29.437  958.226   41.277  1044.67   41.991  408.621   8.8266  426.686   8.5991 -18.06464 12.32285 
1 1 1    6   -6   14 o  120.463   0.6700   83.040   0.9237   75.662   1.0798  103.169   1.7836  114.987   0.8205  134.270   1.1607 -19.28308 1.421417 
1 1 1    6   -6   15 o  399.431   7.2896  915.114   33.323   0.0000   0.0000  915.114   33.323  ?   ?   399.431   7.2896 0.000000 7.289598 
1 1 1    6   -6   16 o  391.207   5.2932  877.023   23.699  808.933   32.763  951.743   34.321  375.421   7.6255  407.254   7.3637 -31.83368 10.60059 
1 1 1    6   -6   18 f  210.848   3.1535  254.607   7.6095   0.0000   0.0000  254.607   7.6095  ?   ?   210.848   3.1535 0.000000 3.153471 
1 1 1    6   -6   19 o   69.441   2.9819   27.619   2.3698   38.242   2.9795   9.3304   3.9095   81.706   3.1864   39.444   8.8751 42.26181 9.429751 
1 1 1    6   -6   20 o   67.616   4.5143   26.348   3.4732   49.171   7.9927   21.035   3.8563   92.032   7.6581   60.241   5.6599 31.79063 9.522636 
1 1 1    6   -6   21 o  103.516   1.3097   61.333   1.5516  -4.2841   14.919   62.051   1.5601   38.256   17.002  104.119   1.3092 -65.86316 17.05187 
1 1 1    6   -6   22 o   89.427   1.8675   45.791   1.9113   14.072   14.546   46.348   1.9280   51.900   18.894   89.970   1.8724 -38.06934 18.98701 
1 1 1    6   -5    0 o  158.058   2.5445  142.989   4.6027  143.105   4.6145  120.307   64.550  158.122   2.5499  139.149   38.979 18.97325 39.06193 
1 1 1    6   -5    1 o  215.261   3.6582  265.272   9.0121  345.569   93.148  264.513   9.0546  238.681   35.153  214.952   3.6807 23.72832 35.34515 
1 1 1    6   -5    2 o  154.790   1.5255  137.115   2.7025  138.025   4.0164  136.363   3.6532  155.296   2.2598  154.360   2.0679 0.9357452 3.063192 
1 1 1    6   -5    3 o  265.102   5.2494  402.483   15.927  402.483   15.927   0.0000   0.0000  265.102   5.2494  ?   ?  0.000000 5.249433 
1 1 1    6   -5    4 o  319.179   3.8260  583.200   13.976  566.589   19.655  600.187   19.876  314.533   5.4602  323.729   5.3648 -9.196198 7.654760 
1 1 1    6   -5    5 o  417.963   5.8026  1000.56   27.756  960.958   39.017  1041.14   39.494  409.407   8.3272  426.168   8.0975 -16.76083 11.61515 
1 1 1    6   -5    6 o   95.677   1.2459   52.384   1.3642   44.882   1.5983   72.520   2.6183   88.560   1.5769  112.569   2.0324 -24.00954 2.572410 
1 1 1    6   -5    7 o  482.866   7.0601  1335.98   39.015  1323.10   55.070  1348.97   55.283  480.205   10.021  484.886   9.9621 -4.680328 14.12996 
1 1 1    6   -5    8 f  442.357   9.7006  1122.62   49.110  1114.51   50.335  1283.16  223.913  440.722   9.9795  460.308   43.002 -19.58548 44.14520 
1 1 1    6   -5    9 o  584.645   13.494  1966.04   90.291  2298.10  384.035  1946.61   92.895  605.380   56.066  581.644   13.955 23.73566 57.77707 
1 1 1    6   -5   10 o  648.339   63.427  2707.87  464.599  2707.87  464.599   0.0000   0.0000  648.339   63.427  ?   ?  0.000000 63.42734 
1 1 1    6   -5   11 o  229.755   2.2825  302.111   6.0016  286.180   8.0138  322.459   9.0566  223.599   3.1316  237.344   3.3342 -13.74519 4.574252 
1 1 1    6   -5   12 o  343.957   4.8906  677.505   19.251  703.455   27.373  652.106   27.081  350.353   6.8268  337.309   7.0151 13.04361 9.788619 
1 1 1    6   -5   13 o  557.935   13.406  1792.24   85.603  1792.24   85.603   0.0000   0.0000  557.935   13.406  ?   ?  0.000000 13.40633 
1 1 1    6   -5   14 o  167.726   0.5845  160.980   1.1221  154.046   1.3431  177.000   2.0414  164.073   0.7153  175.871   1.0142 -11.79851 1.241100 
1 1 1    6   -5   15 o  180.601   1.5176  186.659   3.1368   0.0000   0.0000  186.659   3.1368  ?   ?   180.601   1.5176 0.000000 1.517616 
1 1 1    6   -5   16 o   72.290   1.1176   29.906   0.9246   30.244   0.9425   21.243   4.7723   72.698   1.1328   60.455   7.0288 12.24203 7.119483 
1 1 1    6   -5   17 o  375.752   5.3672  809.214   23.081  832.915   32.633  785.489   32.650  380.929   7.4853  369.889   7.7127 11.03922 10.74784 
1 1 1    6   -5   18 o  148.722   0.6494  126.571   1.1053  132.399   1.3627  115.363   1.8898  152.107   0.7828  141.980   1.1630 10.12642 1.401957 
1 1 1    6   -5   19 o  117.294   0.8557   78.732   1.1486   69.544   1.5696   89.325   1.6854  110.233   1.2442  124.932   1.1787 -14.69853 1.713912 
1 1 1    6   -5   20 o   73.524   1.7132   30.944   1.4416   87.685   6.2451   27.750   1.4816  123.643   4.4134   69.624   1.8594 54.01844 4.789104 
1 1 1    6   -5   21 o   38.956   9.6378   9.1472   4.2732   61.798   13.221   3.0057   4.5156  102.325   11.489   27.251   10.405 75.07359 15.49996 
1 1 1    6   -5   22 o   45.802   6.5663   12.333   3.3435   21.622   39.905   12.268   3.3553   73.044   29.929   45.669   6.6119 27.37422 30.65098 
1 1 1    6   -5   23 o  224.136   3.4523  288.141   8.8555  337.642   84.507  287.591   8.9045  217.012   35.235  223.919   3.4747 -6.906937 35.40553 
1 1 1    6   -4    0 o  275.679   4.1498  435.126   13.093  438.372   13.252  303.046   84.540  276.704   4.1849  223.732   34.095 52.97223 34.35082 
1 1 1    6   -4    1 o  123.140   2.3387   86.784   3.2959   90.425   55.073   86.771   3.3018  122.288   36.541  123.131   2.3431 -0.8431549 36.61632 
1 1 1    6   -4    2 o  159.941   0.9688  146.386   1.7733  178.875   3.7664  137.134   2.0100  176.794   1.8615  154.803   1.1346 21.99129 2.180009 
1 1 1    6   -4    3 o  351.028   4.6441  705.520   18.657  659.911   25.983  754.066   26.806  339.383   6.6896  362.802   6.4560 -23.41965 9.296758 
1 1 1    6   -4    4 o  469.332   6.7077  1261.96   36.029  1235.02   50.772  1289.30   51.135  464.008   9.5610  474.113   9.4241 -10.10440 13.42478 
1 1 1    6   -4    5 o  657.252   10.240  2478.54   77.028  2538.52  109.287  2419.32  108.585  664.295   14.375  648.450   14.632 15.84491 20.51174 
1 1 1    6   -4    6 o  252.671   2.7268  365.391   7.8852  425.868   11.928  318.452   10.509  272.756   3.8212  235.861   3.8931 36.89528 5.455113 
1 1 1    6   -4    7 o  206.163   1.6986  243.233   4.0078  268.448   6.2798  225.904   5.2059  216.577   2.5336  198.678   2.2896 17.89864 3.414832 
1 1 1    6   -4    8 o  261.123   4.6591  390.381   13.923  388.464   14.072  479.650   96.013  260.479   4.7205  284.972   29.884 -24.49304 30.25458 
1 1 1    6   -4    9 o  455.904   6.2683  1190.54   32.706  1179.62   46.155  1201.55   46.352  453.582   8.8912  457.783   8.8472 -4.200989 12.54303 
1 1 1    6   -4   10 o  259.895   4.5239  386.724   13.456  446.833   92.874  385.435   13.599  274.643   30.038  259.460   4.5798 15.18289 30.38473 
1 1 1    6   -4   11 o  614.890   59.631  2396.50  414.356  2396.50  414.356   0.0000   0.0000  614.890   59.631  ?   ?  0.000000 59.63094 
1 1 1    6   -4   12 o  224.829   2.7601  289.315   7.1020  289.315   7.1020   0.0000   0.0000  224.829   2.7601  ?   ?  0.000000 2.760131 
1 1 1    6   -4   13 o   27.521   6.1318   4.5111   1.8819   2.9012   2.2467   8.2964   3.4450   22.932   7.4648   37.307   8.2845 -14.37454 11.15152 
1 1 1    6   -4   14 o  196.385   1.5756  220.710   3.5411   0.0000   0.0000  220.710   3.5411  ?   ?   196.385   1.5756 0.000000 1.575557 
1 1 1    6   -4   15 o   64.024   1.2071   23.457   0.8844   22.658   0.9061   39.537   4.0662   62.924   1.2583   82.982   4.2963 -20.05780 4.476765 
1 1 1    6   -4   16 o   80.369   1.0113   36.962   0.9301   39.102   1.0115   25.242   2.3672   82.662   1.0692   66.403   3.1149 16.25858 3.293258 
1 1 1    6   -4   17 o  388.889   5.4495  866.684   24.254  847.819   33.956  886.334   34.655  384.349   7.7195  392.984   7.7055 -8.635315 10.90707 
1 1 1    6   -4   18 o   66.745   2.1439   25.499   1.6377   31.131   1.8562   5.7157   3.4789   73.748   2.1992   31.253   9.1446 42.49469 9.405369 
1 1 1    6   -4   19 o  110.595   1.3199   70.001   1.6706   61.870   62.991   70.006   1.6712  104.956   39.125  110.599   1.3203 -5.643845 39.14688 
1 1 1    6   -4   20 o  317.458   6.2443  579.199   22.687  650.456  130.154  576.966   23.039  312.818   37.077  316.822   6.3542 -4.003418 37.61761 
1 1 1    6   -4   21 o  170.701   5.7808  167.523   11.293  167.868   11.350  133.046  113.382  170.874   5.8038  130.863   51.531 40.01013 51.85690 
1 1 1    6   -4   22 o  113.672   1.3768   73.962   1.7911  103.229   18.230   73.677   1.7998  132.154   12.191  113.452   1.3862 18.70222 12.26934 
1 1 1    6   -4   23 f   98.644   1.8267   55.717   2.0622   6.4429   16.102   56.539   2.0794   46.637   19.049   99.369   1.8284 -52.73180 19.13678 
1 1 1    6   -4   24 o  103.148   1.4159   60.910   1.6714   91.914   45.926   60.869   1.6725  111.036   33.412  103.114   1.4173 7.921906 33.44211 
1 1 1    6   -3    0 o  343.566   4.7100  675.896   18.519  650.955   25.928  701.872   26.461  337.049   6.7217  349.991   6.6062 -12.94193 9.424590 
1 1 1    6   -3    1 f  316.431   5.4000  573.453   19.556  519.284  125.304  574.806   19.798  292.855   38.305  316.801   5.4606 -23.94580 38.69181 
1 1 1    6   -3    2 o  483.846   7.1472  1341.56   39.577  1322.60   55.872  1360.64   56.069  480.062   10.169  486.932   10.061 -6.870178 14.30553 
1 1 1    6   -3    3 o  512.332   7.8845  1504.54   46.230  1485.96   65.251  1523.26   65.509  508.723   11.207  515.082   11.113 -6.359680 15.78296 
1 1 1    6   -3    4 o  653.056   10.477  2447.43   78.305  2455.69  110.866  2439.21  110.613  653.222   14.830  651.024   14.846 2.198853 20.98416 
1 1 1    6   -3    5 f  182.210   0.6339  189.983   1.3218  181.143   1.8164  199.934   1.9272  177.919   0.8921  186.920   0.9009 -9.000717 1.267841 
1 1 1    6   -3    6 o  685.390   10.647  2695.36   83.512  2868.76  119.413  2529.36  116.837  706.210   14.775  662.972   15.399 43.23865 21.34047 
1 1 1    6   -3    7 o  503.698   7.4602  1453.69   43.005  1454.67   60.814  1452.70   60.822  503.544   10.553  503.202   10.561 0.3424988 14.92998 
1 1 1    6   -3    8 o  397.134   5.1262  903.032   23.299  941.081   33.312  866.597   32.598  405.297   7.1818  388.918   7.3238 16.37875 10.25749 
1 1 1    6   -3    9 o  541.594   11.934  1684.00   73.971  1678.04   76.195  1781.53  308.375  540.578   12.316  540.393   50.445 0.1848755 51.92712 
1 1 1    6   -3   10 o  813.131   16.745  3809.05  155.824   0.0000   0.0000  3809.05  155.824  ?   ?   813.131   16.745 0.000000 16.74463 
1 1 1    6   -3   11 o  335.526   6.9429  645.006   26.660  788.773  144.600  639.947   27.125  363.935   35.155  334.198   7.0921 29.73691 35.86316 
1 1 1    6   -3   12 o  383.006   39.841  884.947  172.081  884.947  172.081   0.0000   0.0000  383.006   39.841  ?   ?  0.000000 39.84119 
1 1 1    6   -3   13 o  386.658   8.0029  857.167   35.414  911.241  172.247  854.781   36.187  388.353   39.296  386.102   8.1893 2.251923 40.13990 
1 1 1    6   -3   14 o  252.653   4.1317  365.475   11.947  376.652   93.821  365.291   12.045  249.997   33.647  252.588   4.1667 -2.590881 33.90352 
1 1 1    6   -3   15 f  451.191   10.330  1169.33   53.341  1502.13  261.028  1154.83   54.491  491.686   46.958  448.336   10.620 43.35007 48.14424 
1 1 1    6   -3   16 o  163.409   1.7348  152.817   3.2443  105.422   65.750  152.932   3.2482  130.863   40.107  163.471   1.7362 -32.60805 40.14453 
1 1 1    6   -3   17 o  400.334   5.8942  918.562   27.005  832.142   36.835  1018.98   39.708  380.716   8.4541  421.330   8.2348 -40.61444 11.80186 
1 1 1    6   -3   18 o  282.747   4.3352  457.962   14.028  459.177   14.207  410.604   88.698  283.118   4.3847  259.617   30.430 23.50085 30.74404 
1 1 1    6   -3   19 o  238.184   3.7791  324.988   10.301  324.375   10.378  366.230   85.118  237.957   3.8107  242.425   31.418 -4.468719 31.64845 
1 1 1    6   -3   20 o  170.113   1.2382  165.619   2.4106  142.547   5.4142  171.323   2.6922  157.759   2.9988  173.015   1.3596 -15.25574 3.292600 
1 1 1    6   -3   21 o  120.822   1.3653   83.555   1.8879   47.603   11.132   84.620   1.9156   89.829   11.062  121.590   1.3766 -31.76086 11.14744 
1 1 1    6   -3   22 o   80.562   4.2208   37.349   3.8780 -10.8173   16.435   40.189   3.9907   36.843   16.949   83.685   4.1668 -46.84196 17.45406 
1 1 1    6   -3   23 o  122.762   1.4198   86.271   1.9947  175.395   18.150   85.181   2.0068  173.438   9.1767  121.983   1.4375 51.45397 9.288588 
1 1 1    6   -3   24 o  107.507   3.3560   66.306   4.1291   45.289   17.656   67.522   4.2469   84.217   18.796  108.483   3.4207 -24.26567 19.10432 
1 1 1    6   -2    0 o  383.490   5.6975  842.353   25.006  836.354   35.004  848.604   35.734  381.942   8.0080  384.719   8.1159 -2.776886 11.40155 
1 1 1    6   -2    1 o  446.210   6.6810  1140.81   34.118  1145.06   48.391  1136.61   48.110  446.747   9.4646  445.098   9.4446 1.648376 13.37080 
1 1 1    6   -2    2 o  496.522   7.6926  1413.10   43.713  1461.98   62.179  1365.34   61.465  504.629   10.766  487.630   11.014 16.99945 15.40203 
1 1 1    6   -2    3 o  495.546   7.8100  1407.55   44.293  1368.72   62.319  1447.18   62.965  488.240   11.153  502.067   10.958 -13.82700 15.63556 
1 1 1    6   -2    4 o  448.798   6.4794  1153.85   33.280  1186.00   47.368  1122.50   46.767  454.764   9.1013  442.409   9.2368 12.35550 12.96737 
1 1 1    6   -2    5 o  490.169   7.2565  1376.68   40.707  1398.94   57.773  1354.74   57.366  493.794   10.223  485.919   10.316 7.875122 14.52314 
1 1 1    6   -2    6 o  251.995   2.4794  363.424   7.1506  402.919   10.576  330.163   9.7052  265.315   3.4829  240.168   3.5310 25.14677 4.959671 
1 1 1    6   -2    7 o  514.195   7.5759  1514.93   44.582  1580.50   63.651  1451.79   62.463  524.875   10.596  503.019   10.850 21.85687 15.16600 
1 1 1    6   -2    8 o  345.761   6.7167  684.785   26.578   0.0000   0.0000  684.785   26.578  ?   ?   345.761   6.7167 0.000000 6.716696 
1 1 1    6   -2    9 f  330.970   4.7705  627.140   18.070  679.142   25.959  578.258   25.168  344.341   6.5872  317.722   6.9216 26.61874 9.555109 
1 1 1    6   -2   10 o  326.041   6.2475  608.826   23.312  607.586   23.737  642.542  123.770  325.703   6.3679  329.455   33.283 -3.752106 33.88636 
1 1 1    6   -2   11 o   65.408   1.3614   24.482   1.0191   24.498   1.0199   14.710   25.077   65.430   1.3621   62.918   24.390 2.511803 24.42761 
1 1 1    6   -2   12 o  271.281   4.4254  421.340   13.740  421.377   13.907  419.818   88.676  271.292   4.4793  266.267   29.601 5.024109 29.93766 
1 1 1    6   -2   13 o  412.715   8.6229  976.795   40.729  976.795   40.729   0.0000   0.0000  412.715   8.6229  ?   ?  0.000000 8.622950 
1 1 1    6   -2   14 o  138.308   0.8166  109.464   1.2925  109.459   1.2932  115.032   40.311  138.304   0.8170  138.082   26.472 0.2225494 26.48462 
1 1 1    6   -2   15 o  155.478   0.8044  138.329   1.4313  138.347   1.4322  123.579   40.856  155.488   0.8048  143.256   25.872 12.23152 25.88409 
1 1 1    6   -2   16 o  285.131   3.5883  465.447   11.709  442.070   15.979  492.556   17.208  277.812   5.0258  293.241   5.1274 -15.42899 7.179782 
1 1 1    6   -2   17 o  131.781   0.7595   99.376   1.1454   98.751   1.4421  100.444   1.8854  131.365   0.9592  132.484   1.2435 -1.119522 1.570462 
1 1 1    6   -2   18 o  252.876   2.8668  366.080   8.2966  377.219   11.649  354.612   11.820  256.643   3.9659  248.824   4.1506 7.819046 5.740733 
1 1 1    6   -2   19 o   61.607   4.2861   21.852   3.0032   24.728   4.2141   18.884   4.2810   65.417   5.6854   56.967   6.6938 8.449303 8.782436 
1 1 1    6   -2   20 o  273.379   3.4562  428.157   10.813  433.254   15.692  423.549   14.922  274.827   4.9890  271.757   4.7979 3.070679 6.921728 
1 1 1    6   -2   21 o   87.369   2.1357   43.706   2.1355   52.356   9.6694   43.263   2.1895   94.735   9.0278   86.923   2.2010 7.811287 9.292192 
1 1 1    6   -2   22 o  100.943   2.1161   58.349   2.4446  131.244   16.384   56.690   2.4723  150.020   9.5929   99.495   2.1712 50.52571 9.835592 
1 1 1    6   -2   23 o  215.541   3.1233  266.351   7.7045   0.0000   0.0000  266.351   7.7045  ?   ?   215.541   3.1233 0.000000 3.123314 
1 1 1    6   -2   24 o  113.010   1.3578   73.112   1.7561   77.598   16.946   73.063   1.7656  113.489   13.299  112.973   1.3656 0.5163345 13.36927 
1 1 1    6   -2   25 o   73.552   31.044   26.070   44.798   26.070   44.798   0.0000   0.0000   73.552   31.044  ?   ?  0.000000 31.04446 
1 1 1    6   -1    0 o  664.499   14.729  2543.04  112.011  2557.40  443.744  2542.06  115.760  631.093   62.249  664.224   15.228 -33.13098 64.08495 
1 1 1    6   -1    1 o  316.225   4.5756  572.568   16.559  564.243   23.348  580.993   23.489  313.819   6.5010  318.447   6.4451 -4.627502 9.154369 
1 1 1    6   -1    2 o  512.044   7.6287  1502.85   44.705  1487.42   63.052  1518.44   63.395  508.975   10.824  514.264   10.771 -5.289368 15.27054 
1 1 1    6   -1    3 o  186.964   0.6181  200.027   1.3226  210.128   1.9177  190.863   1.8265  191.626   0.8744  182.630   0.8739 8.995422 1.236228 
1 1 1    6   -1    4 o  237.251   2.6869  322.158   7.2956  349.358   10.557  297.291   10.094  247.041   3.7339  227.887   3.8703 19.15463 5.377850 
1 1 1    6   -1    5 o  411.520   5.8678  969.911   27.635  998.640   39.308  941.832   38.861  417.392   8.2288  405.334   8.3772 12.05820 11.74270 
1 1 1    6   -1    6 o  113.882   0.8054   74.214   1.0497   76.521   1.4275   71.498   1.5490  115.638   1.0787  111.778   1.2109 3.859650 1.621657 
1 1 1    6   -1    7 o  412.475   5.6395  974.272   26.622  1004.39   37.874  944.860   37.428  418.655   7.9047  406.048   8.0541 12.60727 11.28507 
1 1 1    6   -1    8 o  342.556   4.8517  671.823   19.020  750.716   27.545  599.925   26.296  362.029   6.6483  323.611   7.1001 38.41733 9.726834 
1 1 1    6   -1    9 o  242.518   2.4723  336.601   6.8619  392.222   10.294  292.127   9.2052  261.774   3.4362  225.914   3.5603 35.86015 4.948056 
1 1 1    6   -1   10 o  230.707   1.9423  304.597   5.1282  333.395   7.4621  278.823   7.0594  241.357   2.7015  220.721   2.7947 20.63640 3.886926 
1 1 1    6   -1   11 o  514.588   7.5281  1517.22   44.335  1661.78   63.578  1380.39   61.856  538.239   10.321  490.473   11.020 47.76590 15.09836 
1 1 1    6   -1   12 o  224.362   1.8294  288.073   4.6974  293.453   6.1997  280.821   7.1979  226.440   2.3923  221.506   2.8393 4.933777 3.712832 
1 1 1    6   -1   13 o  449.220   6.9160  1156.29   35.556  1167.76   50.244  1144.79   50.324  451.147   9.7313  446.674   9.8444 4.472626 13.84228 
1 1 1    6   -1   14 o  354.243   7.1025  719.191   28.795  719.191   28.795   0.0000   0.0000  354.243   7.1025  ?   ?  0.000000 7.102548 
1 1 1    6   -1   15 o  413.368   5.7418  978.869   27.163  937.252   37.915  1022.76   38.936  404.253   8.1951  422.306   8.0560 -18.05350 11.49173 
1 1 1    6   -1   16 f  244.491   2.6275  342.143   7.3519  342.757   9.8231  341.361   11.085  244.686   3.5078  244.171   3.9670 0.5148010 5.295471 
1 1 1    6   -1   17 o  440.937   6.5824  1114.64   33.217  1117.40   46.843  1111.83   47.110  441.079   9.2797  439.965   9.3562 1.113953 13.17765 
1 1 1    6   -1   18 o  289.507   5.6730  480.410   18.796   0.0000   0.0000  480.410   18.796  ?   ?   289.507   5.6730 0.000000 5.673007 
1 1 1    6   -1   19 o  239.124   2.5311  327.342   6.9268  365.775   10.213  294.605   9.4260  252.720   3.5312  226.799   3.6315 25.92046 5.065292 
1 1 1    6   -1   20 o  290.641   3.7754  484.019   12.558  470.670   18.127  496.337   17.413  286.385   5.5308  294.143   5.1727 -7.757721 7.572735 
1 1 1    6   -1   21 o  174.729   1.7968  174.774   3.5929   79.962   8.3657  196.218   3.9786  117.756   6.2298  185.134   1.8778 -67.37858 6.506608 
1 1 1    6   -1   22 f   19.369   8.9328  -3.5741   4.6048   14.258   15.251  -5.3629   4.8303   52.696   19.322   18.535   8.7425 34.16101 21.20796 
1 1 1    6   -1   23 o  228.493   3.4159  299.453   8.9326  293.150   80.415  299.532   8.9882  200.232   36.434  228.520   3.4368 -28.28871 36.59578 
1 1 1    6   -1   24 o   84.388   20.137   46.188   19.177   45.688   19.296   86.543  173.315   83.848   20.320  108.052   51.378 -24.20348 55.25040 
1 1 1    6    0    0 o  493.120   10.797  1396.32   60.930   0.0000   0.0000  1396.32   60.930  ?   ?   493.120   10.797 0.000000 10.79650 
1 1 1    6    0    1 o   63.074   3.5306   22.844   2.5383   18.198   3.8639   26.372   3.3667   56.029   6.1256   67.728   4.3668 -11.69880 7.522792 
1 1 1    6    0    2 o  308.561   4.0815  545.083   14.413  542.970   20.353  547.208   20.413  307.888   5.7761  309.087   5.7708 -1.199585 8.164921 
1 1 1    6    0    3 o  425.645   6.2315  1037.87   30.356  1070.00   43.179  1006.47   42.684  431.953   8.7344  418.916   8.9031 13.03638 12.47222 
1 1 1    6    0    4 o   72.177   1.1814   29.811   0.9759   35.454   1.3417   23.474   1.4219   78.711   1.4895   64.045   1.9400 14.66534 2.445813 
1 1 1    6    0    5 o  403.148   5.7395  930.833   26.481  960.133   37.680  902.239   37.223  409.273   8.0446  396.729   8.1983 12.54410 11.48597 
1 1 1    6    0    6 o  163.773   0.6322  153.481   1.1849  208.845   1.9692  122.064   1.4834  191.040   0.9007  146.051   0.8875 44.98842 1.264467 
1 1 1    6    0    7 o   30.006   2.9677   5.2036   1.0058   3.3727   1.0781   17.491   2.7929   23.939   4.0815   55.093   4.4681 -31.15431 6.051636 
1 1 1    6    0    8 o  180.917   0.6265  187.296   1.2971  201.306   1.8307  173.171   1.8382  187.560   0.8529  173.960   0.9233 13.60005 1.256907 
1 1 1    6    0    9 o  209.937   1.6737  252.215   4.0213  298.004   6.3281  221.200   5.2080  228.192   2.4231  196.600   2.3147 31.59167 3.351011 
1 1 1    6    0   10 o  116.102   0.7593   77.135   1.0089   91.676   1.3417   58.209   1.5306  126.573   0.9262  100.857   1.3260 25.71582 1.617479 
1 1 1    6    0   11 o  629.017   10.084  2269.20   72.593  2346.34  103.006  2193.07  102.323  638.936   14.087  617.638   14.476 21.29749 20.19851 
1 1 1    6    0   12 o  135.530   0.6747  105.111   1.0466   99.989   1.3214  113.729   1.7142  132.187   0.8735  140.976   1.0625 -8.789368 1.375431 
1 1 1    6    0   13 o  207.309   1.3156  245.937   3.1213  244.971   3.8066  247.919   5.4528  206.899   1.6076  208.132   2.2892 -1.233536 2.797294 
1 1 1    6    0   14 o  579.604   9.0915  1927.17   60.306  1885.20   85.145  1969.42   85.427  572.510   12.995  585.214   12.755 -12.70386 18.20894 
1 1 1    6    0   15 o   54.599   3.6923   17.144   2.2936   17.144   2.2936   0.0000   0.0000   54.599   3.6923  ?   ?  0.000000 3.692253 
1 1 1    6    0   16 o  221.384   1.9079  280.492   4.8338  269.981   5.9340  301.224   8.3338  217.188   2.3874  229.392   3.1744 -12.20430 3.971952 
1 1 1    6    0   17 o  157.088   0.8248  141.211   1.4828  147.364   1.7112  122.663   2.9711  160.473   0.9317  146.401   1.7733 14.07283 2.003132 
1 1 1    6    0   18 o  287.871   3.5804  474.516   11.796  472.951   16.445  476.175   16.929  287.306   5.0013  288.274   5.1313 -0.9678345 7.165439 
1 1 1    6    0   19 f  132.342   2.7104  100.271   4.1051  100.271   4.1051   0.0000   0.0000  132.342   2.7104  ?   ?  0.000000 2.710350 
1 1 1    6    0   20 o   62.934   5.1116   22.868   3.6498   35.115   7.1652   18.577   4.2413   77.674   8.1835   56.469   6.6930 21.20414 10.57197 
1 1 1    6    0   21 o   78.228   5.2788   35.302   4.6984   23.565   45.971   35.425   4.7231   78.616   32.158   78.363   5.2976 0.2529984 32.59138 
1 1 1    6    0   22 o  126.536   10.586   93.958   15.189   93.780   15.303  105.702  124.475  126.388   10.680  119.364   51.111 7.024239 52.21463 
1 1 1    6    0   23 o   70.134   5.2979   28.468   4.2209   3.8330   23.590   29.283   4.2902   52.139   22.286   71.134   5.3081 -18.99501 22.90934 
1 1 1    6    0   24 o   74.266   2.7045   31.618   2.2987 -83.5636   21.732   32.921   2.3117  ?   ?    75.783   2.6653 0.000000 2.665326 
1 1 1    6    0   25 o  116.566   1.7183   77.820   2.2923  114.986   20.756   77.361   2.3064  137.644   13.344  116.221   1.7340 21.42278 13.45613 
1 1 1    6    1    0 o  532.666   8.1644  1626.78   49.771  1607.07   69.229  1647.87   71.606  528.932   11.436  535.558   11.683 -6.626953 16.34858 
1 1 1    6    1    1 o  142.376   1.0443  115.999   1.7016   0.0000   0.0000  115.999   1.7016  ?   ?   142.376   1.0443 0.000000 1.044282 
1 1 1    6    1    2 o  538.774   8.3961  1664.50   51.771  1655.28   73.158  1673.75   73.271  536.715   11.910  539.711   11.862 -2.995422 16.80985 
1 1 1    6    1    3 o  524.269   8.1295  1575.82   48.777  1551.86   68.754  1600.09   69.210  519.763   11.558  527.795   11.458 -8.031799 16.27511 
1 1 1    6    1    4 o  144.354   0.7374  119.243   1.2183  131.948   1.6260  102.979   1.8396  151.849   0.9356  134.148   1.1983 17.70172 1.520264 
1 1 1    6    1    5 o  320.639   4.1556  588.570   15.249  681.614   22.448  508.834   20.781  344.985   5.6856  298.052   6.0921 46.93326 8.333026 
1 1 1    6    1    6 o  490.343   7.8395  1377.96   43.993  1315.82   61.729  1442.10   62.715  478.767   11.266  501.262   10.932 -22.49524 15.69813 
1 1 1    6    1    7 o  507.789   7.7978  1477.59   45.316  1291.98   63.419  1671.23   64.776  474.406   11.681  539.727   10.487 -65.32074 15.69750 
1 1 1    6    1    8 o  376.170   5.1128  810.190   22.011  899.538   31.774  727.748   30.521  396.269   7.0061  356.400   7.4828 39.86899 10.25074 
1 1 1    6    1    9 o  386.072   5.0601  853.378   22.358  829.920   31.335  877.706   31.910  380.623   7.1933  391.431   7.1232 -10.80862 10.12346 
1 1 1    6    1   10 o  603.783   9.4348  2090.02   65.195  2242.22   93.332  1944.98   91.107  624.843   13.052  581.851   13.682 42.99194 18.90856 
1 1 1    6    1   11 f  118.962   0.7240   80.982   0.9857   89.297   1.3178   70.426   1.4849  124.919   0.9218  110.937   1.1696 13.98238 1.489174 
1 1 1    6    1   12 o  456.556   6.7701  1194.08   35.374  1202.48   49.986  1185.65   50.068  457.913   9.5382  454.688   9.6217 3.225311 13.54822 
1 1 1    6    1   13 o  442.367   6.2410  1120.96   31.596  1122.14   44.640  1119.78   44.727  442.367   8.8174  441.900   8.8441 0.4675598 12.48858 
1 1 1    6    1   14 o  518.724   11.516  1545.92   68.367   0.0000   0.0000  1545.92   68.367  ?   ?   518.724   11.516 0.000000 11.51625 
1 1 1    6    1   15 o  350.771   4.7198  704.600   18.947  715.047   26.646  693.914   26.947  353.236   6.5912  347.963   6.7668 5.272888 9.446354 
1 1 1    6    1   16 o   75.912   1.4820   32.978   1.2875   32.978   1.2875   0.0000   0.0000   75.912   1.4820  ?   ?  0.000000 1.482000 
1 1 1    6    1   17 o  278.639   3.4394  444.505   10.968  440.204   15.168  449.218   15.879  277.222   4.7807  280.035   4.9546 -2.813507 6.885034 
1 1 1    6    1   18 o  361.723   5.1444  749.749   21.297  739.263   29.933  760.499   30.307  358.936   7.2867  364.057   7.2740 -5.120758 10.29599 
1 1 1    6    1   19 o   78.499   3.5749   35.292   3.2116   77.600   51.990   35.130   3.2178  111.862   35.863   78.319   3.5900 33.54307 36.04213 
1 1 1    6    1   20 o  201.862   4.1386  233.546   9.5611  232.936   9.6198  283.101   86.706  201.595   4.1695  206.711   38.053 -5.115936 38.28077 
1 1 1    6    1   21 o  240.498   5.2262  332.157   14.385  332.157   14.385   0.0000   0.0000  240.498   5.2262  ?   ?  0.000000 5.226241 
1 1 1    6    1   22 o  107.458   2.0714   66.125   2.5475   69.211   14.453   66.026   2.5880  108.060   11.883  107.376   2.1060 0.6843262 12.06840 
1 1 1    6    1   23 o  117.979   1.8854   79.709   2.5457   76.658   19.868   79.760   2.5668  111.761   15.989  118.016   1.9004 -6.254219 16.10164 
1 1 1    6    1   24 o   65.734   5.3550   25.069   3.9935   56.188   21.844   23.993   4.0619   92.406   21.117   64.260   5.5786 28.14605 21.84167 
1 1 1    6    1   25 o   23.532   10.650  -3.0486   6.1535 -31.6983   21.279  -0.4341   6.4281   34.686   16.867   26.535   11.490 8.151772 20.40864 
1 1 1    6    2    0 o  268.226   3.2298  411.813   9.9145  390.410   13.773  434.828   14.283  261.122   4.6090  275.579   4.5287 -14.45737 6.461523 
1 1 1    6    2    1 f  412.051   8.5307  973.628   40.228  997.957  183.396  972.398   41.233  406.560   39.931  411.768   8.7497 -5.207886 40.87806 
1 1 1    6    2    2 o  271.724   4.6121  422.759   14.342   0.0000   0.0000  422.759   14.342  ?   ?   271.724   4.6121 0.000000 4.612057 
1 1 1    6    2    3 o  155.686   0.6803  138.699   1.2122  150.830   1.7788  128.180   1.6563  162.351   0.9574  149.665   0.9670 12.68579 1.360754 
1 1 1    6    2    4 o  454.843   6.8108  1185.36   35.453  1344.38   51.397  1041.01   48.968  484.127   9.2763  425.927   10.046 58.19922 13.67362 
1 1 1    6    2    5 f  324.005   6.4802  601.383   24.029  601.383   24.029   0.0000   0.0000  324.005   6.4802  ?   ?  0.000000 6.480216 
1 1 1    6    2    6 o  185.936   0.6857  197.835   1.4591  200.901   1.7119  189.689   2.7901  187.372   0.7983  182.065   1.3390 5.306259 1.558950 
1 1 1    6    2    7 o  295.134   3.5838  498.581   12.105  505.404   17.070  491.680   17.168  297.103   5.0204  293.038   5.1192 4.065308 7.170140 
1 1 1    6    2    8 f  187.718   0.7286  201.644   1.5653  202.590   1.7794  198.408   3.2918  188.158   0.8263  186.202   1.5447 1.956009 1.751851 
1 1 1    6    2    9 o  271.556   3.0956  422.061   9.6207  461.000   13.837  385.617   13.386  283.780   4.2604  259.537   4.5067 24.24292 6.201717 
1 1 1    6    2   10 o  308.164   3.8702  543.588   13.649  560.229   19.345  527.090   19.262  312.798   5.4039  303.401   5.5473 9.397583 7.744304 
1 1 1    6    2   11 o  377.760   5.1988  817.069   22.476  837.351   31.871  797.001   31.701  382.311   7.2841  372.977   7.4268 9.333679 10.40265 
1 1 1    6    2   12 o  297.792   4.0899  507.654   13.939  527.433   19.687  487.772   19.737  303.482   5.6683  291.839   5.9095 11.64307 8.188490 
1 1 1    6    2   13 o  171.771   0.6284  168.839   1.2353  178.114   1.6094  155.538   1.9273  176.426   0.7971  164.865   1.0215 11.56062 1.295681 
1 1 1    6    2   14 o  217.875   3.0287  271.709   7.5521   0.0000   0.0000  271.709   7.5521  ?   ?   217.875   3.0287 0.000000 3.028725 
1 1 1    6    2   15 o  163.321   0.7533  152.637   1.4080  152.935   1.6246  151.738   2.8222  163.480   0.8683  162.834   1.5144 0.6454468 1.745718 
1 1 1    6    2   16 o  192.445   1.4003  211.941   3.0841  217.053   3.9063  203.479   5.0254  194.748   1.7527  188.552   2.3288 6.196533 2.914671 
1 1 1    6    2   17 o  251.825   33.805  387.025   94.965  387.025   94.965   0.0000   0.0000  251.825   33.805  ?   ?  0.000000 33.80455 
1 1 1    6    2   18 o  483.329   10.401  1344.51   57.535  1342.27   59.138  1384.14  248.813  482.845   10.702  462.913   47.646 19.93201 48.83274 
1 1 1    6    2   19 o  111.794   1.8064   71.532   2.3112   52.050   3.8111   82.865   2.9066   95.332   3.4931  120.319   2.1108 -24.98649 4.081337 
1 1 1    6    2   20 o  202.202   2.1173  234.060   4.8996  263.923   8.3426  218.337   6.0537  214.640   3.3962  195.265   2.7089 19.37520 4.344231 
1 1 1    6    2   21 o  268.385   5.6153  413.957   17.248  413.957   17.248   0.0000   0.0000  268.385   5.6153  ?   ?  0.000000 5.615336 
1 1 1    6    2   22 o   76.606   3.7460   33.667   3.2842   65.801   13.621   31.684   3.3840  105.399   11.477   74.195   4.0001 31.20359 12.15457 
1 1 1    6    2   23 o  135.044   2.4267  104.497   3.7505   45.989   20.563  106.510   3.8145   83.836   21.368  136.337   2.4447 -52.50108 21.50776 
1 1 1    6    2   24 o  152.252   2.0049  132.792   3.4934  -6.3852   24.135  135.770   3.5306   46.881   21.165  153.950   2.0038 -107.0697 21.25962 
1 1 1    6    2   25 o  143.592   2.3512  118.203   3.8638   0.0000   0.0000  118.203   3.8638  ?   ?   143.592   2.3512 0.000000 2.351174 
1 1 1    6    3    0 o  317.892   6.3019  578.901   22.927  576.105   23.309  662.025  127.101  317.117   6.4227  333.371   33.780 -16.25412 34.38531 
1 1 1    6    3    1 f  594.337   11.958  2029.47   81.339  1708.84  311.070  2053.00   84.271  524.433   52.535  597.699   12.320 -73.26587 53.96024 
1 1 1    6    3    2 f  237.170   3.5810  321.992   9.7199  351.679   78.063  321.525   9.7961  243.571   28.545  236.997   3.6117 6.574265 28.77297 
1 1 1    6    3    3 o  142.437   0.6994  116.096   1.1402  112.883   1.5778  119.607   1.6494  140.451   0.9816  144.574   0.9969 -4.122955 1.399040 
1 1 1    6    3    4 f  392.039   5.7680  880.273   25.879  957.888   36.835  804.619   36.367  408.800   7.8733  374.619   8.4823 34.18042 11.57321 
1 1 1    6    3    5 f  273.728   3.3226  428.873   10.409  430.039   14.637  427.681   14.804  274.062   4.6667  273.307   4.7331 0.7546692 6.646814 
1 1 1    6    3    6 o  488.063   7.6742  1365.05   42.866  1446.86   61.016  1285.32   60.234  502.144   10.617  473.220   11.122 28.92480 15.37610 
1 1 1    6    3    7 o  578.937   8.2841  1920.97   54.888  1883.00   77.298  1959.59   77.952  572.720   11.793  584.272   11.658 -11.55249 16.58257 
1 1 1    6    3    8 o   33.285   6.4481   6.5630   2.3676   13.433   3.0313  -4.1843   3.7914   48.108   5.6110   16.542   7.7850 31.56677 9.596334 
1 1 1    6    3    9 o  352.043   4.8441  709.541   19.517  717.912   27.552  701.109   27.650  354.028   6.8001  349.855   6.9058 4.172974 9.691810 
1 1 1    6    3   10 o  210.562   1.3878  253.716   3.3443  250.523   4.2112  259.168   5.5029  209.230   1.7586  212.805   2.2595 -3.574951 2.863254 
1 1 1    6    3   11 o  147.663   0.7225  124.772   1.2209  135.760   1.5983  109.377   1.8918  154.027   0.9067  138.253   1.1957 15.77487 1.500572 
1 1 1    6    3   12 o  131.774   0.7201   99.364   1.0860  100.407   1.3892   97.725   1.7417  132.463   0.9163  130.681   1.1646 1.782104 1.481873 
1 1 1    6    3   13 o  275.534   3.2568  434.559   10.270  443.785   14.307  424.753   14.750  278.407   4.4904  272.363   4.7320 6.043823 6.523424 
1 1 1    6    3   14 o  399.334   8.2555  914.484   37.729  936.162  177.311  913.456   38.614  392.936   39.986  399.088   8.4542 -6.152496 40.87004 
1 1 1    6    3   15 o  301.724   4.1693  521.261   14.397  540.791   20.135  500.830   20.594  307.240   5.7262  295.648   6.0864 11.59183 8.356636 
1 1 1    6    3   16 o  373.905   7.0082  801.581   29.989  806.065   30.695  707.367  140.711  374.934   7.1533  340.871   36.645 34.06329 37.33659 
1 1 1    6    3   17 o  149.549   0.9060  127.983   1.5506  137.825   1.8622  105.732   2.8000  155.192   1.0485  135.921   1.8000 19.27049 2.083131 
1 1 1    6    3   18 o  290.207   4.7194  482.535   15.675  482.535   15.675   0.0000   0.0000  290.207   4.7194  ?   ?  0.000000 4.719409 
1 1 1    6    3   19 o  367.590   5.3054  774.806   22.319  779.912   31.553  769.693   31.576  368.422   7.4834  365.990   7.5385 2.432617 10.62217 
1 1 1    6    3   20 o   26.009   9.7730   2.8877   3.9457   26.697   7.8392  -5.1906   4.5663   67.135   10.551   17.978   8.4861 49.15683 13.54022 
1 1 1    6    3   21 o   77.189   4.5136   34.312   3.9699   15.151   10.480   37.522   4.2896   50.742   16.084   80.714   4.6636 -29.97205 16.74681 
1 1 1    6    3   22 o   14.427   7.2256 -14.2692   5.0733   13.887   14.598 -18.1368   5.4105   51.584   18.906   13.921   7.0349 37.66288 20.17230 
1 1 1    6    3   23 o  163.920   2.5281  153.996   4.7427   19.333   21.222  161.075   4.8658   59.839   22.626  167.644   2.5361 -107.8058 22.76725 
1 1 1    6    3   24 o   78.228   5.7912   35.550   5.1479   18.101   52.022   35.723   5.1733   72.590   32.028   78.415   5.8059 -5.824982 32.54977 
1 1 1    6    3   25 o   46.958   21.973 -16.3542   29.470 -15.0641   29.748 -84.3669  215.987   47.603   22.209   84.274   42.789 -36.67149 48.20910 
1 1 1    6    4    0 o  290.109   5.7764  482.024   19.178  477.941   19.431  635.979  119.311  288.873   5.8775  327.511   32.250 -38.63730 32.78099 
1 1 1    6    4    1 f  165.228   0.8727  156.223   1.6502  156.165   1.6509  228.975   58.483  165.197   0.8732  196.489   26.698 -31.29141 26.71270 
1 1 1    6    4    2 o  315.111   4.1175  568.448   14.849  543.512   20.744  594.650   21.264  308.049   5.8841  322.221   5.7663 -14.17209 8.238531 
1 1 1    6    4    3 o  567.464   10.965  1848.53   71.214  1457.84  272.760  1877.11   73.773  487.091   49.623  571.782   11.274 -84.69144 50.88720 
1 1 1    6    4    4 o  135.900   1.0238  105.687   1.5924   82.829   41.898  105.720   1.5935  116.802   30.875  135.922   1.0244 -19.11945 30.89198 
1 1 1    6    4    5 f  213.900   1.7444  261.831   4.2702  266.422   5.8532  256.607   6.2437  215.760   2.3704  211.745   2.5765 4.014587 3.501043 
1 1 1    6    4    6 o  285.511   4.7731  466.712   15.596   0.0000   0.0000  466.712   15.596  ?   ?   285.511   4.7731 0.000000 4.773084 
1 1 1    6    4    7 o  333.184   4.7061  635.556   17.945  612.532   25.048  659.833   25.721  327.009   6.6930  339.404   6.6218 -12.39502 9.415119 
1 1 1    6    4    8 f  281.091   3.2662  452.235   10.507  437.382   14.502  468.650   15.245  276.406   4.5843  286.113   4.6557 -9.707123 6.533840 
1 1 1    6    4    9 o  337.449   4.2625  651.856   16.462  683.076   23.529  621.922   23.039  345.371   5.9528  329.542   6.1088 15.82910 8.529506 
1 1 1    6    4   10 o  446.435   9.3369  1142.63   47.705  1138.51  211.592  1142.85   48.965  435.553   43.010  446.456   9.5832 -10.90271 44.06473 
1 1 1    6    4   11 o  401.528   8.4331  924.069   38.753  984.308  182.938  921.238   39.652  405.686   39.919  400.896   8.6425 4.790314 40.84359 
1 1 1    6    4   12 o  673.857   10.746  2606.05   82.875  2492.17  114.404  2731.79  120.219  658.006   15.192  688.898   15.248 -30.89264 21.52447 
1 1 1    6    4   13 o  560.885   12.080  1807.84   77.540  1809.28   80.037  1785.80  312.887  561.031   12.465  536.304   51.615 24.72791 53.09889 
1 1 1    6    4   14 o  566.725   12.403  1847.20   80.446  1844.61   82.992  1887.52  327.306  566.233   12.807  547.757   52.869 18.47577 54.39769 
1 1 1    6    4   15 o  273.185   3.2353  427.220   10.115  424.706   13.944  430.012   14.696  272.332   4.4739  274.018   4.6861 -1.685852 6.478868 
1 1 1    6    4   16 o   59.183   4.6468   20.185   3.1221   37.759   4.0268  -6.3011   4.9435   81.082   4.3554   18.258   8.6804 62.82384 9.711813 
1 1 1    6    4   17 o  346.739   4.3618  688.625   17.309  694.585   24.413  682.600   24.544  348.077   6.1284  345.052   6.2154 3.025269 8.728601 
1 1 1    6    4   18 o  402.049   5.8660  926.887   26.991  928.446   38.123  925.320   38.220  401.972   8.2869  401.288   8.3221 0.6843872 11.74435 
1 1 1    6    4   19 o  275.579   5.3313  435.559   16.814  435.559   16.814   0.0000   0.0000  275.579   5.3313  ?   ?  0.000000 5.331280 
1 1 1    6    4   20 o   20.796   9.1073  -0.9572   4.1359   8.1144   7.8366  -4.4596   4.8693   39.576   13.933   19.386   9.0250 20.19004 16.60030 
1 1 1    6    4   21 o  226.830   5.4898  295.840   14.251  295.840   14.251   0.0000   0.0000  226.830   5.4898  ?   ?  0.000000 5.489757 
1 1 1    6    4   22 o  307.452   5.5646  544.464   19.580  480.983  110.671  546.515   19.894  250.249   39.988  308.002   5.6437 -57.75220 40.38475 
1 1 1    6    4   23 o  112.165   5.1166   72.491   6.5680   23.895   20.738   77.909   6.9245   62.923   22.610  116.268   5.2039 -53.34460 23.20082 
1 1 1    6    4   24 o   99.903   3.4943   57.334   3.9952  163.511   26.248   54.816   4.0423  163.383   14.178   97.671   3.6163 65.71241 14.63204 
1 1 1    6    4   25 o  136.674   2.7880  107.216   4.3609 -14.5769   26.971  110.486   4.4191   45.051   21.062  138.743   2.7830 -93.69173 21.24496 
1 1 1    6    5    0 o  200.012   2.2653  228.946   5.1853  228.946   5.1853   0.0000   0.0000  200.012   2.2653  ?   ?  0.000000 2.265294 
1 1 1    6    5    1 o  207.455   2.1026  246.300   4.9921   0.0000   0.0000  246.300   4.9921  ?   ?   207.455   2.1026 0.000000 2.102633 
1 1 1    6    5    2 o  432.701   9.1526  1073.62   45.324  1070.82   46.473  1128.18  205.127  432.112   9.3973  432.896   41.929 -0.7841187 42.96952 
1 1 1    6    5    3 o   83.292   1.1735   39.700   1.1186   39.666   1.1191   73.016   35.316   83.257   1.1745  109.821   28.011 -26.56413 28.03519 
1 1 1    6    5    4 o  229.088   2.4089  300.355   6.3156  319.780   8.9427  281.026   8.9205  236.365   3.3059  221.577   3.5178 14.78879 4.827375 
1 1 1    6    5    5 o  315.661   4.2150  570.417   15.227  573.831   21.465  566.958   21.604  316.539   5.9253  314.634   5.9997 1.904449 8.432374 
1 1 1    6    5    6 o  322.559   4.3755  595.628   16.152  580.306   22.566  611.726   23.130  318.313   6.1944  326.817   6.1840 -8.504059 8.752826 
1 1 1    6    5    7 o  502.242   7.4036  1445.17   42.555  1458.34   60.165  1431.97   60.199  504.227   10.426  499.637   10.528 4.590637 14.81677 
1 1 1    6    5    8 o  514.204   7.6448  1514.91   44.988  1512.50   63.622  1517.31   63.624  513.471   10.827  514.288   10.810 -0.8170166 15.29928 
1 1 1    6    5    9 o  291.525   4.6880  486.546   15.641  488.764   15.878  414.005   90.798  292.187   4.7483  264.701   30.532 27.48584 30.89942 
1 1 1    6    5   10 o  237.610   3.7096  323.168   10.088  322.501   10.172  363.096   78.670  237.364   3.7443  248.214   28.194 -10.85010 28.44160 
1 1 1    6    5   11 f  486.109   9.9219  1355.36   55.198  1361.68   56.891  1253.90  228.007  487.208   10.203  455.743   44.274 31.46552 45.43416 
1 1 1    6    5   12 o  432.910   6.1548  1073.51   30.493  1062.70   42.920  1084.53   43.332  430.504   8.7113  434.904   8.7059 -4.399231 12.31582 
1 1 1    6    5   13 o  428.131   6.4124  1050.20   31.419  1078.29   44.619  1022.57   44.250  433.554   8.9926  422.184   9.1583 11.37073 12.83515 
1 1 1    6    5   14 o  385.908   5.4926  853.084   24.258  837.723   34.023  868.968   34.597  382.215   7.7780  389.279   7.7656 -7.063812 10.99098 
1 1 1    6    5   15 o  373.290   5.5387  798.331   23.662  762.463   33.026  836.164   33.918  364.579   7.9154  381.811   7.7623 -17.23203 11.08629 
1 1 1    6    5   16 o  247.815   2.9304  351.553   8.3110  342.673   11.399  361.632   12.144  244.621   4.0715  251.290   4.2226 -6.668625 5.865831 
1 1 1    6    5   17 o  413.790   6.0836  981.707   28.810  1005.66   40.827  957.946   40.660  418.412   8.5260  408.333   8.7008 10.07965 12.18180 
1 1 1    6    5   18 o  197.889   2.1386  224.153   4.8434  210.273   6.6693  239.642   7.0455  191.635   3.0409  204.582   3.0092 -12.94698 4.278122 
1 1 1    6    5   19 o  381.060   5.3663  833.052   23.403  842.730   33.258  823.560   32.937  382.775   7.5920  378.393   7.6057 4.381927 10.74641 
1 1 1    6    5   20 o  150.198   36.371  155.545   61.854  155.545   61.854   0.0000   0.0000  150.198   36.371  ?   ?  0.000000 36.37074 
1 1 1    6    5   21 o  176.204   2.4580  177.856   4.9568  145.824   10.692  186.626   5.5944  159.149   5.8700  180.476   2.7086 -21.32704 6.464800 
1 1 1    6    5   22 o   24.290   12.170 -39.4321   14.457 -40.3824   14.532   51.470  142.133   24.188   12.131  101.555   47.755 -77.36709 49.27126 
1 1 1    6    5   23 o   44.323   11.660   12.103   5.9939 -19.9871   19.324   15.519   6.3049   36.133   17.174   50.235   11.247 -14.10132 20.52868 
1 1 1    6    5   24 o  123.958   3.4049   88.284   4.8303   8.9765   22.956   91.958   4.9409   52.588   22.211  126.510   3.4126 -73.92166 22.47164 
1 1 1    6    5   25 o  116.517   3.9748   78.218   5.3003   46.203   27.418   79.461   5.4022   77.517   26.106  117.430   4.0197 -39.91217 26.41371 
1 1 1    6    6    0 o  129.500   0.7938   95.965   1.1765   92.894   1.5972   99.608   1.7395  127.410   1.0954  131.934   1.1520 -4.523582 1.589660 
1 1 1    6    6    1 o  334.304   4.4808  639.811   17.143  568.636   23.667  718.380   24.866  315.078   6.5634  354.165   6.1348 -39.08655 8.984060 
1 1 1    6    6    2 o  265.485   2.9339  403.400   8.9141  390.743   12.309  417.361   12.927  261.262   4.1166  270.013   4.1832 -8.750519 5.869056 
1 1 1    6    6    3 o  319.599   4.2414  584.734   15.514  563.784   21.609  607.016   22.286  313.756   6.0179  325.565   5.9813 -11.80902 8.484751 
1 1 1    6    6    4 o   73.684   2.1062   31.071   1.7761   33.937   2.2118   25.868   2.9803   77.005   2.5097   67.111   3.8971 9.894600 4.635271 
1 1 1    6    6    5 o  643.092   9.9862  2371.82   73.497  2297.38  103.627  2447.18  104.256  632.175   14.323  652.535   13.961 -20.35950 20.00120 
1 1 1    6    6    6 o   51.787   4.0388   15.445   2.3747   19.376   3.0455   9.3470   3.7931   57.992   4.6272   39.619   8.6113 18.37258 9.775723 
1 1 1    6    6    7 o  164.057   0.7166  154.014   1.3455  141.840   1.6391  179.166   2.3560  157.439   0.9097  176.945   1.1634 -19.50620 1.476860 
1 1 1    6    6    8 o  517.767   7.4537  1535.86   44.168  1515.56   63.186  1555.26   61.764  514.007   10.741  520.739   10.364 -6.732422 14.92581 
1 1 1    6    6    9 o  379.607   5.3057  825.095   23.050  863.009   32.826  788.219   32.374  388.119   7.3903  370.906   7.6267 17.21289 10.61991 
1 1 1    6    6   10 o  340.340   4.1351  663.077   16.106  655.316   22.532  671.186   23.031  338.276   5.8201  342.345   5.8784 -4.069000 8.272209 
1 1 1    6    6   11 o  648.530   10.177  2413.09   75.533  2253.03  105.764  2579.71  107.907  625.742   14.769  669.741   14.078 -43.99957 20.40368 
1 1 1    6    6   12 o  213.741   1.9294  261.451   4.7196  238.605   5.7078  310.836   8.3919  204.182   2.4426  233.034   3.1466 -28.85194 3.983404 
1 1 1    6    6   13 o  252.399   2.9585  364.644   8.5459  342.072   11.452  393.007   12.837  244.430   4.0939  261.990   4.2815 -17.55997 5.923771 
1 1 1    6    6   14 o  138.956   0.7707  110.492   1.2257  131.763   1.6103   81.199   1.8897  151.742   0.9273  119.118   1.3862 32.62466 1.667728 
1 1 1    6    6   15 o  296.215   3.9887  502.428   13.522  527.979   19.126  476.896   19.119  303.561   5.5053  288.483   5.7909 15.07831 7.990219 
1 1 1    6    6   16 o  154.999   0.8834  137.481   1.5671  149.308   1.9060  112.809   2.7529  161.527   1.0311  140.396   1.7133 21.13113 1.999608 
1 1 1    6    6   17 o  294.737   3.9132  497.536   13.200  466.217   18.222  532.115   19.147  285.178   5.5832  304.675   5.4912 -19.49759 7.831051 
1 1 1    6    6   18 o  331.807   4.5490  630.964   17.274  660.938   24.640  601.995   24.224  339.351   6.3445  323.836   6.5361 15.51462 9.108966 
1 1 1    6    6   19 f  237.740   4.0546  323.972   11.032  353.010   91.561  323.544   11.113  232.041   35.616  237.580   4.0871 -5.538895 35.84990 
1 1 1    6    6   20 o  184.161   4.1253  194.556   8.6947  195.048   8.7401  147.505   85.397  184.392   4.1417  137.382   46.074 47.01070 46.25936 
1 1 1    6    6   21 o  174.809   5.9792  176.120   11.962  176.120   11.962   0.0000   0.0000  174.809   5.9792  ?   ?  0.000000 5.979186 
1 1 1    6    6   22 o  109.384   4.2676   68.792   5.3424   10.928   13.911   78.803   5.7861   47.701   18.251  117.065   4.3188 -69.36478 18.75460 
1 1 1    6    6   23 o  258.820   4.6972  386.031   13.913   0.0000   0.0000  386.031   13.913  ?   ?   258.820   4.6972 0.000000 4.697172 
1 1 1    6    6   24 o   64.860   6.5748   24.716   4.8130   6.9121   23.945   25.466   4.9133   51.641   22.269   65.838   6.6100 -14.19631 23.22958 
1 1 1    6    7    0 o  586.402   8.5446  1970.73   57.343  1778.72   80.787  2165.70   81.408  556.591   12.683  614.331   11.579 -57.74048 17.17322 
1 1 1    6    7    1 o  486.741   6.9347  1357.09   38.630  1365.31   54.672  1348.91   54.590  487.964   9.7899  485.019   9.8347 2.944458 13.87673 
1 1 1    6    7    2 o  179.290   0.7951  183.943   1.6315  176.817   1.8330  211.117   3.5792  175.782   0.9111  192.072   1.6282 -16.29070 1.865833 
1 1 1    6    7    3 o  325.194   3.9900  605.344   14.849  620.614   20.982  590.022   21.018  329.216   5.5690  320.994   5.7214 8.222565 7.984246 
1 1 1    6    7    4 o  296.770   3.8197  504.131   12.973  489.413   18.038  519.902   18.672  292.361   5.3911  301.329   5.4145 -8.968262 7.640728 
1 1 1    6    7    5 o  296.946   3.6753  504.716   12.490  500.956   17.526  508.597   17.805  295.796   5.1771  298.042   5.2199 -2.245972 7.351852 
1 1 1    6    7    6 o  136.061   0.7728  105.935   1.2033   97.033   1.5621  118.926   1.8870  130.218   1.0482  144.161   1.1438 -13.94365 1.551416 
1 1 1    6    7    7 o  161.716   0.6994  149.651   1.2945  129.937   1.6380  182.450   2.1127  150.688   0.9498  178.559   1.0339 -27.87187 1.403918 
1 1 1    6    7    8 o  180.047   1.2124  185.504   2.4982  200.163   3.4332  169.007   3.6420  187.023   1.6040  171.851   1.8518 15.17235 2.449892 
1 1 1    6    7    9 o  107.513   1.0991   66.145   1.3523   70.089   1.4793   46.083   3.3364  110.671   1.1679   89.730   3.2490 20.94128 3.452541 
1 1 1    6    7   10 o  254.699   2.9574  371.293   8.6204  340.790   11.393  412.141   13.184  243.989   4.0802  268.312   4.2935 -24.32323 5.923031 
1 1 1    6    7   11 o  345.117   4.5617  681.950   18.018  695.479   25.417  668.286   25.544  348.427   6.3741  341.538   6.5352 6.889587 9.128963 
1 1 1    6    7   12 o  316.665   4.1957  574.131   15.206  598.530   21.563  549.995   21.446  323.240   5.8288  309.845   6.0478 13.39554 8.399473 
1 1 1    6    7   13 o  207.723   1.8163  246.938   4.3178  248.604   5.5142  244.298   6.9421  208.415   2.3118  206.590   2.9362 1.825134 3.737082 
1 1 1    6    7   14 o  125.032   0.9992   89.460   1.4297   85.919   1.5231  115.706   4.1465  122.532   1.0861  142.179   2.5482 -19.64742 2.770071 
1 1 1    6    7   15 o   36.259   9.7277   7.8137   4.1204 -11.7377   5.2721   38.498   6.6047   16.051   7.9235   81.617   7.1428 -65.56654 10.66778 
1 1 1    6    7   16 f  314.205   4.0953  565.438   14.726  551.888   20.478  579.951   21.193  310.280   5.7669  318.065   5.8220 -7.785187 8.194670 
1 1 1    6    7   17 o  208.978   3.2223  250.072   7.7066  262.581   79.177  249.952   7.7433  203.851   35.211  208.927   3.2384 -5.076157 35.35982 
1 1 1    6    7   18 o  244.763   4.1178  343.314   11.535  343.054   11.623  360.265   93.900  244.667   4.1509  236.449   35.822 8.218857 36.06200 
1 1 1    6    7   19 o   46.732   8.6755   13.006   4.4690  -7.0454   8.1451   21.642   5.3455   25.236   11.723   60.776   7.8701 -35.53955 14.11973 
1 1 1    6    7   20 o   91.395   4.5429   47.968   4.7518  -1.3004   8.6649   69.157   5.6824   30.365   13.243  109.742   4.5244 -79.37736 13.99454 
1 1 1    6    7   21 o  196.536   5.4165  222.527   12.183  222.527   12.183   0.0000   0.0000  196.536   5.4165  ?   ?  0.000000 5.416492 
1 1 1    6    7   22 f  125.388   3.6562   90.321   5.2467   76.759   15.486   92.079   5.5765  112.805   12.189  126.575   3.8496 -13.76995 12.78227 
1 1 1    6    7   23 o  158.512   12.428  152.494   22.364  152.494   22.364   0.0000   0.0000  158.512   12.428  ?   ?  0.000000 12.42753 
1 1 1    6    7   24 o  150.842   2.4168  130.536   4.1721   63.499   29.598  131.895   4.2142   89.812   26.777  151.624   2.4286 -61.81100 26.88687 
1 1 1    6    8    0 o  241.428   2.4584  333.577   6.7927  336.277   9.4718  330.717   9.7468  242.390   3.4144  240.375   3.5430 2.014374 4.920513 
1 1 1    6    8    1 o  585.525   9.6546  1965.50   64.696  1906.51   91.143  2025.41   91.849  576.103   13.824  593.847   13.515 -17.74377 19.33234 
1 1 1    6    8    2 o  225.078   3.3429  289.957   8.6109   0.0000   0.0000  289.957   8.6109  ?   ?   225.078   3.3429 0.000000 3.342865 
1 1 1    6    8    3 o  225.787   2.2323  291.749   5.7682  294.781   7.7286  287.935   8.6667  226.948   2.9756  224.291   3.3763 2.656952 4.500433 
1 1 1    6    8    4 o  428.671   6.4584  1052.41   31.685  1052.34   44.756  1052.49   44.862  428.473   9.1271  428.502   9.1480 -0.2944946E-01 12.92240 
1 1 1    6    8    5 o  429.486   6.1433  1056.34   30.196  1047.34   42.566  1065.46   42.843  427.485   8.7005  431.169   8.6823 -3.684387 12.29150 
1 1 1    6    8    6 o  262.543   3.0629  394.507   9.2031  415.133   13.057  374.142   12.974  269.295   4.2365  255.649   4.4344 13.64517 6.132853 
1 1 1    6    8    7 o  258.695   2.6966  383.012   7.9837  407.152   11.308  359.017   11.274  266.704   3.7046  250.439   3.9334 16.26582 5.403327 
1 1 1    6    8    8 o  221.396   2.1952  280.515   5.5620  277.128   7.7050  284.200   8.0373  220.044   3.0596  222.833   3.1516 -2.788818 4.392474 
1 1 1    6    8    9 f  303.380   3.7579  526.856   13.047  514.370   18.132  540.261   18.789  299.713   5.2863  307.161   5.3448 -7.447968 7.517464 
1 1 1    6    8   10 o  201.478   1.5293  232.302   3.5263  223.858   4.2075  252.232   6.4643  197.780   1.8588  209.929   2.6906 -12.14951 3.270258 
1 1 1    6    8   11 o  423.114   6.1534  1025.63   29.797  1022.65   42.094  1028.61   42.185  422.253   8.7106  423.483   8.7041 -1.229645 12.31406 
1 1 1    6    8   12 o  171.650   0.8368  168.604   1.6438  176.930   1.9151  145.305   3.2036  175.837   0.9517  159.343   1.7568 16.49394 1.997977 
1 1 1    6    8   13 o  441.345   6.5766  1116.49   33.218  1046.46   46.282  1190.90   47.706  426.893   9.4732  455.455   9.1522 -28.56186 13.17210 
1 1 1    6    8   14 o  300.184   3.8547  515.972   13.243  487.824   18.146  548.045   19.370  291.786   5.4340  309.270   5.4725 -17.48364 7.712089 
1 1 1    6    8   15 o  153.319   2.4482  134.553   4.2958  110.580   66.647  134.653   4.3048  132.500   40.335  153.376   2.4524 -20.87624 40.40955 
1 1 1    6    8   16 o  156.166   1.3916  139.570   2.4872  139.475   2.4890  205.696   65.592  156.113   1.3931  181.491   32.786 -25.37798 32.81520 
1 1 1    6    8   17 o  230.696   2.4384  304.681   6.4379  313.319   9.1367  296.164   9.0727  233.893   3.4133  227.395   3.4862 6.497253 4.878993 
1 1 1    6    8   18 o   44.175   8.6569   11.637   4.2201 -14.3639   6.7806   28.077   5.3917   18.449   9.0840   69.545   6.8638 -51.09589 11.38559 
1 1 1    6    8   19 o  260.815   3.2906  389.869   9.8221  376.021   14.133  402.806   13.660  255.909   4.8256  264.924   4.5054 -9.015152 6.601896 
1 1 1    6    8   20 o  305.882   7.0264  540.762   24.597  540.762   24.597   0.0000   0.0000  305.882   7.0264  ?   ?  0.000000 7.026393 
1 1 1    6    8   21 o   74.554   6.6373   32.426   5.6040  -0.6785   11.680   42.325   6.3871   35.424   15.414   85.261   6.5970 -49.83775 16.76633 
1 1 1    6    8   22 o  127.944   3.1583   93.984   4.6246  131.004   16.574   90.858   4.8159  148.651   9.7970  125.773   3.3457 22.87843 10.35254 
1 1 1    6    8   23 o   80.796   5.1648   37.908   4.7507   75.274   67.161   37.720   4.7627   87.547   37.517   80.588   5.1915 6.958817 37.87410 
1 1 1    6    8   24 o   65.221   26.257   30.457   30.087   31.857   30.353 -48.3954  227.732   66.046   26.449   75.244   38.643 -9.197334 46.82761 
1 1 1    6    9    0 o  423.754   6.3048  1028.34   30.576  1001.66   42.992  1055.65   43.495  418.052   8.9859  429.179   8.8553 -11.12741 12.61597 
1 1 1    6    9    1 f  366.222   7.4598  768.309   31.266   0.0000   0.0000  768.309   31.266  ?   ?   366.222   7.4598 0.000000 7.459815 
1 1 1    6    9    2 o  248.064   2.6358  352.172   7.4830  348.009   10.172  357.080   11.047  246.579   3.6047  249.766   3.8646 -3.187988 5.284773 
1 1 1    6    9    3 o  167.201   0.7336  159.974   1.4039  154.549   1.8307  167.717   2.1872  164.341   0.9734  171.198   1.1163 -6.857117 1.481098 
1 1 1    6    9    4 o  262.175   2.9084  393.391   8.7265  378.785   11.891  410.441   12.847  257.241   4.0390  267.771   4.1922 -10.53018 5.821294 
1 1 1    6    9    5 f  443.401   6.1361  1125.91   31.138  1161.50   44.282  1091.10   43.794  450.183   8.5948  436.314   8.7703 13.86874 12.27958 
1 1 1    6    9    6 o  161.717   0.8334  149.653   1.5425  144.775   1.8481  160.853   2.8006  159.059   1.0152  167.656   1.4596 -8.597473 1.777945 
1 1 1    6    9    7 o  303.246   4.1298  526.416   14.333  546.348   20.359  506.830   20.181  308.877   5.7592  297.490   5.9275 11.38705 8.264632 
1 1 1    6    9    8 o  569.677   8.4975  1860.37   55.401  1858.53   78.218  1862.22   78.481  568.890   12.014  569.450   12.042 -0.5591431 17.01027 
1 1 1    6    9    9 o  255.446   3.2233  373.500   9.4233  351.613   12.734  399.991   14.010  247.816   4.4900  264.310   4.6315 -16.49419 6.450669 
1 1 1    6    9   10 o  177.361   0.9697  180.010   1.9683  192.568   2.2844  143.820   3.8780  183.442   1.0881  158.524   2.1376 24.91844 2.398561 
1 1 1    6    9   11 o  150.062   0.8439  128.860   1.4493  131.926   1.7706  122.634   2.5231  151.835   1.0189  146.388   1.5060 5.447357 1.818336 
1 1 1    6    9   12 o  148.508   1.2605  126.211   2.1423   80.169   56.453  126.277   2.1438  116.113   37.386  148.547   1.2610 -32.43418 37.40728 
1 1 1    6    9   13 o  292.911   3.8352  491.262   12.856  453.217   17.361  537.459   19.131  281.253   5.3936  306.274   5.4579 -25.02090 7.673327 
1 1 1    6    9   14 o  373.497   7.4028  800.409   31.643  801.461   32.347  777.003  152.573  373.720   7.5628  354.353   38.227 19.36700 38.96838 
1 1 1    6    9   15 f  168.969   1.3553  163.392   2.6209  159.388   2.8554  184.809   6.6042  166.884   1.4950  179.659   3.2120 -12.77464 3.542849 
1 1 1    6    9   16 o   59.886   6.7729   20.849   4.5603   11.360   6.3687   30.835   6.5331   43.715   12.243   72.816   7.9697 -29.10058 14.60820 
1 1 1    6    9   17 o  217.236   2.3538  270.180   5.8520  275.216   8.2383  265.051   8.3141  219.199   3.2840  215.107   3.3772 4.092102 4.710666 
1 1 1    6    9   18 o  147.588   2.1448  124.717   3.6228  110.600   5.3965  136.299   4.8880  138.923   3.3942  154.259   2.7687 -15.33597 4.380270 
1 1 1    6    9   19 o   63.319   6.9953   23.417   4.9846   40.310   8.7094   15.189   6.0785   82.783   9.3571   50.057   10.918 32.72621 14.37903 
1 1 1    6    9   20 o  249.080   5.5049  357.619   15.692  357.619   15.692   0.0000   0.0000  249.080   5.5049  ?   ?  0.000000 5.504947 
1 1 1    6    9   22 o   80.544   6.1093   37.855   5.5896   54.832   16.376   35.616   5.9467   92.500   16.052   77.950   6.7319 14.54971 17.40625 
1 1 1    6    9   23 o   98.588   23.792   72.198   26.537   74.196   26.742 -56.6286  214.771  100.081   23.711   76.967   39.387 23.11446 45.97385 
1 1 1    6   10    0 o  231.510   3.4790  306.772   9.2177   0.0000   0.0000  306.772   9.2177  ?   ?   231.510   3.4790 0.000000 3.478999 
1 1 1    6   10    1 o  131.082   0.9598   98.325   1.4398   98.973   1.6257   95.966   3.1010  131.513   1.0801  129.496   2.0924 2.017700 2.354726 
1 1 1    6   10    2 o  371.998   5.2236  792.305   22.239  790.483   31.369  794.146   31.532  371.466   7.3789  372.325   7.4000 -0.8585815 10.45025 
1 1 1    6   10    3 o  228.368   2.2287  298.459   5.8247  335.179   8.2464  261.899   8.2285  241.999   2.9775  213.910   3.3612 28.08896 4.490321 
1 1 1    6   10    4 o  176.402   0.8591  178.066   1.7343  184.423   1.9804  157.145   3.5927  179.523   0.9639  165.710   1.8944 13.81209 2.125519 
1 1 1    6   10    5 o  136.467   0.9409  106.569   1.4695  107.374   1.7223  104.416   2.8174  136.981   1.0986  135.077   1.8225 1.903381 2.128047 
1 1 1    6   10    6 o   64.521   3.3630   23.893   2.4747   29.212   2.8626   8.1611   4.9232   71.438   3.5013   37.363   10.863 34.07556 11.41343 
1 1 1    6   10    7 o  200.708   1.5629  230.528   3.5900  232.378   4.4045  226.866   6.1968  201.508   1.9099  199.095   2.7196 2.413956 3.323236 
1 1 1    6   10    8 o  144.268   0.9111  119.102   1.5043  117.296   1.6895  126.012   3.3045  143.170   1.0311  148.388   1.9458 -5.218369 2.202161 
1 1 1    6   10    9 o  341.651   6.2342  668.737   24.376  619.225  135.563  670.391   24.780  320.059   37.735  342.066   6.3298 -22.00760 38.26211 
1 1 1    6   10   10 o  625.457   13.643  2252.83   97.660  2198.28  387.979  2256.52  100.909  584.168   58.833  625.838   14.089 -41.66943 60.49677 
1 1 1    6   10   11 o  337.112   4.5449  650.818   17.535  689.032   24.774  612.455   24.822  346.747   6.2429  326.880   6.6352 19.86707 9.110361 
1 1 1    6   10   12 o  286.553   4.8468  470.341   15.895  471.578   16.114  425.863   96.636  286.926   4.9073  265.195   32.522 21.73090 32.88998 
1 1 1    6   10   13 o  109.149   1.6530   68.182   2.0649   64.654   2.2477   87.258   5.2269  106.286   1.8479  123.446   3.6998 -17.15929 4.135552 
1 1 1    6   10   14 o  242.128   2.8048  335.622   7.7723  332.108   10.598  339.711   11.433  240.811   3.8453  243.538   4.1022 -2.727097 5.622653 
1 1 1    6   10   15 o  320.506   4.3910  588.575   16.107  549.591   22.226  631.692   23.374  309.502   6.2747  331.832   6.1548 -22.32996 8.789371 
1 1 1    6   10   16 o  157.718   1.7355  142.377   3.1326  165.956   4.5522  121.169   4.3174  170.260   2.3362  145.475   2.5932 24.78467 3.490339 
1 1 1    6   10   17 o  155.379   1.5982  138.191   2.8420  136.553   4.1708  139.610   3.8830  154.428   2.3599  156.155   2.1728 -1.726807 3.207834 
1 1 1    6   10   18 o   62.569   6.5491   22.798   4.6202   18.520   7.5885   25.318   5.8241   55.176   12.328   65.729   7.9006 -10.55285 14.64223 
1 1 1    6   10   19 o  242.305   3.1384  336.694   8.7030  317.484   12.914  352.679   11.780  234.949   4.8026  247.788   4.1541 -12.83891 6.349912 
1 1 1    6   10   20 o   60.609   10.170   22.181   6.8045   4.6542   62.250   22.393   6.8455   72.700   33.275   60.902   10.181 11.79812 34.79799 
1 1 1    6   10   21 o  137.828   8.5439  111.956   13.411  112.304   13.467   70.672  146.628  138.032   8.5673   90.297   43.990 47.73510 44.81684 
1 1 1    6   10   22 o  184.200   2.7798  194.811   5.8600  127.044   17.463  203.411   6.2207  145.152   10.585  188.196   2.8882 -43.04433 10.97209 
1 1 1    6   10   23 f   64.999   7.9717   25.337   5.8057   96.301   26.179   21.667   5.9539  116.603   20.358   59.663   8.9995 56.93951 22.25883 
1 1 1    6   11    0 o  499.521   7.6819  1429.74   43.915  1448.18   63.087  1412.41   61.169  502.380   10.973  496.162   10.772 6.217834 15.37665 
1 1 1    6   11    1 o  316.397   3.7292  573.020   13.504  577.395   19.013  568.567   19.183  317.555   5.2315  315.114   5.3191 2.440369 7.460692 
1 1 1    6   11    2 o  176.164   0.9072  177.587   1.8290  186.119   2.0373  142.140   4.1525  180.346   0.9871  157.597   2.3023 22.74921 2.504961 
1 1 1    6   11    3 o  461.824   6.6187  1221.70   34.982  1234.65   49.400  1208.68   49.545  464.034   9.3020  459.116   9.4292 4.918701 13.24529 
1 1 1    6   11    4 o  494.523   7.3590  1401.23   41.649  1377.52   59.502  1424.01   58.318  489.975   10.611  498.222   10.228 -8.247131 14.73771 
1 1 1    6   11    5 o   27.806   9.1231   4.2377   3.3533   10.615   4.0555  -9.5466   5.9625   42.258   8.6761   18.907   9.1302 23.35179 12.59504 
1 1 1    6   11    6 o  391.540   8.2098  878.853   36.788  925.927  180.797  876.820   37.574  391.598   40.947  391.071   8.3953 0.5270081 41.79886 
1 1 1    6   11    7 o  388.873   7.4066  866.729   32.963  733.676  154.151  873.104   33.743  348.336   39.358  390.288   7.5545 -41.95197 40.07660 
1 1 1    6   11    8 f  135.417   0.9600  104.937   1.4877  105.222   1.5998  103.115   4.0454  135.601   1.0309  134.224   2.6335 1.377151 2.828091 
1 1 1    6   11    9 o  460.490   9.4626  1217.22   49.869  1220.80   51.291  1155.37  213.231  461.127   9.7191  433.429   43.577 27.69849 44.64788 
1 1 1    6   11   10 o  635.259   9.5687  2317.38   69.567  2322.68   98.300  2312.06   98.464  634.873   13.529  633.403   13.583 1.469910 19.17130 
1 1 1    6   11   11 o   96.383   2.1328   53.169   2.3526   53.722   2.6880   51.359   4.8634   96.880   2.4244   94.697   4.4875 2.183304 5.100516 
1 1 1    6   11   12 o   22.735   9.5067   0.4942   4.1393  -6.1518   5.1184   13.056   7.0369   18.831   8.9176   46.834   12.775 -28.00266 15.57961 
1 1 1    6   11   13 o  188.085   1.9957  202.476   4.2958  244.884   6.1054  160.897   6.0454  206.831   2.5793  167.637   3.1510 39.19385 4.072067 
1 1 1    6   11   14 o  498.560   7.2634  1427.26   41.443  1317.88   57.455  1545.89   59.836  478.177   10.499  518.036   10.093 -39.85800 14.56325 
1 1 1    6   11   15 o   68.715   4.9788   27.215   3.8889   33.365   5.3943   20.560   5.6115   75.983   6.2590   59.167   8.5338 16.81525 10.58300 
1 1 1    6   11   16 o   16.697   8.1296  -8.9236   4.9873   8.2660   7.1745 -24.9963   6.9376   39.141   13.353   15.337   7.7746 23.80360 15.45180 
1 1 1    6   11   17 o  195.893   2.1964  219.745   4.9241  226.117   7.2961  214.414   6.6731  198.632   3.2095  193.441   3.0143 5.191238 4.403067 
1 1 1    6   11   18 o  124.077   4.2183   88.416   5.9900   32.726   56.439   89.051   6.0241   83.185   34.963  124.520   4.2272 -41.33482 35.21810 
1 1 1    6   11   19 o   22.595   11.084 -18.7312   9.7947 -19.8152   9.8520   73.652   90.951   22.310   10.978   97.178   42.629 -74.86732 44.02017 
1 1 1    6   11   20 o   61.923   8.7144   22.917   6.0049   29.770   11.875   20.563   6.9603   68.156   15.566   57.928   10.899 10.22851 19.00226 
1 1 1    6   11   21 o   69.140   7.4466   28.286   5.7994   5.6579   14.096   32.897   6.3628   42.315   17.606   74.582   7.5589 -32.26668 19.16005 
1 1 1    6   11   22 o   69.212   7.5819   28.522   5.9074 -38.9684   19.426   35.399   6.2011   29.895   14.838   77.366   7.0821 -47.47060 16.44162 
1 1 1    6   12    0 o  383.662   8.0274  843.685   35.247  892.656  175.493  841.626   35.980  385.178   40.413  383.180   8.2047 1.997528 41.23737 
1 1 1    6   12    1 o  349.446   6.5620  699.529   26.243  616.727  136.616  702.701   26.741  320.450   37.991  350.231   6.6716 -29.78079 38.57273 
1 1 1    6   12    2 o  180.398   2.2269  186.245   4.5975  135.431   70.806  186.460   4.6072  148.268   40.556  180.502   2.2303 -32.23332 40.61777 
1 1 1    6   12    3 o  491.655   9.7248  1386.69   54.719  1168.23  228.079  1400.04   56.365  437.537   46.249  493.983   9.9701 -56.44592 47.31178 
1 1 1    6   12    4 o  530.811   8.2857  1615.37   50.335  1634.30   71.313  1596.59   71.056  533.412   11.682  527.206   11.777 6.206116 16.58774 
1 1 1    6   12    5 o  208.920   3.0635  249.831   7.3248  249.457   7.3622  286.490   72.836  208.763   3.0814  219.085   29.824 -10.32219 29.98305 
1 1 1    6   12    6 o  510.959   10.040  1498.63   58.711  1515.26   60.630  1248.31  235.269  513.741   10.312  450.449   46.296 63.29202 47.43082 
1 1 1    6   12    7 o   23.390   9.0227   2.0194   3.4189   7.7821   4.1478 -10.1931   6.0383   36.220   9.7782   18.735   9.0811 17.48476 13.34465 
1 1 1    6   12    8 o  183.018   1.4166  191.685   2.9671  182.607   3.2691  234.129   7.0685  178.630   1.5991  202.242   3.0539 -23.61179 3.447250 
1 1 1    6   12    9 o  150.209   0.9580  129.115   1.6469  140.614   1.9488  100.386   3.0803  156.755   1.0863  132.439   2.0322 24.31522 2.304361 
1 1 1    6   12   10 o   87.245   1.9666   43.563   1.9636   38.393   2.1217   74.419   5.1831   81.901   2.2636  114.001   3.9727 -32.09975 4.572314 
1 1 1    6   12   11 o  124.670   1.3672   88.947   1.9508   91.578   2.0789   69.556   5.6438  126.499   1.4360  110.197   4.4751 16.30254 4.699844 
1 1 1    6   12   12 f   65.951   4.7606   25.050   3.5690   23.854   4.2965   27.713   6.4103   64.231   5.9112   68.969   8.2872 -4.737633 10.17940 
1 1 1    6   12   13 o  315.026   4.3197  568.584   15.574  584.769   21.883  551.972   22.170  319.298   5.9884  310.183   6.2452 9.115417 8.652384 
1 1 1    6   12   14 o  216.618   2.5928  268.654   6.4278  246.100   8.5018  298.749   9.8209  207.274   3.5840  228.360   3.7578 -21.08611 5.192867 
1 1 1    6   12   15 o  141.673   1.7397  114.890   2.8207  126.834   3.7639   99.587   4.2604  148.841   2.2096  131.867   2.8230 16.97391 3.584937 
1 1 1    6   12   16 o  296.016   5.6948  503.748   19.293  519.216  117.847  503.322   19.556  272.055   38.962  295.871   5.7755 -23.81598 39.38802 
1 1 1    6   12   17 o   18.054   8.7397  -8.9806   5.5476   21.457   8.6388 -30.3423   7.2371   59.160   13.104  ?   ?  0.000000 13.10444 
1 1 1    6   12   18 f   77.624   6.8028   35.150   5.9824   58.473   9.1148   17.498   7.9294   99.947   8.0364   53.115   13.121 46.83232 15.38666 
1 1 1    6   12   19 o  142.961   2.9688  117.291   4.8574  147.362   9.5910  106.918   5.6332  159.751   5.2459  136.398   3.6087 23.35269 6.367296 
1 1 1    6   12   20 o  104.800   4.5290   63.368   5.4321   1.1199   12.135   78.968   6.0747   36.750   15.850  116.989   4.5371 -80.23920 16.48696 
1 1 1    6   12   21 o   57.805   8.1983   20.099   5.2716   33.662   14.999   18.188   5.6308   69.759   18.490   54.544   9.3573 15.21485 20.72255 
1 1 1    6   12   22 o   34.694   12.986   6.3703   6.9531   84.404   22.001  -2.2888   7.3287  110.395   18.036   26.097   11.734 84.29767 21.51721 
1 1 1    6   13    0 o  188.992   2.0760  204.414   4.4902  204.604   4.5010  164.808   64.887  189.081   2.0800  163.836   35.622 25.24451 35.68233 
1 1 1    6   13    1 f  392.993   8.0947  885.423   36.407  884.321   37.230  909.537  174.152  392.732   8.2831  388.268   39.753 4.463989 40.60648 
1 1 1    6   13    2 o  480.892   10.091  1327.24   55.534  1329.28   57.126  1292.14  236.926  481.221   10.373  459.605   45.647 21.61661 46.81076 
1 1 1    6   13    3 o  427.203   6.4621  1045.64   31.594  1025.13   44.435  1066.61   44.930  422.723   9.1849  431.199   9.1046 -8.476074 12.93276 
1 1 1    6   13    4 o   68.349   3.6574   26.819   2.8505   17.176   3.8598   38.389   4.2276   54.387   6.3189   81.754   4.5362 -27.36692 7.778548 
1 1 1    6   13    5 f  496.133   7.6704  1411.25   43.553  1404.96   61.392  1417.62   61.795  494.548   10.847  496.767   10.869 -2.219086 15.35571 
1 1 1    6   13    6 o  483.544   7.0695  1340.29   39.122  1300.79   54.857  1381.17   55.809  475.938   10.071  490.445   9.9430 -14.50735 14.15249 
1 1 1    6   13    7 o  167.678   0.9536  160.893   1.8300  157.855   1.9053  197.042   6.5735  166.088   1.0024  185.531   3.0958 -19.44347 3.254084 
1 1 1    6   13    8 o  403.672   5.9711  933.809   27.586  947.742   39.018  919.884   39.006  406.384   8.3893  400.349   8.5133 6.034302 11.95227 
1 1 1    6   13    9 o  372.990   5.3313  797.114   22.758  752.427   31.632  845.062   32.766  362.141   7.6323  383.809   7.4596 -21.66797 10.67225 
1 1 1    6   13   10 o  160.627   1.1010  147.649   2.0239  153.079   2.2150  120.197   4.9803  163.553   1.1834  144.898   3.0033 18.65477 3.227999 
1 1 1    6   13   11 f  116.264   2.0518   77.368   2.7301   83.825   3.0623   52.364   6.0262  121.016   2.2111   95.416   5.5424 25.59979 5.967177 
1 1 1    6   13   12 o  166.026   1.9496  157.773   3.7043  163.558   4.6040  147.153   6.2380  169.032   2.3800  160.299   3.4003 8.733002 4.150452 
1 1 1    6   13   13 o  147.146   2.0349  123.940   3.4269  126.718   3.9825  116.016   6.7263  148.777   2.3389  142.288   4.1306 6.489700 4.746834 
1 1 1    6   13   14 o   88.043   6.0278   44.736   6.0372   31.953   65.764   44.844   6.0628   92.196   38.166   88.148   6.0463 4.047806 38.64209 
1 1 1    6   13   15 o   66.272   5.3452   25.396   4.0196  -3.3544   5.7533   52.813   5.6182   22.555   10.243   95.751   5.1458 -73.19647 11.46315 
1 1 1    6   13   16 o   19.276   9.4882 -15.3251   7.3786 -15.5543   7.4300   1.0806   62.852   19.292   9.5012   76.385   34.351 -57.09271 35.64033 
1 1 1    6   13   17 o   55.274   9.0446   18.277   5.5235   46.518   8.7490  -0.4392   7.1224   88.914   8.7097   28.030   12.116 60.88419 14.92189 
1 1 1    6   13   18 o  118.335   3.4439   80.436   4.6640   95.617   8.7077   74.328   5.5231  128.544   5.9191  113.641   4.2467 14.90247 7.284884 
1 1 1    6   13   19 o  128.334   3.4333   94.682   5.0425  103.087   10.852   92.367   5.6946  132.697   7.1727  126.665   3.9283 6.032150 8.177975 
1 1 1    6   13   20 o   76.556   6.6493   34.484   5.7679   74.526   13.746   25.927   6.3543  110.518   11.014   65.640   8.6709 44.87762 14.01793 
1 1 1    6   13   21 o   96.448   4.7161   53.924   5.2056   48.766   17.423   54.429   5.4548   82.993   18.782   96.717   4.9446 -13.72393 19.42192 
1 1 1    6   14    0 o  277.915   5.5026  442.388   17.502  440.384   17.698  531.199  117.829  277.281   5.5771  297.078   35.350 -19.79749 35.78764 
1 1 1    6   14    1 o  138.951   1.5833  110.491   2.5179  141.279   2.9991   36.978   4.6343  157.122   1.6679   80.194   5.0756 76.92711 5.342652 
1 1 1    6   14    2 o  156.235   1.1293  139.683   2.0193  138.387   2.2918  144.178   4.2691  155.508   1.2878  158.718   2.3502 -3.210312 2.679908 
1 1 1    6   14    3 o  206.223   2.4406  243.405   5.7601  219.921   7.3966  279.594   9.1819  196.006   3.2973  220.995   3.6304 -24.98903 4.904290 
1 1 1    6   14    4 o  207.655   2.2544  246.792   5.3577  239.416   6.7587  259.266   8.7890  204.517   2.8876  212.808   3.6087 -8.291580 4.621801 
1 1 1    6   14    5 o  189.800   1.7086  206.161   3.7113  207.714   4.1805  200.388   8.0626  190.510   1.9174  187.084   3.7657 3.426270 4.225718 
1 1 1    6   14    6 o  137.387   1.0755  108.014   1.6911  110.623   1.7633   78.098   5.9713  139.036   1.1081  116.779   4.4679 22.25761 4.603288 
1 1 1    6   14    7 o  106.785   2.1918   65.264   2.6786   66.320   3.1678   62.615   5.0176  107.641   2.5715  104.566   4.1928 3.075066 4.918556 
1 1 1    6   14    8 o   86.023   3.8553   42.374   3.7955   40.101   4.8982   45.791   6.0044   83.501   5.1507   89.186   5.9163 -5.684105 7.844256 
1 1 1    6   14    9 o  586.344   9.2099  1976.22   61.802  2019.19   87.603  1933.64   87.201  591.387   12.943  578.635   13.168 12.75232 18.46430 
1 1 1    6   14   10 o  125.168   1.7545   89.668   2.5133   96.995   2.7256   48.049   6.4959  130.181   1.8295   91.313   6.2536 38.86809 6.515699 
1 1 1    6   14   11 o   53.599   6.6398   16.741   3.9858   10.648   4.7097   32.117   7.4817   42.151   9.9270   74.168   8.9985 -32.01625 13.39845 
1 1 1    6   14   12 o  236.292   4.4822  320.058   12.121  343.007   98.407  319.704   12.214  228.001   39.122  236.158   4.5192 -8.156891 39.38197 
1 1 1    6   14   13 o   56.775   7.3359   18.860   4.6551   27.302   6.2806   8.5690   6.9345   68.337   8.1940   39.357   13.129 28.97957 15.47641 
1 1 1    6   14   14 o   91.654   6.1541   48.552   6.4178   49.025   6.4507   2.5031   63.660   92.100   6.1553   79.341   35.196 12.75963 35.73051 
1 1 1    6   14   15 o  160.759   1.9839  147.996   3.6500  116.912   5.1920  178.369   5.1323  142.797   3.1770  176.442   2.5416 -33.64514 4.068552 
1 1 1    6   14   16 o   78.859   4.9404   35.943   4.4362   35.446   6.6700   36.337   5.9407   77.787   7.5891   78.981   6.6337 -1.193413 10.07970 
1 1 1    6   14   17 o   42.454   11.376   11.110   5.6390   4.8966   8.1772   16.743   7.7865   35.214   13.848   51.719   13.131 -16.50467 19.08379 
1 1 1    6   14   18 o   50.381   10.881   15.721   6.0903  -4.1502   10.818   24.942   7.3690   31.279   14.141   63.958   10.427 -32.67914 17.56951 
1 1 1    6   14   19 o  162.535   3.0435  151.824   5.6614  132.558   10.772  159.178   6.6546  150.830   6.2402  166.309   3.4963 -15.47861 7.152947 
1 1 1    6   14   20 o  123.689   4.6359   88.622   6.5624   89.682   68.374   88.612   6.5928   81.691   36.346  123.675   4.6579 -41.98334 36.64351 
1 1 1    6   15    0 o  263.045   4.9299  396.284   14.841   0.0000   0.0000  396.284   14.841  ?   ?   263.045   4.9299 0.000000 4.929856 
1 1 1    6   15    1 o  209.358   36.683  269.585   84.688   0.0000   0.0000  269.585   84.688  ?   ?   209.358   36.683 0.000000 36.68259 
1 1 1    6   15    2 o  179.463   1.6023  184.315   3.2910  178.754   3.7056  205.082   7.1608  176.733   1.8321  189.274   3.3057 -12.54158 3.779468 
1 1 1    6   15    3 o  211.462   2.3395  255.933   5.6618  274.369   7.5257  231.890   8.5943  218.931   3.0036  201.252   3.7314 17.67934 4.790077 
1 1 1    6   15    4 o  369.902   5.0464  783.779   21.363  720.872   29.224  855.978   31.308  354.555   7.2020  386.369   7.0803 -31.81335 10.09950 
1 1 1    6   15    5 o  186.609   1.7567  199.294   3.7517  194.018   4.2788  216.835   7.8024  184.119   2.0306  194.610   3.5032 -10.49077 4.049197 
1 1 1    6   15    6 o  305.464   4.1974  534.378   14.674  572.420   20.758  496.382   20.745  316.035   5.7391  294.262   6.1601 21.77292 8.419277 
1 1 1    6   15    7 o  483.593   7.2650  1341.89   40.208  1317.14   56.666  1366.98   57.062  478.441   10.349  487.441   10.229 -9.000183 14.55083 
1 1 1    6   15    8 o  117.671   1.9194   79.250   2.5848   80.064   2.8674   75.716   5.9716  118.271   2.1184  114.961   4.5388 3.310089 5.008812 
1 1 1    6   15    9 o  289.805   3.7747  481.052   12.519  438.696   16.705  535.326   18.909  276.627   5.2765  305.564   5.4073 -28.93674 7.555168 
1 1 1    6   15   10 o  171.213   3.5951  167.913   7.0444  113.971   77.280  168.365   7.0739  131.639   43.825  171.443   3.6053 -39.80438 43.97350 
1 1 1    6   15   11 o  120.983   3.2487   83.842   4.4981   93.318   6.0063   71.740   6.7878  127.598   4.1131  111.816   5.3043 15.78171 6.712133 
1 1 1    6   15   12 o  137.964   2.0928  108.977   3.3044  109.055   3.3095   83.723   59.416  138.014   2.0953  111.760   38.421 26.25389 38.47786 
1 1 1    6   15   13 o   37.104   10.647   8.2084   4.7572 -10.1929   6.4202   30.611   7.0839   19.537   9.4441   72.195   8.7526 -52.65763 12.87633 
1 1 1    6   15   14 o  272.214   3.6194  425.156   11.276  449.306   16.201  402.468   15.703  279.482   5.0652  264.480   5.1879 15.00198 7.250548 
1 1 1    6   15   15 o   69.310   5.1533   27.828   4.0585   31.653   5.8802   24.348   5.6087   73.574   7.0705   64.282   7.7824 9.292229 10.51462 
1 1 1    6   15   16 f  118.991   3.0199   81.258   4.1125   85.817   7.8421   79.529   4.8299  121.844   5.6238  117.647   3.5872 4.197113 6.670500 
1 1 1    6   15   17 o  160.884   2.8249  148.574   5.2013  138.233   9.3557  153.200   6.2574  154.584   5.2882  163.267   3.3489 -8.682419 6.259422 
1 1 1    6   15   18 o  105.368   4.5564   64.146   5.4946   57.581   11.039   66.309   6.3351   97.611   10.024  106.980   5.1743 -9.369392 11.28068 
1 1 1    6   15   19 o  195.373   3.6353  220.059   8.1284  233.324   88.016  219.945   8.1633  115.131   45.381  195.316   3.6520 -80.18462 45.52790 
1 1 1    6   16    0 o  259.372   5.0701  385.379   15.050   0.0000   0.0000  385.379   15.050  ?   ?   259.372   5.0701 0.000000 5.070065 
1 1 1    6   16    1 o  184.540   2.0251  194.906   4.2770  185.554   4.9177  223.948   8.6660  180.052   2.3865  197.766   3.8289 -17.71431 4.511731 
1 1 1    6   16    2 o  233.507   4.1743  312.253   11.155  312.253   11.155   0.0000   0.0000  233.507   4.1743  ?   ?  0.000000 4.174336 
1 1 1    6   16    3 o  306.403   4.3360  537.696   15.205  502.400   20.965  576.862   22.084  296.041   6.1879  317.232   6.0829 -21.19058 8.677052 
1 1 1    6   16    4 o  185.167   1.7506  196.227   3.7099  191.924   4.1858  211.990   8.0109  183.121   1.9973  192.411   3.6379 -9.290649 4.150121 
1 1 1    6   16    5 o  123.186   2.0465   86.853   2.8851   84.023   3.1844   99.821   6.8162  121.158   2.2966  132.005   4.5118 -10.84619 5.062707 
1 1 1    6   16    6 o  104.217   3.3503   62.192   3.9960   81.950   5.0430   28.855   6.5504  119.623   3.6836   70.388   8.2906 49.23532 9.072059 
1 1 1    6   16    7 o  223.926   3.9927  287.236   10.232  308.763   99.143  287.004   10.287  217.651   41.313  223.834   4.0157 -6.183472 41.50763 
1 1 1    6   16    8 o  167.138   3.2036  159.979   6.1279   82.917   79.454  160.440   6.1462  118.702   44.002  167.379   3.2085 -48.67705 44.11836 
1 1 1    6   16    9 o   98.632   3.4794   55.730   3.9276   55.769   3.9385   48.618   52.801   98.667   3.4879   95.018   35.742 3.649216 35.91130 
1 1 1    6   16   10 o  113.767   2.7645   74.126   3.5994   83.653   4.1600   45.752   7.1793  120.847   3.0079   88.884   7.1173 31.96288 7.726799 
1 1 1    6   16   11 o   87.177   4.0337   43.586   4.0244   41.372   5.0746   47.338   6.6063   84.706   5.2607   90.471   6.4222 -5.765549 8.301762 
1 1 1    6   16   12 o  161.560   2.1435  149.479   3.9633  149.696   4.6434  148.897   7.6065  161.653   2.5099  161.070   4.1264 0.5822601 4.829774 
1 1 1    6   16   13 o   61.027   7.0491   21.819   4.8327   32.919   6.9692   11.538   6.7072   74.855   8.2735   43.652   12.676 31.20301 15.13722 
1 1 1    6   16   14 o  117.686   2.7303   79.412   3.6773   80.660   4.9743   77.909   5.4606  118.511   3.6676  116.420   4.0984 2.090752 5.499820 
1 1 1    6   16   15 o  121.285   2.9577   84.418   4.1054   56.395   6.3703  104.325   5.3691   98.594   5.6695  134.754   3.4815 -36.15977 6.653103 
1 1 1    6   16   16 o   22.475   10.317  -3.8977   6.0431 -30.7387   10.154   10.825   7.5201   19.527   9.8390   42.200   13.651 -22.67291 16.82728 
1 1 1    6   16   17 o   78.172   9.1070   36.755   7.9947   52.750   80.534   36.596   8.0344   77.908   36.414   77.971   9.1796 -0.6302643E-01 37.55275 
1 1 1    6   17    0 o  284.987   5.6139  465.569   18.310   0.0000   0.0000  465.569   18.310  ?   ?   284.987   5.6139 0.000000 5.613876 
1 1 1    6   17    1 o  191.319   2.0875  209.505   4.5707  202.989   5.5608  223.074   8.0248  188.309   2.5803  197.372   3.5526 -9.063370 4.390818 
1 1 1    6   17    2 o  258.527   3.2359  382.691   9.5740  393.098   13.375  371.754   13.711  261.947   4.4615  254.719   4.7032 7.227402 6.482705 
1 1 1    6   17    3 o  184.210   46.462  227.667   97.938  227.667   97.938   0.0000   0.0000  184.210   46.462  ?   ?  0.000000 46.46188 
1 1 1    6   17    4 o  212.486   3.6237  258.588   8.8122  253.931  101.089  258.624   8.8458  194.021   46.190  212.500   3.6373 -18.47844 46.33328 
1 1 1    6   17    5 o  133.567   3.6742  102.188   5.6164   84.349   80.078  102.276   5.6302  119.808   44.221  133.625   3.6816 -13.81622 44.37421 
1 1 1    6   17    6 o  139.434   2.0292  111.290   3.2382  111.220   3.7016  111.519   6.6840  139.383   2.3205  139.500   4.1866 -0.1171570 4.786710 
1 1 1    6   17    7 o  105.997   3.2963   64.359   3.9987   64.458   4.0099   46.645   53.541  106.079   3.3030   94.137   35.855 11.94166 36.00665 
1 1 1    6   17    8 o   26.403   9.9492   2.9525   4.0949   10.139   4.9439 -12.7491   7.3080   41.063   10.484   20.323   9.8829 20.74027 14.40776 
1 1 1    6   17    9 o  154.900   1.5210  137.343   2.6964  135.155   2.9069  150.826   7.2174  153.657   1.6530  162.188   3.8883 -8.530106 4.225117 
1 1 1    6   17   10 o  212.511   2.4550  258.673   5.9708  247.852   7.4669  277.862   9.9433  207.954   3.1374  220.083   3.9477 -12.12813 5.042622 
1 1 1    6   17   11 o  193.436   2.1741  214.311   4.8130  216.757   6.0502  210.096   7.9432  194.486   2.7182  191.366   3.6269 3.119629 4.532428 
1 1 1    6   17   12 o  101.394   2.9384   58.950   3.4097   58.281   4.1749   60.291   5.9092  100.764   3.6203  102.337   5.0454 -1.572960 6.209890 
1 1 1    6   17   13 o   26.924   10.910   1.9833   5.2315   10.982   8.2428  -4.0867   6.7697   43.230   14.309   24.097   11.008 19.13296 18.05361 
1 1 1    6   17   14 o   18.378   8.8812  -8.7258   5.6668  -3.2800   8.1683 -13.7790   7.8683   27.448   12.360   20.779   10.138 6.668764 15.98545 
1 1 1    6   17   15 o   80.298   7.0338   37.900   6.3987   31.797   62.978   37.964   6.4320   74.846   33.952   80.356   7.0659 -5.510193 34.67955 
1 1 1    6   18    1 o   95.832   5.7540   52.882   6.2815   58.392   81.969   52.850   6.3000  109.614   43.607   95.801   5.7731 13.81294 43.98792 
1 1 1    6   18    2 o  163.265   3.4261  152.681   6.4017  239.578   99.927  152.322   6.4148  184.669   47.125  163.073   3.4372 21.59691 47.25040 
1 1 1    6   18    3 o  184.115   1.8369  194.034   3.8705  196.613   4.5865  187.653   7.2141  185.324   2.1625  180.991   3.4828 4.332413 4.099514 
1 1 1    6   18    5 o   46.425   8.0113   12.766   4.1027   22.407   5.1049  -4.8191   6.8946   61.971   7.3406   24.097   11.046 37.87360 13.26254 
1 1 1    6   18    6 o  102.573   3.1447   60.278   3.6916  115.282   5.0870  -0.9147   5.3655  141.853   3.1335   23.985   10.442 117.8686 10.90181 
1 1 1    6   18    7 o  178.681   1.8465  182.780   3.7760  188.353   4.6129  171.462   6.5736  181.365   2.2224  172.969   3.3208 8.396042 3.995819 
1 1 1    6   18    8 o   33.143   10.729   6.2248   4.6445   4.7449   5.7709   8.9461   7.8253   32.036   11.862   40.546   13.943 -8.509090 18.30609 
1 1 1    6   18    9 o  132.174   2.7495  100.111   4.1591  127.488   5.3052   56.449   6.6996  149.127   3.1085   98.817   5.9518 50.30994 6.714662 
1 1 1    6   18   10 o   70.593   5.5959   28.890   4.4839   31.559   5.6308   24.264   7.4127   73.591   6.7613   63.552   10.563 10.03942 12.54123 
1 1 1    6   18   11 o  101.875   3.8655   59.620   4.5068   75.876   5.9212   37.235   6.9486  114.846   4.5050   79.693   7.7152 35.15354 8.934205 
1 1 1    6   18   12 o  263.059   3.4470  397.425   10.377  393.694   14.724  401.108   14.629  261.328   4.9230  263.807   4.8453 -2.479645 6.907465 
1 1 1    6   18   13 o   87.151   6.4099   44.327   6.3484   74.569   73.891   44.102   6.3719   90.175   39.002   86.917   6.4517 3.258003 39.53242 
1 1 1    6   18   14 o   99.322   5.3920   57.297   6.1061   45.481   70.544   57.386   6.1291   78.570   35.754   99.395   5.4084 -20.82483 36.16078 
1 1 1    6   19    0 o  150.271   1.1811  129.236   2.0313  129.212   2.0324  151.096   60.727  150.257   1.1819  149.464   35.943 0.7923431 35.96205 
1 1 1    6   19    1 o   90.777   2.3815   47.185   2.4741   47.151   2.4769   62.191   52.555   90.744   2.3850  100.331   35.999 -9.586517 36.07803 
1 1 1    6   19    2 o   47.380   8.3894   13.332   4.3826   18.283   5.2647   2.1565   7.9094   55.654   8.5381   32.408   13.307 23.24626 15.81077 
1 1 1    6   19    3 o  109.637   2.8095   68.853   3.5252   87.932   4.1823   22.036   6.5515  123.893   2.9496   60.959   9.7172 62.93442 10.15500 
1 1 1    6   19    4 o  323.141   4.2928  599.047   15.875  592.668   21.922  606.081   23.020  321.034   5.9668  324.583   6.1971 -3.549774 8.602695 
1 1 1    6   19    5 o  252.835   4.9132  367.145   14.217   0.0000   0.0000  367.145   14.217  ?   ?   252.835   4.9132 0.000000 4.913172 
1 1 1    6   19    6 o   20.757   9.4910  -3.3409   5.0469  -0.7945   6.7724  -6.5214   7.5687   27.152   11.776   24.279   11.286 2.873035 16.31043 
1 1 1    6   19    7 o   46.877   8.9368   13.175   4.6195   36.464   5.9812 -21.2523   7.2722   79.219   6.6591   16.988   8.5284 62.23106 10.82018 
1 1 1    6   19    8 o  210.146   2.5549  253.062   6.1446  276.258   7.8632  216.682   9.8476  219.488   3.1303  194.179   4.4313 25.30916 5.425439 
1 1 1    6   19    9 o  234.374   2.7899  314.939   7.4834  309.774   9.9975  321.521   11.285  232.260   3.7611  236.528   4.1690 -4.267975 5.614874 
1 1 1    6   19   10 o   95.879   4.4841   52.905   4.9203   47.805   6.3215   60.743   7.8370   90.717   6.1247  102.156   6.7412 -11.43893 9.107977 
1 1 1    6   19   11 o  105.577   4.6587   64.235   5.6289   41.022   68.196   64.394   5.6482   82.112   36.427  105.706   4.6689 -23.59360 36.72511 
1 1 1    6   19   12 o  169.235   3.6606  164.714   7.0900  165.430   85.394  164.709   7.1145  115.292   44.919  169.229   3.6734 -53.93695 45.06915 
1 1 1    6   20    0 o  126.470   1.6606   91.563   2.4035   90.513   2.6174   97.209   6.0708  125.738   1.8189  130.180   4.0748 -4.441597 4.462328 
1 1 1    6   20    1 o  205.176   2.4282  241.106   5.7018  255.626   7.1608  215.952   9.4251  211.217   2.9623  193.999   4.2451 17.21774 5.176514 
1 1 1    6   20    2 o  153.281   2.2880  134.558   4.0137  128.360   4.6061  154.111   8.1813  149.686   2.6888  163.860   4.3627 -14.17427 5.124681 
1 1 1    6   20    3 o   68.278   6.1203   27.058   4.7317   30.335   5.8416   20.807   8.0687   72.147   7.1698   58.483   12.438 13.66446 14.35631 
1 1 1    6   20    4 o   16.695   8.1426  -9.2109   5.0637  -9.5423   6.2109  -8.5537   8.7451   19.369   9.3448   25.419   11.918 -6.049665 15.14505 
1 1 1    6   20    5 o   69.489   5.5070   27.970   4.3437   14.591   5.3103   55.022   7.5508   49.201   9.7753   97.374   6.8187 -48.17289 11.91857 
1 1 1    6   20    6 o  146.262   3.6030  122.764   6.0310   0.0000   0.0000  122.764   6.0310  ?   ?   146.262   3.6030 0.000000 3.602955 
1 1 1    6   20    7 o  122.315   2.8188   85.777   3.9458   97.400   5.0268   67.120   6.3690  130.284   3.3713  107.952   5.1551 22.33173 6.159650 
1 1 1    6   20    8 o   21.403   10.050  -6.2293   6.2554 -16.8785   8.3765   7.1967   9.4054   20.613   10.139   39.503   15.032 -18.88985 18.13194 
1 1 1    6   20    9 o   49.733   14.826   15.408   9.0737 -27.8284   67.194   16.211   9.1576   66.898   31.861   50.887   14.822 16.01136 35.13947 
1 1 1    6   21    0 o  194.492   2.2150  216.644   4.9303  223.195   6.2670  206.004   7.9864  197.362   2.7746  189.512   3.6823 7.850403 4.610571 
1 1 1    6   21    1 o   29.844   11.388   3.6929   5.4074   24.411   7.4102 -19.9064   7.9087   63.882   10.501   18.699   9.3116 45.18351 14.03456 
1 1 1    6   21    2 o   48.956   8.7766   14.325   4.7367   3.2643   5.8744   34.880   8.0082   30.010   11.757   76.900   9.2875 -46.89002 14.98254 
1 1 1    6   21    3 o   60.754   6.2354   21.511   4.2741   42.836   5.5001 -10.9972   6.7907   86.058   5.6152   19.922   9.6501 66.13629 11.16493 
1 1 1    6   21    4 o  168.758   2.1953  163.143   4.2399  178.508   5.1637  131.348   7.4280  176.493   2.5564  151.192   4.2928 25.30067 4.996395 
1 1 1    6   21    5 o   81.953   4.5777   38.749   4.2763   50.057   5.2702   16.953   7.3166   93.119   4.9632   52.451   12.387 40.66790 13.34392 
1 1 1    6   21    6 o   47.046   13.842   13.599   7.9517   29.125   70.361   13.398   8.0030   82.590   36.799   46.753   13.920 35.83777 39.34423 
1 1 1    6   21    7 o   85.136   6.9388   42.338   6.7019   0.0000   0.0000   42.338   6.7019  ?   ?    85.136   6.9388 0.000000 6.938754 
1 1 1    6   22    0 o  139.775   2.9192  111.998   4.6698  144.303   6.7620   82.544   6.4568  158.569   3.7261  119.824   4.7084 38.74486 6.004450 
1 1 1    6   22    1 o  116.213   2.9463   77.431   3.9186   73.998   4.9796   83.014   6.3507  113.532   3.8325  120.161   4.6181 -6.628960 6.001223 
1 1 1    6   22    2 o   36.619   11.263   7.9300   5.1803   4.2437   6.2269   16.216   9.3359   31.834   12.203   51.293   14.973 -19.45889 19.31561 
1 1 1    6   22    3 o   89.783   7.5035   47.098   7.6394   72.197   86.059   46.898   7.6697   98.017   42.243   89.580   7.5516 8.437035 42.91278 
1 1 1    6   22    4 o  173.322   4.0846  172.688   8.1022  102.015   89.830  173.268   8.1354  104.464   44.019  173.610   4.0945 -69.14608 44.20915 
1 1 1    6   22    5 o  133.303   5.7188  102.686   8.7246   41.206   80.009  103.426   8.7770   85.627   38.608  133.780   5.7327 -48.15229 39.03143 
1 1 1    7  -16    1 o   19.984   9.8261 -14.1825   7.8418 -14.8833   7.8958   36.555   67.186   19.812   9.7643   59.730   29.244 -39.91831 30.83117 
1 1 1    7  -16    2 o   20.840   9.9853  -8.2548   6.8161  -9.1315   6.8524   73.843   66.307   20.441   9.8499   69.468   32.650 -49.02748 34.10390 
1 1 1    7  -16    3 o   48.495   12.635   15.445   7.0831   15.344   7.1178   25.751   71.814   48.311   12.704   63.768   31.003 -15.45673 33.50497 
1 1 1    7  -16    4 o   87.435   7.6117   45.606   7.5407   46.549   7.5774 -50.9658   76.686   88.362   7.5661   57.084   28.516 31.27790 29.50275 
1 1 1    7  -16    5 o   79.220   8.8705   37.895   7.9043   38.282   7.9409  -3.8252   82.399   79.631   8.8639   65.129   31.989 14.50174 33.19450 
1 1 1    7  -16    6 o   18.225   9.2392 -33.5463   9.8092 -33.0588   9.8946 -61.3980   74.790   18.465   9.3518   58.051   28.864 -39.58630 30.34096 
1 1 1    7  -16    7 o  105.887   6.4525   65.674   7.7820   66.519   7.8186 -23.8331   80.456  106.573   6.4407   65.126   31.911 41.44635 32.55434 
1 1 1    7  -15    0 o   75.088   8.0865   34.174   6.8395   33.944   6.8701   59.790   72.514   74.796   8.1580   66.537   32.058 8.259560 33.07939 
1 1 1    7  -15    1 o   59.884   11.055   22.720   7.2975   22.762   7.3411   19.157   66.994   59.910   11.116   62.859   30.415 -2.948498 32.38261 
1 1 1    7  -15    2 o  105.940   5.4532   65.515   6.5892   65.779   6.6142   30.717   75.851  106.151   5.4630   68.084   32.799 38.06737 33.25077 
1 1 1    7  -15    3 o   80.666   8.4409   39.012   7.6771   39.199   7.7184   21.638   74.303   80.850   8.4672   68.833   32.978 12.01707 34.04741 
1 1 1    7  -15    4 o   53.415   26.514 -70.4482   62.089 -26.2139  180.855 -76.3583   66.107   75.562   38.443   54.294   27.019 21.26756 46.98815 
1 1 1    7  -15    5 o  134.631   4.6314  104.705   7.1361  105.096   7.1589   43.648   89.460  134.881   4.6377   78.263   37.126 56.61746 37.41418 
1 1 1    7  -15    6 o   21.133   10.367 -16.0889   8.5731 -16.2564   8.6297  -3.4466   74.979   21.175   10.391   69.712   33.326 -48.53683 34.90846 
1 1 1    7  -15    7 o  135.759   5.1343  106.531   7.9771  107.368   8.0241   35.732   73.824  136.288   5.1445   78.478   36.036 57.81004 36.40178 
1 1 1    7  -15    8 o   62.635   11.861   24.259   8.1913   24.337   8.2694   20.172   59.764   62.704   11.960   72.853   33.058 -10.14896 35.15510 
1 1 1    7  -15    9 o  106.024   49.684  189.656  151.615  189.656  151.615   0.0000   0.0000  106.024   49.684  ?   ?  0.000000 49.68447 
1 1 1    7  -15   10 o  106.912   5.8012   66.328   7.0716   67.000   7.1267   23.363   56.978  107.450   5.8171   74.227   33.091 33.22296 33.59834 
1 1 1    7  -15   11 o   92.546   7.4292   50.189   7.8023   50.189   7.8023   0.0000   0.0000   92.546   7.4292  ?   ?  0.000000 7.429231 
1 1 1    7  -14    0 o   71.048   11.256   31.618   8.8472   32.266   8.9198  -7.7124   69.484   71.804   11.222   61.390   29.989 10.41472 32.02015 
1 1 1    7  -14    1 o   87.865   9.5738   46.758   9.4714   47.174   9.5561   23.585   71.289   88.237   9.6189   69.091   32.881 19.14598 34.25879 
1 1 1    7  -14    2 o   46.285   16.189   13.092   10.571   15.503   10.708 -79.3573   66.307   49.266   16.309   54.333   27.041 -5.067448 31.57913 
1 1 1    7  -14    3 o   74.927   37.334 -30.4301  127.885 -30.4301  127.885   0.0000   0.0000   74.927   37.334  ?   ?  0.000000 37.33393 
1 1 1    7  -14    4 o   31.450   13.921  -1.8143   9.9070  -1.6943   10.004  -7.8990   71.231   31.693   14.011   68.910   32.815 -37.21752 35.68090 
1 1 1    7  -14    5 o   31.437   14.007  -2.6019   10.195  -1.7096   10.319 -38.9161   65.830   32.277   14.252   62.727   30.302 -30.45028 33.48647 
1 1 1    7  -14    6 o   38.110   14.975   5.9975   9.5566   7.0175   9.7075 -26.0651   54.424   39.376   15.200   60.764   28.863 -21.38829 32.62062 
1 1 1    7  -14    7 o   62.851   10.294   23.892   7.1479   22.632   7.1933  122.772   63.713   61.011   10.692  114.815   39.768 -53.80408 41.18002 
1 1 1    7  -14    8 o   88.604   7.7112   46.037   7.7414   46.933   7.8175   0.6288   55.623   89.470   7.7100   68.822   31.484 20.64720 32.41390 
1 1 1    7  -14    9 o   96.041   6.7614   53.716   7.3843   54.273   7.4562   25.220   53.294   96.533   6.7924   75.874   32.970 20.65929 33.66221 
1 1 1    7  -14   10 o   92.279   7.1433   49.687   7.4852   49.687   7.4852   0.0000   0.0000   92.279   7.1433  ?   ?  0.000000 7.143339 
1 1 1    7  -14   11 o   94.269   7.5547   51.938   8.0819   51.650   8.1206   81.866   82.887   93.990   7.6148   99.571   42.138 -5.580894 42.82043 
1 1 1    7  -14   12 o   23.310   10.810  -5.5464   6.8825  -5.5939   6.9175  -0.8856   68.489   23.354   10.833   74.873   34.503 -51.51948 36.16317 
1 1 1    7  -13    0 o   74.165   10.774   33.701   8.8770   33.227   8.9378   68.165   76.239   73.554   10.952   82.072   37.279 -8.517113 38.85387 
1 1 1    7  -13    1 o  110.455   7.1425   71.516   8.9806   72.881   9.0407 -30.0773   78.001  111.516   7.1210   66.738   32.415 44.77802 33.18837 
1 1 1    7  -13    2 o   39.404   15.179   7.1876   9.6652   7.1876   9.6652   0.0000   0.0000   39.404   15.179  ?   ?  0.000000 15.17884 
1 1 1    7  -13    3 o   71.870   11.373   31.437   9.0431   32.169   9.1193 -11.7996   70.073   72.739   11.323   70.469   33.257 2.270073 35.13178 
1 1 1    7  -13    4 o   24.332   11.734 -14.1664   9.7670 -15.0630   9.8825   23.528   64.078   24.157   11.687   78.013   34.913 -53.85612 36.81679 
1 1 1    7  -13    5 o  153.703   4.9240  136.086   8.6615  135.269   8.7122  205.790   80.472  153.232   4.9680  148.746   44.108 4.486526 44.38705 
1 1 1    7  -13    6 o  106.453   6.8423   65.892   8.2918   67.161   8.3799   6.4468   57.356  107.476   6.8485   72.534   32.698 34.94157 33.40772 
1 1 1    7  -13    7 o   28.775   13.033  -4.5109   9.2380  -2.6198   9.4098 -54.8919   48.569   30.441   13.516   53.528   25.899 -23.08782 29.21433 
1 1 1    7  -13    8 o   95.613   43.756   44.138  107.577   44.138  107.577   0.0000   0.0000   95.613   43.756  ?   ?  0.000000 43.75585 
1 1 1    7  -13    9 o   38.953   14.535   7.2532   8.6977   7.2532   8.6977   0.0000   0.0000   38.953   14.535  ?   ?  0.000000 14.53477 
1 1 1    7  -13   10 o   73.541   10.507   32.308   8.5915   32.768   8.6383  -9.8200   82.648   74.080   10.482   79.912   37.195 -5.831299 38.64334 
1 1 1    7  -13   11 o   35.292   13.793   4.8118   8.0703   4.8169   8.1034   4.1966   89.296   35.344   13.819   85.106   39.281 -49.76240 41.64038 
1 1 1    7  -13   12 o   27.187   12.214  -3.3499   7.9249  -3.3499   7.9249   0.0000   0.0000   27.187   12.214  ?   ?  0.000000 12.21443 
1 1 1    7  -13   13 o  153.242   2.7182  134.594   4.7672  134.663   4.7760  115.899   78.647  153.281   2.7225  116.328   43.647 36.95296 43.73220 
1 1 1    7  -12    0 f   21.555   10.466 -13.1780   8.1123 -23.8963   9.3148   20.481   16.507   19.963   9.9673   57.552   20.224 -37.58880 22.54700 
1 1 1    7  -12    1 o   45.884   14.953   12.594   9.0141   11.927   9.0723   64.077   79.720   45.010   15.017   92.515   40.262 -47.50430 42.97195 
1 1 1    7  -12    2 o   48.988   13.439   14.829   7.7616   21.629   9.0129  -4.6873   15.269   59.004   13.623   37.927   17.003 21.07682 21.78709 
1 1 1    7  -12    3 o   91.294   7.0304   48.511   7.2890   55.137   8.3877   28.070   14.731   97.233   7.5980   66.372   18.631 30.86016 20.12057 
1 1 1    7  -12    4 o  101.129   5.6915   59.107   6.5604   72.770   7.5114   15.162   13.471  112.210   5.8695   51.948   18.269 60.26175 19.18897 
1 1 1    7  -12    5 o  230.440   3.3283  304.536   8.7776  291.123   10.518  335.314   15.932  225.183   4.0812  241.273   5.7699 -16.09000 7.067400 
1 1 1    7  -12    6 o  184.399   3.5793  195.048   7.5536  169.498   8.9196  259.835   14.203  171.771   4.5373  212.403   5.8429 -40.63190 7.397772 
1 1 1    7  -12    7 f   57.761   10.749   20.088   6.8440   16.641   8.1556   28.293   12.584   52.094   13.551   67.374   16.461 -15.28040 21.32108 
1 1 1    7  -12    8 o  194.203   3.2401  216.224   7.2013  181.812   8.2206  329.746   14.931  177.986   4.0357  239.409   5.4494 -61.42236 6.781075 
1 1 1    7  -12    9 f   94.954   6.4016   52.205   6.9160   38.765   8.6170   76.534   11.594   81.133   9.4579  114.498   8.9180 -33.36579 12.99928 
1 1 1    7  -12   10 o  100.420   4.1888   57.887   4.8140   34.621   7.4711   74.406   6.2950   76.798   8.6511  113.789   4.8339 -36.99110 9.909972 
1 1 1    7  -12   11 o   35.428   11.547   7.1311   5.3756 -21.0959   8.3933   26.762   6.9996   19.263   9.5928   67.239   9.3491 -47.97558 13.39501 
1 1 1    7  -12   12 o   70.817   6.6504   29.181   5.3268   44.821   7.1395   9.5429   8.0002   87.801   7.1676   41.443   14.101 46.35806 15.81815 
1 1 1    7  -12   13 o  241.113   4.3542  333.847   12.015   0.0000   0.0000  333.847   12.015  ?   ?   241.113   4.3542 0.000000 4.354189 
1 1 1    7  -12   14 o  122.990   3.2138   86.727   4.5236   0.0000   0.0000   86.727   4.5236  ?   ?   122.990   3.2138 0.000000 3.213822 
1 1 1    7  -11    0 o  146.396   5.2810  123.405   8.8479  123.442   8.8933  119.743   87.731  146.414   5.3074  115.975   45.434 30.43852 45.74291 
1 1 1    7  -11    1 o  125.146   10.271   92.033   14.581 -54.3750  103.942   94.971   14.726   81.821   39.148  127.162   10.205 -45.34074 40.45674 
1 1 1    7  -11    2 o  113.876   6.3481   74.948   8.2402   74.786   8.3049   85.247   66.191  113.742   6.4060  108.698   40.188 5.043427 40.69493 
1 1 1    7  -11    3 o  126.408   4.4244   91.716   6.4007   91.126   7.4616   93.361   12.454  125.929   5.1773  126.708   8.6399 -0.7785492 10.07239 
1 1 1    7  -11    4 o  152.614   3.8471  133.563   6.7194  120.995   7.9235  165.748   12.679  145.172   4.7691  169.669   6.5298 -24.49634 8.085963 
1 1 1    7  -11    5 o   87.081   7.0048   43.960   6.9219   66.034   8.3585  -4.2222   12.349  106.862   6.8709   34.586   15.413 72.27661 16.87503 
1 1 1    7  -11    6 o   93.243   7.8746   50.507   8.3246   51.437   8.4161   8.4110   56.616   94.102   7.8875   78.308   34.005 15.79343 34.90736 
1 1 1    7  -11    7 o  115.516   7.3596   77.200   9.6789   82.627   87.824   77.134   9.7382  114.094   45.217  115.457   7.4090 -1.363350 45.82026 
1 1 1    7  -11    8 o   72.071   8.1020   30.345   6.5669   26.873   8.8228   34.659   9.8331   66.952   11.953   76.333   11.623 -9.380791 16.67233 
1 1 1    7  -11    9 o   68.897   7.9773   27.749   6.1737   16.761   8.3372   41.091   9.1864   52.507   13.722   83.662   9.7790 -31.15485 16.84968 
1 1 1    7  -11   10 o  175.313   3.1104  176.108   6.2407  122.275   7.6170  286.044   10.885  145.969   4.5595  223.300   4.2593 -77.33070 6.239493 
1 1 1    7  -11   11 o   18.118   8.8087 -10.0747   5.7969 -18.9726   7.0219   8.9668   10.272   17.224   8.6077   43.052   15.847 -25.82890 18.03373 
1 1 1    7  -11   12 o  150.479   2.4860  129.695   4.2813  129.877   4.2886   76.688   73.315  150.584   2.4885  107.733   41.719 42.85107 41.79339 
1 1 1    7  -11   13 o  179.481   1.6275  184.410   3.3430  157.441   83.905  184.453   3.3457  140.578   45.611  179.501   1.6286 -38.92349 45.64024 
1 1 1    7  -11   14 o  116.300   1.4969   77.426   1.9924   0.0000   0.0000   77.426   1.9924  ?   ?   116.300   1.4969 0.000000 1.496913 
1 1 1    7  -10    0 o  116.827   5.4432   78.452   7.2778   64.836   8.7473  109.075   13.118  105.778   7.2698  137.083   8.4023 -31.30441 11.11077 
1 1 1    7  -10    1 f  279.996   4.2241  449.670   13.536  396.359   17.367  532.160   21.604  262.606   5.7787  304.183   6.2058 -41.57709 8.479769 
1 1 1    7  -10    2 o  126.518   4.6524   91.829   6.7364   90.362   8.1072   95.100   12.107  125.428   5.6478  128.134   8.3009 -2.706406 10.04007 
1 1 1    7  -10    3 o   97.182   43.336   3.5688   97.787   3.5688   97.787   0.0000   0.0000   97.182   43.336  ?   ?  0.000000 43.33585 
1 1 1    7  -10    4 o  198.908   3.1104  226.616   7.0806  192.320   8.8383  288.067   11.831  183.165   4.2163  224.131   4.6123 -40.96547 6.248998 
1 1 1    7  -10    5 o  183.733   4.6105  193.561   9.6946  193.561   9.6946   0.0000   0.0000  183.733   4.6105  ?   ?  0.000000 4.610453 
1 1 1    7  -10    6 f  170.159   2.9969  165.820   5.8362  103.910   7.6898  249.930   8.9631  134.601   4.9919  208.855   3.7499 -74.25380 6.243446 
1 1 1    7  -10    7 o  127.873   3.4130   93.668   4.9948   77.080   7.2114  108.962   6.9246  115.906   5.4365  137.871   4.3886 -21.96548 6.986775 
1 1 1    7  -10    8 o   45.152   11.049   12.263   5.6629   3.2200   7.9184   21.730   8.1017   33.661   13.499   60.161   12.185 -26.50074 18.18466 
1 1 1    7  -10    9 o  161.003   2.6910  148.435   4.9584  117.876   6.5195  190.367   7.6368  143.417   3.9721  182.278   3.6608 -38.86063 5.401738 
1 1 1    7  -10   10 o  296.797   4.1129  504.922   13.970  442.974   18.726  582.679   20.980  277.747   5.8911  318.573   5.7543 -40.82611 8.235105 
1 1 1    7  -10   11 o  482.313   7.4014  1339.00   40.854  1410.15   58.236  1270.05   57.328  493.602   10.309  468.238   10.698 25.36423 14.85676 
1 1 1    7  -10   12 f  113.074   3.1570   73.248   4.0854   73.289   4.0949   64.589   59.789  113.105   3.1635  102.940   38.168 10.16497 38.29847 
1 1 1    7  -10   13 o  261.019   4.9819  391.088   14.882  408.202  112.513  390.783   15.014  239.512   42.608  260.909   5.0281 -21.39703 42.90384 
1 1 1    7  -10   14 o  365.601   5.0909  767.570   21.301  936.063   31.421  624.278   28.976  403.178   6.8096  328.969   7.6963 74.20935 10.27640 
1 1 1    7  -10   15 o   79.308   1.4384   36.002   1.3055   38.010   1.3661   14.867   4.4318   81.489   1.4648   50.133   7.9926 31.35589 8.125704 
1 1 1    7  -10   16 o   73.667   1.9502   31.072   1.6442   33.124   1.7321   12.390   5.2268   76.059   1.9899   45.284   10.316 30.77510 10.50593 
1 1 1    7  -10   17 o  114.379   1.2317   74.880   1.6124   0.0000   0.0000   74.880   1.6124  ?   ?   114.379   1.2317 0.000000 1.231742 
1 1 1    7   -9    0 o  106.933   7.4220   66.134   9.0268   77.930  108.359   66.051   9.0583  119.161   49.130  106.861   7.4534 12.30025 49.69168 
1 1 1    7   -9    1 o  131.243   3.7943   98.701   5.6991   87.319   7.0693  119.833   9.6321  123.380   5.0065  144.475   5.8255 -21.09537 7.681203 
1 1 1    7   -9    2 o  204.590   3.0599  239.714   7.1646  207.092   9.5963  280.799   10.769  190.077   4.4114  221.346   4.2513 -31.26907 6.126514 
1 1 1    7   -9    3 o   27.388   11.815  -0.6716   6.7444   7.4895   8.8825 -11.7819   10.364   40.075   14.738   27.002   12.758 13.07260 19.49279 
1 1 1    7   -9    4 o  230.235   5.1870  303.940   13.667   0.0000   0.0000  303.940   13.667  ?   ?   230.235   5.1870 0.000000 5.186954 
1 1 1    7   -9    5 o   80.936   8.4131   38.073   7.6789   37.328   7.7252   99.690   70.266   80.110   8.5584  125.250   41.794 -45.13970 42.66100 
1 1 1    7   -9    6 o  141.307   5.7461  114.520   9.2926  223.551   97.855  113.528   9.3348  181.154   46.850  140.691   5.7975 40.46338 47.20693 
1 1 1    7   -9    7 o   40.808   12.191   9.7325   6.1300 -20.2185   7.7989   58.149   9.9158   18.479   9.2093  100.174   8.7366 -81.69501 12.69409 
1 1 1    7   -9    8 o   17.013   8.4090 -13.5900   6.0031 -25.6880   7.9500   2.4593   9.1567   17.169   8.6579   34.967   14.333 -17.79785 16.74522 
1 1 1    7   -9    9 o  329.734   6.9469  624.225   26.215  624.225   26.215   0.0000   0.0000  329.734   6.9469  ?   ?  0.000000 6.946934 
1 1 1    7   -9   10 o  171.016   1.9398  167.403   3.7965  167.243   4.9598  167.630   5.8998  170.918   2.5356  171.099   3.0129 -0.1810913 3.937906 
1 1 1    7   -9   11 o  129.906   1.8440   96.593   2.7416  106.184   3.8574   86.803   3.8972  136.189   2.4749  123.126   2.7657 13.06207 3.711379 
1 1 1    7   -9   12 o  315.863   6.5770  573.077   23.775  568.833   24.093  730.807  146.889  314.671   6.6901  334.224   39.143 -19.55304 39.71110 
1 1 1    7   -9   13 o  155.321   3.7582  138.240   6.6805  252.564   81.942  137.475   6.7028  194.352   38.202  154.889   3.7813 39.46268 38.38885 
1 1 1    7   -9   14 f  264.924   4.4270  402.486   13.422  402.486   13.422   0.0000   0.0000  264.924   4.4270  ?   ?  0.000000 4.426982 
1 1 1    7   -9   15 f   62.781   3.4956   22.658   2.5016   20.831   2.7168   32.843   6.4139   60.146   3.9691   75.124   7.5630 -14.97795 8.541211 
1 1 1    7   -9   16 o   67.953   1.2814   26.429   0.9965   25.344   1.0104   64.978   6.0237   66.543   1.3268  106.385   4.9475 -39.84253 5.122332 
1 1 1    7   -9   17 o  180.903   0.7027  187.279   1.4548  181.714   1.4754  382.584   8.7405  178.194   0.7235  258.406   2.9555 -80.21194 3.042788 
1 1 1    7   -9   18 o  155.529   1.2357  138.451   2.1996   0.0000   0.0000  138.451   2.1996  ?   ?   155.529   1.2357 0.000000 1.235738 
1 1 1    7   -8    0 o  147.005   3.7117  123.805   6.2446  105.148   7.8962  154.957   10.203  135.407   5.0954  164.355   5.4245 -28.94798 7.442333 
1 1 1    7   -8    3 o  215.249   4.5697  265.483   11.257   0.0000   0.0000  265.483   11.257  ?   ?   215.249   4.5697 0.000000 4.569669 
1 1 1    7   -8    4 o  175.969   4.1725  177.378   8.4029   0.0000   0.0000  177.378   8.4029  ?   ?   175.969   4.1725 0.000000 4.172485 
1 1 1    7   -8    5 f  164.860   4.0635  155.673   7.6668  155.620   7.6941  162.997   91.087  164.832   4.0787  156.910   47.018 7.921555 47.19468 
1 1 1    7   -8    6 o  197.222   3.7201  222.748   8.3967  378.478  105.500  221.755   8.4235  244.813   38.960  196.781   3.7403 48.03149 39.13944 
1 1 1    7   -8    7 o  201.723   2.5782  232.936   5.9520  228.023   8.5110  237.639   8.3268  199.546   3.7268  203.716   3.5715 -4.170166 5.161907 
1 1 1    7   -8    8 o   95.812   3.6400   52.567   3.9913   67.957   5.0694   27.469   6.4740  108.928   4.0665   68.646   8.4169 40.28233 9.347750 
1 1 1    7   -8    9 o  286.696   3.8732  470.721   12.708  484.862   17.347  454.343   18.670  290.875   5.2111  281.522   5.7946 9.351959 7.793137 
1 1 1    7   -8   10 o  193.656   2.0111  214.649   4.4573  203.677   5.1315  248.366   8.9956  188.633   2.3770  208.251   3.7744 -19.61848 4.460476 
1 1 1    7   -8   11 o  193.233   2.1147  213.721   4.6765  240.293   5.9870  172.136   7.4897  204.881   2.5534  173.367   3.7749 31.51392 4.557334 
1 1 1    7   -8   12 o  117.945   2.2714   79.630   3.0660   79.691   3.0696   53.526   63.596  117.990   2.2732  102.842   39.099 15.14822 39.16533 
1 1 1    7   -8   13 o   79.344   6.5253   36.382   5.8728   7.7422   46.427   36.848   5.9204   74.308   31.497   79.853   6.5356 -5.544586 32.16755 
1 1 1    7   -8   14 o  133.376   0.9201  101.801   1.4045   98.294   1.4980  127.281   4.0375  131.057   0.9987  149.105   2.3660 -18.04796 2.568192 
1 1 1    7   -8   15 o  106.857   0.9794   65.345   1.1977   64.523   1.2767   71.379   3.4589  106.182   1.0506  111.645   2.7071 -5.463295 2.903775 
1 1 1    7   -8   17 o  257.183   3.6903  379.157   10.862  379.806   10.972  347.397   76.734  257.399   3.7248  232.404   29.516 24.99519 29.74962 
1 1 1    7   -8   18 o  200.195   1.1651  229.383   2.6693  214.014   2.8936  317.154   6.9149  193.368   1.3075  235.314   2.5677 -41.94653 2.881434 
1 1 1    7   -8   19 o  146.501   1.0659  122.836   1.7871   0.0000   0.0000  122.836   1.7871  ?   ?   146.501   1.0659 0.000000 1.065874 
1 1 1    7   -7    3 o   45.026   9.9709   12.119   5.0025 -11.1726   8.4423   24.723   6.2101   23.596   11.253   65.049   8.5489 -41.45247 14.13213 
1 1 1    7   -7    4 o   40.551   11.783   9.6606   5.7938  -4.1740   8.8663   19.970   7.6540   28.810   12.933   57.815   11.962 -29.00465 17.61720 
1 1 1    7   -7    5 o  142.332   2.5929  115.961   4.2235  114.480   5.8114  117.619   6.1488  141.398   3.5912  143.320   3.7487 -1.921646 5.191332 
1 1 1    7   -7    6 o  402.531   8.5374  930.362   39.330  930.362   39.330   0.0000   0.0000  402.531   8.5374  ?   ?  0.000000 8.537397 
1 1 1    7   -7    7 o  380.292   5.3701  828.659   23.372  672.245   31.358  1024.16   35.057  342.250   8.0057  422.548   7.2494 -80.29877 10.80024 
1 1 1    7   -7    8 o  288.243   5.5649  476.094   18.357  476.094   18.357   0.0000   0.0000  288.243   5.5649  ?   ?  0.000000 5.564895 
1 1 1    7   -7    9 o   17.926   8.5938  -7.2866   5.0645  -1.5395   6.2869 -17.9099   8.5476   25.606   11.221   20.831   10.246 4.775652 15.19488 
1 1 1    7   -7   10 o  691.956   10.869  2754.81   86.074  2822.04  121.880  2687.93  121.574  698.512   15.246  681.549   15.586 16.96295 21.80325 
1 1 1    7   -7   11 o   89.295   3.1522   45.649   3.2214   70.979   4.2705   12.208   4.9069  111.343   3.3514   45.223   9.7666 66.11954 10.32559 
1 1 1    7   -7   12 f  286.694   4.9931  470.945   16.383  472.161   16.585  421.874  105.360  287.060   5.0482  260.732   36.293 26.32730 36.64247 
1 1 1    7   -7   13 o  208.997   1.8423  249.998   4.4066  243.791   5.7019  259.203   6.9436  206.372   2.4142  212.781   2.8514 -6.408783 3.736129 
1 1 1    7   -7   14 o  306.088   5.8235  537.369   20.400   0.0000   0.0000  537.369   20.400  ?   ?   306.088   5.8235 0.000000 5.823513 
1 1 1    7   -7   16 o  151.864   0.6497  131.976   1.1291  122.517   1.3608  152.883   2.0231  146.319   0.8126  163.445   1.0815 -17.12576 1.352825 
1 1 1    7   -7   17 o  271.443   3.2381  422.123   10.059  413.505   13.688  432.240   14.832  268.516   4.4544  274.494   4.7213 -5.977692 6.490938 
1 1 1    7   -7   18 o  155.592   0.6827  138.538   1.2156  135.977   1.2748  164.218   4.0366  154.147   0.7226  169.358   2.0826 -15.21106 2.204423 
1 1 1    7   -7   19 o  128.879   0.7392   95.053   1.0902  107.004   1.1945   35.415   2.6683  136.741   0.7633   78.621   2.9655 58.11942 3.062199 
1 1 1    7   -7   20 o   68.462   26.765   21.976   30.397   0.0000   0.0000   21.976   30.397  ?   ?    68.462   26.765 0.000000 26.76484 
1 1 1    7   -6    0 o  387.288   8.1691  861.647   36.208   0.0000   0.0000  861.647   36.208  ?   ?   387.288   8.1691 0.000000 8.169132 
1 1 1    7   -6    1 o  121.372   3.3160   84.345   4.6061  119.156   7.3152   61.477   5.9291  144.226   4.4319  103.582   5.0016 40.64460 6.682623 
1 1 1    7   -6    2 o  239.387   3.7944  328.157   10.395   0.0000   0.0000  328.157   10.395  ?   ?   239.387   3.7944 0.000000 3.794413 
1 1 1    7   -6    3 o  159.848   2.8926  146.268   5.2916   90.416   6.4844  257.613   9.1555  125.641   4.5096  212.108   3.7716 -86.46648 5.878902 
1 1 1    7   -6    4 o   65.162   9.5790   24.911   6.9304   24.855   6.9589   31.751   76.584   65.077   9.6347  101.790   41.557 -36.71259 42.65904 
1 1 1    7   -6    5 o   89.675   7.4426   46.440   7.5692   99.979   63.285   45.663   7.6239  127.518   39.392   88.903   7.5651 38.61516 40.11197 
1 1 1    7   -6    6 o  279.799   3.6768  448.230   11.774  413.676   15.945  489.665   17.460  268.725   5.1845  292.365   5.2182 -23.63937 7.355851 
1 1 1    7   -6    7 o  106.724   2.2467   65.190   2.7441   67.929   3.1744   57.090   5.4589  108.940   2.5461   99.838   4.7776 9.101601 5.413694 
1 1 1    7   -6    8 o  157.245   1.3725  141.499   2.4699  136.490   2.7659  161.211   5.4874  154.435   1.5649  167.820   2.8571 -13.38495 3.257597 
1 1 1    7   -6    9 o  387.822   5.5413  861.708   24.595  887.196   34.969  836.755   34.599  393.286   7.7691  381.925   7.9157 11.36096 11.09136 
1 1 1    7   -6   10 o  311.745   4.3768  556.545   15.615  591.427   22.346  523.258   21.829  321.251   6.0781  302.153   6.3127 19.09830 8.763179 
1 1 1    7   -6   11 o  535.668   8.1333  1646.45   49.861  1726.06   72.231  1573.98   68.914  547.711   11.523  523.029   11.513 24.68231 16.28899 
1 1 1    7   -6   12 f  216.399   2.2361  268.023   5.5378  273.905   7.9906  262.587   7.6818  218.735   3.1920  214.170   3.1340 4.565140 4.473369 
1 1 1    7   -6   13 o  349.932   7.4169  702.564   29.703  696.143   30.239  878.870  158.458  348.309   7.5859  378.121   37.095 -29.81189 37.86269 
1 1 1    7   -6   14 o  106.523   0.9858   64.935   1.2018   62.480   1.3760   72.830   2.4675  104.489   1.1507  112.805   1.9113 -8.315445 2.230950 
1 1 1    7   -6   15 o  184.138   2.0602  194.079   4.3417  140.546   68.550  194.295   4.3504  146.588   39.825  184.240   2.0632 -37.65260 39.87882 
1 1 1    7   -6   16 o  263.822   4.8521  399.035   14.650  399.035   14.650   0.0000   0.0000  263.822   4.8521  ?   ?  0.000000 4.852084 
1 1 1    7   -6   17 o   34.655   3.2337   6.9389   1.2677   7.8591   1.2925 -16.3498   6.5021   36.914   3.0878   17.047   8.4816 19.86668 9.026218 
1 1 1    7   -6   18 o   14.186   6.7359  -3.6868   2.9586  -0.4280   3.2885 -17.5264   6.7769   19.016   8.2264   17.214   8.5799 1.802341 11.88651 
1 1 1    7   -6   19 o  116.545   3.5599   77.854   4.7482   0.0000   0.0000   77.854   4.7482  ?   ?   116.545   3.5599 0.000000 3.559882 
1 1 1    7   -6   20 o   84.994   1.1609   41.346   1.1293   41.914   1.1551   29.067   5.3686   85.576   1.1794   70.727   6.7129 14.84940 6.815759 
1 1 1    7   -6   21 o  170.710   2.4886  166.926   4.8619   0.0000   0.0000  166.926   4.8619  ?   ?   170.710   2.4886 0.000000 2.488558 
1 1 1    7   -5    1 o  262.649   3.5366  394.977   10.631  361.280   14.481  434.368   15.656  251.120   5.0386  275.357   4.9682 -24.23666 7.076052 
1 1 1    7   -5    2 o  190.463   2.7801  207.650   6.0600  184.066   7.7353  245.125   9.7507  179.296   3.7697  206.895   4.1180 -27.59972 5.582889 
1 1 1    7   -5    3 o  344.907   4.7891  681.362   18.904  589.813   25.788  787.704   27.793  320.728   7.0256  370.697   6.5513 -49.96817 9.606142 
1 1 1    7   -5    4 o  408.730   8.2946  958.510   38.800  960.734   39.685  910.307  184.773  409.180   8.4744  383.611   42.818 25.56961 43.64838 
1 1 1    7   -5    5 o  538.154   11.920  1665.99   73.413  1748.04  310.007  1661.11   75.563  524.815   52.311  537.278   12.289 -12.46222 53.73495 
1 1 1    7   -5    6 o  447.701   6.6309  1148.77   33.975  1165.04   48.175  1132.68   47.922  450.507   9.3438  444.194   9.4268 6.312897 13.27295 
1 1 1    7   -5    7 o  102.453   1.8384   60.072   2.1556   59.446   2.8133   60.962   3.3544  101.913   2.4121  103.201   2.8401 -1.287224 3.726168 
1 1 1    7   -5    8 o  186.972   1.4958  200.057   3.2007  219.286   4.8804  185.546   4.2397  195.742   2.1786  180.057   2.0574 15.68576 2.996557 
1 1 1    7   -5    9 o  621.851   10.252  2220.98   72.963  2254.44  103.469  2187.89  102.903  625.378   14.457  616.036   14.596 9.341919 20.54341 
1 1 1    7   -5   10 f  244.793   2.8861  343.001   8.0855  324.949   11.245  362.321   11.634  238.227   4.1247  251.557   4.0409 -13.32924 5.774240 
1 1 1    7   -5   11 o  172.475   1.0022  170.229   1.9783  183.171   2.7222  155.744   2.8799  178.908   1.3295  164.969   1.5254 13.93924 2.023458 
1 1 1    7   -5   12 o  384.661   5.4425  847.659   23.959  742.119   32.907  966.732   34.953  359.680   7.9941  410.587   7.4384 -50.90634 10.91952 
1 1 1    7   -5   13 o  237.283   2.7625  322.284   7.5017  326.372   10.326  317.715   10.916  238.750   3.7793  235.552   4.0493 3.198105 5.538954 
1 1 1    7   -5   14 o  100.534   1.1576   57.839   1.3319   57.870   1.3329   37.109   34.340  100.561   1.1582   83.169   29.173 17.39254 29.19636 
1 1 1    7   -5   15 o  227.826   2.9645  297.156   7.7294  297.155   7.7724  297.249   73.594  227.825   2.9810  220.887   29.879 6.938629 30.02735 
1 1 1    7   -5   16 o  145.935   0.8029  121.873   1.3410  130.861   1.4976   85.506   3.0124  151.220   0.8653  122.221   2.1536 28.99884 2.320977 
1 1 1    7   -5   17 o  125.049   0.8060   89.486   1.1535   91.876   1.1990   59.762   4.2282  126.708   0.8268  102.139   3.6171 24.56913 3.710424 
1 1 1    7   -5   18 o  140.059   2.9455  112.352   4.7214  -8.5900  107.531  112.585   4.7259   98.729   44.615  140.205   2.9453 -41.47575 44.71163 
1 1 1    7   -5   19 o  146.494   0.7325  122.811   1.2281  121.420   1.2710  142.394   4.7696  145.662   0.7624  157.680   2.6431 -12.01830 2.750827 
1 1 1    7   -5   20 o  126.076   0.8247   90.966   1.1900  119.058   1.4433   31.323   2.1030  144.236   0.8743   73.954   2.4847 70.28162 2.634066 
1 1 1    7   -5   21 o  253.937   4.0878  369.956   11.880  369.449   11.989  397.531   88.347  253.756   4.1282  243.126   32.570 10.62962 32.83067 
1 1 1    7   -4    1 o  348.161   5.7901  694.567   23.071   0.0000   0.0000  694.567   23.071  ?   ?   348.161   5.7901 0.000000 5.790085 
1 1 1    7   -4    2 f   21.540   9.5923  -1.9120   4.7739  -1.2161   6.6312  -2.6606   6.8781   26.693   11.615   25.915   11.529 0.7785664 16.36514 
1 1 1    7   -4    3 o  371.388   5.0059  789.968   21.277  690.835   29.033  904.985   31.272  347.129   7.3080  397.349   6.8768 -50.21939 10.03483 
1 1 1    7   -4    4 o  337.857   6.7371  654.189   26.050  653.112   26.484  686.231  144.493  337.570   6.8552  336.223   38.231 1.347107 38.84067 
1 1 1    7   -4    5 f  122.955   2.8851   86.533   4.0598   69.100   51.154   86.643   4.0726  109.112   35.624  123.034   2.8923 -13.92183 35.74139 
1 1 1    7   -4    6 o  108.562   1.6897   67.448   2.0994   76.614   2.8082   55.834   3.1610  115.701   2.1208   98.767   2.7965 16.93450 3.509709 
1 1 1    7   -4    7 o  148.510   0.8355  126.209   1.4201  138.200   1.9827  113.576   2.0350  155.404   1.1148  140.880   1.2622 14.52428 1.683972 
1 1 1    7   -4    8 o  487.331   7.3948  1361.35   41.243  1360.30   58.222  1362.41   58.431  486.720   10.452  487.094   10.482 -0.3740845 14.80257 
1 1 1    7   -4    9 o   98.397   1.1757   55.406   1.3240   47.857   1.7045   66.887   2.1022   91.447   1.6287  108.110   1.6991 -16.66292 2.353612 
1 1 1    7   -4   10 o  348.933   4.9763  697.273   19.872  712.389   28.186  682.333   28.022  352.558   6.9856  345.031   7.0964 7.526062 9.957788 
1 1 1    7   -4   11 o  141.225   0.8579  114.131   1.3866  108.021   1.5565  137.620   3.0519  137.392   0.9899  155.073   1.7196 -17.68059 1.984212 
1 1 1    7   -4   12 o  443.329   6.5778  1126.37   33.374  1110.89   47.039  1142.06   47.358  439.933   9.3427  446.072   9.2766 -6.138763 13.16588 
1 1 1    7   -4   13 o  353.503   4.8820  715.716   19.751  711.596   27.755  719.943   28.113  352.328   6.8832  354.384   6.9316 -2.055817 9.768598 
1 1 1    7   -4   14 o  126.494   0.8312   91.563   1.2033  102.946   1.6376   78.207   1.7739  134.125   1.0669  116.902   1.3259 17.22313 1.701826 
1 1 1    7   -4   15 o  249.702   2.8518  356.928   8.1497  365.988   11.319  347.176   11.743  252.809   3.9123  246.214   4.1675 6.595169 5.716135 
1 1 1    7   -4   16 o  229.167   3.0342  300.680   7.9579  300.680   7.9579   0.0000   0.0000  229.167   3.0342  ?   ?  0.000000 3.034235 
1 1 1    7   -4   17 o  191.330   0.7352  209.484   1.6099  208.064   1.6700  228.174   6.0585  190.680   0.7653  199.636   2.6517 -8.955872 2.759931 
1 1 1    7   -4   18 o  121.553   0.8741   84.553   1.2159   84.116   1.2838   88.368   3.7896  121.238   0.9253  124.229   2.6655 -2.990952 2.821517 
1 1 1    7   -4   19 o   80.085   1.1372   36.706   1.0423   36.905   1.0651   32.196   5.0587   80.302   1.1590   74.623   5.9734 5.678825 6.084812 
1 1 1    7   -4   20 o  131.804   0.8733   99.419   1.3174   99.241   1.4067  100.691   3.7564  131.685   0.9334  132.597   2.4753 -0.9123840 2.645482 
1 1 1    7   -4   21 o  123.610   0.9681   87.446   1.3696   98.899   1.6740   64.258   2.3819  131.453   1.1127  105.938   1.9646 25.51514 2.257832 
1 1 1    7   -4   22 o  265.014   5.1075  403.685   15.491   0.0000   0.0000  403.685   15.491  ?   ?   265.014   5.1075 0.000000 5.107534 
1 1 1    7   -3    0 o  203.233   2.3727  236.402   5.5187  201.377   7.4541  278.889   8.2099  187.552   3.4728  220.721   3.2501 -33.16954 4.756385 
1 1 1    7   -3    1 o  276.189   3.6322  436.700   11.481  404.092   15.767  473.503   16.750  265.614   5.1867  287.528   5.0904 -21.91394 7.267335 
1 1 1    7   -3    2 o  309.762   3.9396  549.344   13.966  498.886   19.233  605.632   20.314  295.111   5.6946  325.168   5.4586 -30.05707 7.888244 
1 1 1    7   -3    3 o  200.512   1.7468  230.085   4.0085  204.796   5.1132  270.410   6.4568  189.164   2.3619  217.361   2.5956 -28.19695 3.509372 
1 1 1    7   -3    4 o   49.265   8.6664   14.329   4.7079   14.295   4.7301   17.981   48.588   49.197   8.7203   81.909   33.229 -32.71192 34.35463 
1 1 1    7   -3    5 o  362.488   6.9651  752.952   28.895  702.783  143.315  755.078   29.501  341.858   37.233  362.989   7.1013 -21.13095 37.90408 
1 1 1    7   -3    6 o  172.135   1.1187  169.560   2.2038  183.950   3.6150  161.050   2.7801  179.286   1.7618  167.758   1.4480 11.52817 2.280559 
1 1 1    7   -3    7 o  187.745   1.4578  201.712   3.1324  194.343   4.5093  208.585   4.3545  184.277   2.1381  190.912   1.9930 -6.634094 2.922968 
1 1 1    7   -3    8 o  236.379   2.6726  319.797   7.2301  341.993   10.340  298.562   10.114  244.421   3.6965  228.370   3.8696 16.05127 5.351423 
1 1 1    7   -3    9 o  320.393   4.3236  587.723   15.853  619.908   22.671  556.924   22.177  328.964   6.0218  311.794   6.2151 17.17004 8.653848 
1 1 1    7   -3   10 o  180.194   0.9101  185.806   1.8769  186.578   2.0846  182.501   4.3132  180.568   1.0087  178.574   2.1105 1.993286 2.339192 
1 1 1    7   -3   11 o  153.130   0.7444  134.182   1.3045  128.388   1.5211  150.293   2.5365  149.787   0.8874  162.059   1.3676 -12.27229 1.630248 
1 1 1    7   -3   12 o  404.740   6.1315  938.538   28.402  1039.83   40.914  844.328   39.457  425.795   8.3961  383.621   8.9873 42.17450 12.29898 
1 1 1    7   -3   13 o  323.046   4.5253  597.593   16.731  587.009   23.439  608.587   23.889  320.059   6.3990  325.888   6.4051 -5.829071 9.053872 
1 1 1    7   -3   14 f  259.007   2.9491  384.001   8.7418  395.657   12.003  370.833   12.757  262.873   3.9897  254.477   4.3803 8.395798 5.924981 
1 1 1    7   -3   15 o   91.297   1.1874   47.698   1.2407   48.504   1.2938   38.495   4.3729   92.064   1.2280   81.847   4.6879 10.21707 4.846035 
1 1 1    7   -3   16 o  156.802   0.8037  140.697   1.4423  144.012   1.6070  126.959   3.2713  158.638   0.8851  148.939   1.9192 9.699142 2.113456 
1 1 1    7   -3   17 o  179.412   0.8034  184.199   1.6495  181.699   1.7082  218.698   6.3459  178.190   0.8377  195.446   2.8370 -17.25589 2.958121 
1 1 1    7   -3   18 o   73.927   1.4093   31.278   1.1923   30.409   1.2212   49.022   5.5165   72.891   1.4639   92.304   5.2437 -19.41312 5.444210 
1 1 1    7   -3   19 o  122.290   0.8713   85.583   1.2194   85.725   1.2687   83.850   4.4174  122.392   0.9057  120.986   3.1903 1.405518 3.316413 
1 1 1    7   -3   20 o  242.077   2.5266  335.605   6.9998  310.283   8.7375  380.974   11.695  232.701   3.2809  257.769   3.9645 -25.06790 5.146017 
1 1 1    7   -3   21 o  119.510   1.1478   81.746   1.5699   84.382   1.7114   67.748   3.9433  121.421   1.2316  108.728   3.1690 12.69300 3.399922 
1 1 1    7   -3   22 o  297.640   4.0537  508.336   13.808  543.997   19.703  473.914   19.358  307.518   5.5983  286.945   5.8946 20.57333 8.129420 
1 1 1    7   -3   23 o  148.161   2.4841  125.764   4.2120  180.217   10.229  114.646   4.6221  177.027   5.0488  141.433   2.8555 35.59378 5.800419 
1 1 1    7   -2    0 o  280.891   3.7524  451.696   12.063  447.100   17.067  456.284   17.051  279.391   5.3378  282.249   5.2786 -2.857635 7.507052 
1 1 1    7   -2    1 o  679.401   10.918  2651.00   84.893  2589.51  119.310  2714.06  120.817  670.214   15.555  686.200   15.384 -15.98517 21.87766 
1 1 1    7   -2    2 o  274.087   3.4350  430.023   10.775  415.604   15.169  444.708   15.308  269.404   4.9199  278.682   4.7997 -9.277954 6.873356 
1 1 1    7   -2    3 o  220.062   2.2515  277.154   5.6704  301.048   8.3349  256.565   7.7368  229.337   3.1756  211.716   3.1931 17.62076 4.503353 
1 1 1    7   -2    4 o  330.007   5.8765  623.751   22.194  626.983   22.618  539.964  115.160  330.856   5.9734  300.866   34.044 29.99033 34.56419 
1 1 1    7   -2    5 o  648.838   14.598  2422.33  108.401  2550.23  435.819  2413.89  111.918  635.920   60.617  647.583   15.101 -11.66223 62.46976 
1 1 1    7   -2    6 o  388.104   5.7206  862.641   25.409  887.064   36.101  838.666   35.769  393.399   8.0184  382.505   8.1709 10.89453 11.44806 
1 1 1    7   -2    7 o  264.877   3.3626  401.591   10.193  396.468   14.340  406.823   14.493  263.143   4.7615  266.558   4.7507 -3.414673 6.726190 
1 1 1    7   -2    8 o  329.169   4.8771  620.409   18.373  619.381   25.986  621.438   25.980  328.792   6.9058  329.338   6.8930 -0.5460815 9.757201 
1 1 1    7   -2    9 f  261.075   3.1198  390.135   9.3216  407.792   13.155  372.328   13.211  266.886   4.3069  255.010   4.5266 11.87575 6.248182 
1 1 1    7   -2   10 o  156.681   0.8266  140.478   1.4823  132.246   1.5268  275.430   6.1816  152.020   0.8776  219.374   2.4622 -67.35301 2.613874 
1 1 1    7   -2   11 o  430.696   8.7350  1063.84   43.056  1063.84   43.056   0.0000   0.0000  430.696   8.7350  ?   ?  0.000000 8.735032 
1 1 1    7   -2   12 o  136.283   0.7735  106.282   1.2064   96.717   1.4938  124.216   2.0454  130.005   1.0040  147.331   1.2131 -17.32610 1.574684 
1 1 1    7   -2   13 o  518.207   7.7627  1539.67   46.038  1569.61   65.158  1509.83   65.056  522.724   10.892  512.637   11.089 10.08734 15.54311 
1 1 1    7   -2   14 o  175.858   0.7995  176.971   1.6090  173.137   1.6845  216.863   5.4342  173.943   0.8462  194.654   2.4394 -20.71147 2.581975 
1 1 1    7   -2   15 o  318.984   4.1974  582.649   15.323  526.665   20.789  649.246   22.674  303.163   5.9918  336.608   5.8857 -33.44510 8.399048 
1 1 1    7   -2   16 o  196.852   0.8965  221.751   2.0196  222.863   2.1391  212.618   6.1287  197.345   0.9471  192.725   2.7787 4.619720 2.935642 
1 1 1    7   -2   17 o  188.871   0.8265  204.134   1.7866  210.803   1.9107  157.747   5.0390  191.931   0.8699  166.000   2.6524 25.93129 2.791379 
1 1 1    7   -2   18 o  150.586   0.7233  129.764   1.2465  130.170   1.4288  128.471   2.5500  150.820   0.8278  149.824   1.4872 0.9964447 1.702018 
1 1 1    7   -2   19 o  207.743   1.3315  247.000   3.1656  247.888   3.6215  244.124   6.5174  208.111   1.5206  206.471   2.7581 1.639893 3.149497 
1 1 1    7   -2   20 o   69.579   2.2613   27.720   1.8007   26.182   1.9202   38.929   5.1845   67.617   2.4814   82.142   5.5475 -14.52457 6.077228 
1 1 1    7   -2   21 o  184.129   2.8103  194.228   5.9221   0.0000   0.0000  194.228   5.9221  ?   ?   184.129   2.8103 0.000000 2.810317 
1 1 1    7   -2   22 o   94.655   3.0607   51.350   3.3156   85.223   5.5093   32.114   4.1516  121.879   3.9497   74.606   4.8894 47.27248 6.285427 
1 1 1    7   -2   23 o  157.913   2.5621  142.875   4.6302  170.170   9.4453  134.241   5.3124  172.064   4.7965  153.028   3.0333 19.03612 5.675175 
1 1 1    7   -1    0 o  257.192   3.4072  378.643   10.029  392.845   14.360  365.120   14.012  261.927   4.7905  252.513   4.8487 9.413910 6.816094 
1 1 1    7   -1    1 o  409.474   5.9630  960.378   27.944  969.212   39.625  951.639   39.413  411.155   8.4211  407.407   8.4531 3.747375 11.93186 
1 1 1    7   -1    2 f  448.486   6.7863  1152.34   34.832  1159.72   49.347  1145.02   49.173  449.655   9.5893  446.791   9.6166 2.863861 13.58066 
1 1 1    7   -1    3 o  668.128   10.286  2561.06   78.653  2559.98  111.386  2562.14  111.077  667.109   14.589  667.401   14.543 -0.2920532 20.59941 
1 1 1    7   -1    4 o  389.700   7.5162  870.190   33.522  874.402   34.340  784.900  154.523  390.630   7.6812  362.458   37.807 28.17169 38.57986 
1 1 1    7   -1    5 f  439.317   6.3762  1105.45   32.058  1140.71   45.029  1069.20   45.651  446.074   8.8204  431.828   9.2372 14.24570 12.77205 
1 1 1    7   -1    6 o  365.398   7.2723  764.960   30.411  746.870  149.830  765.737   31.058  353.671   37.593  365.574   7.4233 -11.90332 38.31921 
1 1 1    7   -1    7 o  370.933   4.9041  787.783   20.819  836.428   29.899  742.000   29.006  382.110   6.8370  359.883   7.0426 22.22711 9.815411 
1 1 1    7   -1    8 f  121.596   1.0734   84.610   1.4938   83.301   1.7406   88.269   2.9102  120.651   1.2606  124.193   2.0475 -3.542198 2.404442 
1 1 1    7   -1    9 o  285.871   3.8274  467.809   12.522  484.091   17.727  451.594   17.690  290.752   5.3273  280.817   5.5045 9.935516 7.660273 
1 1 1    7   -1   10 f   71.779   2.2466   29.486   1.8455   30.564   2.0691   25.293   4.0823   73.077   2.4740   66.235   5.4333 6.841927 5.969986 
1 1 1    7   -1   11 o  525.802   8.0653  1584.89   48.533  1544.52   68.323  1626.00   68.955  518.576   11.512  532.111   11.323 -13.53503 16.14749 
1 1 1    7   -1   12 o  348.850   5.1413  696.917   20.526  728.405   29.153  665.957   28.906  356.515   7.1450  340.871   7.4098 15.64410 10.29349 
1 1 1    7   -1   13 o  221.658   2.1354  281.188   5.4169  278.987   6.9957  284.483   8.5604  220.778   2.7687  222.929   3.3553 -2.151276 4.350123 
1 1 1    7   -1   14 o  325.517   4.0626  606.680   15.135  573.882   20.751  643.950   22.121  316.509   5.7288  335.272   5.7652 -18.76328 8.127574 
1 1 1    7   -1   15 o  238.529   2.6221  325.658   7.1579  318.558   9.3612  335.654   11.107  235.891   3.4675  242.120   4.0083 -6.228699 5.300028 
1 1 1    7   -1   16 o   37.350   4.8953   8.1276   2.0421   1.5596   2.2130   45.791   5.2994   19.407   7.3138   89.250   5.2108 -69.84330 8.980254 
1 1 1    7   -1   17 o  140.512   0.9695  112.984   1.5590  115.065   1.6573   96.986   4.5943  141.800   1.0213  130.155   3.0843 11.64539 3.248988 
1 1 1    7   -1   18 o  159.394   0.7797  145.389   1.4223  145.111   1.5347  147.081   3.7859  159.241   0.8421  160.298   2.0637 -1.057144 2.228872 
1 1 1    7   -1   19 o  287.206   3.8481  472.664   12.648  505.164   17.810  439.591   17.966  296.740   5.2443  276.752   5.6724 19.98822 7.725256 
1 1 1    7   -1   20 o  110.564   1.1192   69.962   1.4162   72.144   1.5375   57.740   3.6384  112.274   1.1965  100.391   3.1668 11.88296 3.385327 
1 1 1    7   -1   21 o  162.316   2.8550  150.941   5.3035   51.928   62.362  151.662   5.3228   96.026   38.088  162.704   2.8585 -66.67770 38.19538 
1 1 1    7   -1   22 o  129.238   3.2732   95.749   4.8413   14.117   60.915   96.268   4.8566   80.462   35.102  129.588   3.2747 -49.12539 35.25435 
1 1 1    7   -1   23 o  132.639   5.8844  101.355   8.9325  101.408   8.9644   93.957  105.933  132.671   5.9040  111.341   47.399 21.32986 47.76538 
1 1 1    7   -1   24 o  109.747   52.202   92.319  179.231   0.0000   0.0000   92.319  179.231  ?   ?   109.747   52.202 0.000000 52.20243 
1 1 1    7    0    0 o  406.237   6.2163  945.306   28.901  939.405   40.858  951.214   40.886  404.756   8.8203  407.297   8.7713 -2.540802 12.43913 
1 1 1    7    0    1 o  411.608   6.3101  970.439   29.725  1012.61   42.435  929.816   41.651  420.257   8.8229  402.691   9.0376 17.56543 12.63017 
1 1 1    7    0    2 o  471.947   6.9744  1276.02   37.670  1258.85   53.189  1293.29   53.359  468.484   9.9204  474.862   9.8184 -6.377594 13.95761 
1 1 1    7    0    3 o  620.722   9.2119  2209.04   65.440  2232.61   92.761  2185.69   92.333  623.425   13.001  616.825   13.080 6.599976 18.44202 
1 1 1    7    0    4 o  213.133   2.6221  259.977   6.3959  260.269   6.4256  228.720   66.571  213.252   2.6328  195.669   30.742 17.58360 30.85430 
1 1 1    7    0    5 o  405.781   8.5826  943.739   39.857  939.447   40.765  1036.86  189.890  404.841   8.7985  416.582   40.335 -11.74118 41.28302 
1 1 1    7    0    6 o  222.297   2.4255  282.807   6.1706  159.103   61.666  284.059   6.2017  161.768   34.369  222.788   2.4323 -61.02049 34.45510 
1 1 1    7    0    7 o  440.065   10.301  1110.76   51.881  1466.39  251.762  1094.99   53.019  493.465   45.077  436.899   10.604 56.56622 46.30758 
1 1 1    7    0    9 o  218.999   2.4813  274.483   6.2189  274.483   6.2189   0.0000   0.0000  218.999   2.4813  ?   ?  0.000000 2.481265 
1 1 1    7    0   10 o  303.020   3.8860  525.625   13.476  553.823   19.172  498.086   18.947  310.987   5.3868  294.914   5.6135 16.07300 7.780057 
1 1 1    7    0   11 o  380.439   4.9514  828.751   21.558  837.014   30.437  820.434   30.538  382.209   6.9583  378.397   7.0518 3.811096 9.906850 
1 1 1    7    0   12 o  443.288   6.4611  1125.79   32.778  1133.97   46.269  1117.54   46.443  444.638   9.0926  441.394   9.1937 3.243683 12.93060 
1 1 1    7    0   13 o  233.170   2.3956  311.165   6.3928  308.091   8.3567  315.501   9.9259  232.001   3.1474  234.761   3.6944 -2.760101 4.853308 
1 1 1    7    0   14 f  456.426   7.1836  1194.12   37.524  1216.84   53.108  1171.48   53.026  460.366   10.080  451.677   10.258 8.688934 14.38175 
1 1 1    7    0   15 o  193.628   1.5507  214.558   3.4364  208.539   3.9489  233.337   6.9751  190.890   1.8076  201.899   3.0187 -11.00912 3.518504 
1 1 1    7    0   16 o  141.722   0.8835  114.937   1.4330  110.036   1.4822  185.009   5.6049  138.668   0.9340  179.781   2.7241 -41.11314 2.879776 
1 1 1    7    0   17 o  280.440   3.5569  450.331   11.416  465.397   15.803  433.888   16.509  285.013   4.8448  275.167   5.2424 9.845734 7.138289 
1 1 1    7    0   18 o  164.596   2.3531  155.084   4.4325  154.312   75.958  155.087   4.4401  152.559   42.120  164.597   2.3571 -12.03754 42.18591 
1 1 1    7    0   19 o  233.977   3.8373  313.683   10.275  322.784   90.537  313.564   10.342  222.329   36.874  233.930   3.8630 -11.60080 37.07607 
1 1 1    7    0   20 o  228.535   4.2821  299.509   11.200   0.0000   0.0000  299.509   11.200  ?   ?   228.535   4.2821 0.000000 4.282102 
1 1 1    7    0   21 o   88.564   3.4286   44.960   3.4751   45.028   3.4841   31.791   48.472   88.631   3.4348   82.680   33.313 5.951118 33.48933 
1 1 1    7    0   22 o  112.393   2.7904   72.382   3.5893   83.560   5.8908   65.782   4.5265  120.652   4.2662  107.093   3.6932 13.55939 5.642746 
1 1 1    7    0   23 o   15.938   7.9334 -14.3441   5.7133  -9.8238   10.026 -16.5180   6.9527   27.113   12.728   17.896   8.8816 9.216986 15.52065 
1 1 1    7    0   24 o  149.664   2.4376  128.355   4.1752  108.710   15.193  129.959   4.3423  135.955   9.8311  150.589   2.5196 -14.63437 10.14880 
1 1 1    7    1    0 o   19.637   9.5986 -13.6899   7.1504 -13.6899   7.1504   0.0000   0.0000   19.637   9.5986  ?   ?  0.000000 9.598600 
1 1 1    7    1    1 o  401.319   5.9137  922.362   27.161  941.252   38.631  903.896   38.196  405.245   8.3296  397.117   8.4042 8.128632 11.83270 
1 1 1    7    1    2 o  254.201   2.7827  369.826   8.0956  365.684   11.277  374.231   11.629  252.752   3.8985  255.687   3.9741 -2.935120 5.566995 
1 1 1    7    1    3 f  295.752   3.8607  500.683   13.067  490.370   18.292  511.431   18.674  292.642   5.4617  298.861   5.4597 -6.218536 7.722629 
1 1 1    7    1    4 f  454.356   6.5602  1182.37   34.112  1209.21   48.379  1155.84   48.106  459.280   9.2041  449.017   9.3614 10.26251 13.12822 
1 1 1    7    1    5 o  557.049   11.950  1780.92   76.185  1783.43   78.619  1742.30  308.553  557.388   12.325  535.481   50.963 21.90729 52.43245 
1 1 1    7    1    6 o  417.672   8.2392  999.657   39.384  1001.47   40.333  962.371  182.644  418.038   8.4303  401.583   40.283 16.45468 41.15596 
1 1 1    7    1    7 o  124.631   0.8464   88.884   1.2072   95.432   1.6443   81.229   1.7780  129.139   1.1126  119.142   1.3040 9.997200 1.714133 
1 1 1    7    1    8 o  273.918   4.7713  429.562   14.957  424.463  104.415  429.669   15.113  266.701   35.058  273.951   4.8205 -7.250000 35.38831 
1 1 1    7    1    9 o  287.211   5.2755  472.333   17.340  457.384  108.023  472.729   17.568  276.877   34.863  287.329   5.3426 -10.45181 35.27033 
1 1 1    7    1   10 o  245.995   2.6100  346.334   7.3480  364.143   10.511  329.309   10.277  252.221   3.6413  239.852   3.7437 12.36908 5.222502 
1 1 1    7    1   11 o  684.402   10.573  2688.17   82.815  2765.82  117.289  2610.97  116.949  693.253   14.783  673.466   15.173 19.78796 21.18425 
1 1 1    7    1   12 o  335.051   6.8964  643.228   26.444   0.0000   0.0000  643.228   26.444  ?   ?   335.051   6.8964 0.000000 6.896391 
1 1 1    7    1   13 o  206.567   1.6841  244.189   3.9812  240.925   4.8654  250.803   6.9260  205.177   2.0720  209.328   2.8911 -4.151230 3.556882 
1 1 1    7    1   14 o  319.101   6.1562  583.393   22.482  630.607  139.063  582.126   22.782  322.325   38.457  318.748   6.2452 3.576965 38.96119 
1 1 1    7    1   15 o  334.474   6.4473  641.135   24.680  601.615  141.396  642.377   25.064  312.961   40.422  334.790   6.5416 -21.82947 40.94798 
1 1 1    7    1   16 o  323.903   6.4568  601.387   23.935  645.416  148.818  600.218   24.251  322.518   41.265  323.580   6.5485 -1.061523 41.78101 
1 1 1    7    1   17 o  207.112   1.7143  245.495   4.0635  239.948   4.7422  260.820   7.8821  204.752   2.0237  213.438   3.2268 -8.685333 3.808908 
1 1 1    7    1   18 o  305.894   5.4873  536.520   19.210  536.923   19.529  524.493  106.661  305.999   5.5766  291.172   32.566 14.82751 33.03970 
1 1 1    7    1   19 o  141.289   1.0360  114.242   1.6752  115.995   1.7957  102.476   4.6518  142.368   1.1021  133.766   3.0387 8.602051 3.232339 
1 1 1    7    1   20 o  254.466   3.0465  370.941   8.8722  377.820   12.345  363.591   12.760  256.688   4.2023  251.779   4.4282 4.908859 6.104748 
1 1 1    7    1   21 o   92.584   2.9658   49.114   3.1425   78.431   4.2995   15.491   4.6044  116.984   3.2114   51.167   8.1354 65.81738 8.746296 
1 1 1    7    1   22 o   72.964   4.8719   30.727   4.0449  -0.2317   6.7188   48.326   5.0657   27.580   11.844   91.580   4.8506 -63.99977 12.79863 
1 1 1    7    1   23 o   58.329   7.0626   19.947   4.6186   35.964   8.6154   13.488   5.4712   77.910   9.8848   47.139   10.419 30.77170 14.36174 
1 1 1    7    1   24 o  172.051   2.7335  169.699   5.3824  137.925   14.698  174.620   5.7841  153.711   8.3870  174.508   2.8962 -20.79649 8.873000 
1 1 1    7    2    0 o  551.633   8.0400  1743.88   50.758  1801.59   72.298  1687.80   71.277  560.280   11.275  542.268   11.485 18.01215 16.09473 
1 1 1    7    2    1 o  236.671   31.982  333.247   84.406  333.247   84.406   0.0000   0.0000  236.671   31.982  ?   ?  0.000000 31.98168 
1 1 1    7    2    2 o  991.846   16.666  5662.68  189.174  5812.90  269.085  5515.88  266.008  1002.02   23.465  975.914   23.817 26.10724 33.43401 
1 1 1    7    2    3 f  201.597   1.9047  232.579   4.3945  229.412   6.1233  235.941   6.3105  200.213   2.6724  203.042   2.7157 -2.828537 3.810051 
1 1 1    7    2    4 f  689.028   11.096  2723.51   87.500  2615.26  123.113  2834.00  124.383  674.298   15.953  702.037   15.481 -27.73944 22.23012 
1 1 1    7    2    5 o  822.297   18.319  3895.33  172.394  3895.33  172.394   0.0000   0.0000  822.297   18.319  ?   ?  0.000000 18.31875 
1 1 1    7    2    6 o  529.558   12.429  1609.68   75.324  1586.11   77.220  2072.04  341.999  525.612   12.837  584.375   51.669 -58.76324 53.24017 
1 1 1    7    2    7 o  232.393   2.9745  309.095   7.9110  309.619   7.9615  268.235   70.344  232.589   2.9909  212.661   29.715 19.92845 29.86486 
1 1 1    7    2    8 o  246.470   4.1620  347.740   11.740  346.456   11.836  425.611   92.161  246.013   4.2040  268.458   30.540 -22.44431 30.82820 
1 1 1    7    2    9 o  125.930   0.8573   90.747   1.2356   88.310   1.4567   96.997   2.3325  124.227   1.0246  130.192   1.5655 -5.964973 1.870964 
1 1 1    7    2   10 o  169.292   0.8177  164.002   1.5842  165.531   1.7727  157.935   3.5306  170.079   0.9107  166.126   1.8570 3.953629 2.068303 
1 1 1    7    2   11 o  142.477   0.7946  116.162   1.2957  128.201   1.7115  100.000   1.9831  149.677   0.9992  132.192   1.3108 17.48503 1.648167 
1 1 1    7    2   12 o  662.084   10.299  2515.77   78.034  2468.39  110.055  2563.68  110.662  654.826   14.685  667.399   14.488 -12.57275 20.62935 
1 1 1    7    2   13 o  360.131   7.5988  743.425   31.319  738.058   31.931  879.450  160.742  358.814   7.7757  382.628   37.177 -23.81458 37.98115 
1 1 1    7    2   14 o  200.435   2.0459  229.920   4.6930  229.964   4.7051  221.299   65.541  200.455   2.0509  191.466   30.968 8.988251 31.03559 
1 1 1    7    2   15 o  226.449   2.6703  293.511   6.9204  293.953   6.9563  251.084   68.170  226.620   2.6822  204.159   30.077 22.46045 30.19677 
1 1 1    7    2   16 o   65.861   3.1031   24.832   2.3389   24.373   2.5982   26.791   5.3717   65.153   3.4972   67.996   7.0031 -2.842911 7.827793 
1 1 1    7    2   17 o  140.298   0.9279  112.639   1.4898  115.888   1.5883   88.853   4.2979  142.306   0.9752  124.580   3.0145 17.72586 3.168279 
1 1 1    7    2   18 o  396.636   5.6552  902.179   25.671  921.392   36.163  882.664   36.446  400.428   7.8911  391.872   8.1266 8.555573 11.32748 
1 1 1    7    2   19 o  147.699   0.9597  124.841   1.6222  132.104   1.7364   75.016   4.5481  151.934   0.9986  114.434   3.4728 37.49982 3.613513 
1 1 1    7    2   20 o  151.640   1.0106  131.597   1.7538  137.378   1.9749  110.031   3.8145  154.932   1.1138  138.618   2.4045 16.31430 2.649940 
1 1 1    7    2   21 o  115.257   2.0748   76.065   2.7367   60.374   3.3045  110.326   4.8830  102.655   2.8128  138.752   3.0750 -36.09733 4.167404 
1 1 1    7    2   22 o   73.355   4.9594   31.070   4.1390   15.601   7.2024   38.698   5.0576   50.515   12.521   81.836   5.4309 -31.32079 13.64822 
1 1 1    7    2   23 o   69.332   6.5850   28.007   5.1623   25.232   9.4341   29.193   6.1675   64.100   13.296   70.557   7.7665 -6.456940 15.39809 
1 1 1    7    2   24 o  131.961   3.5010   99.961   5.2874   78.230   13.875  103.653   5.7189  114.792   10.684  134.348   3.7195 -19.55628 11.31303 
1 1 1    7    3    0 o  858.504   13.812  4235.24  135.709  4329.40  192.728  4142.64  191.123  866.215   19.441  847.228   19.711 18.98712 27.68563 
1 1 1    7    3    1 o  877.908   14.197  4429.10  142.638  4642.74  203.111  4221.22  200.359  897.036   19.784  855.097   20.474 41.93915 28.47101 
1 1 1    7    3    2 o  178.223   2.0315  181.773   4.1436  180.304   60.725  181.780   4.1533  173.142   31.818  178.226   2.0362 -5.083908 31.88307 
1 1 1    7    3    3 o  290.911   5.5559  484.571   18.497  484.571   18.497   0.0000   0.0000  290.911   5.5559  ?   ?  0.000000 5.555872 
1 1 1    7    3    4 o  552.212   12.116  1750.00   76.568  1750.00   76.568   0.0000   0.0000  552.212   12.116  ?   ?  0.000000 12.11555 
1 1 1    7    3    5 o  448.777   6.7344  1153.49   34.588  1123.94   48.575  1183.89   49.262  442.789   9.5856  454.454   9.4717 -11.66553 13.47577 
1 1 1    7    3    6 o  449.599   6.6043  1157.68   33.982  1117.76   47.575  1199.28   48.557  441.582   9.4138  457.413   9.2756 -15.83109 13.21576 
1 1 1    7    3    7 o  412.987   5.9899  976.683   28.311  994.396   40.007  958.915   40.069  416.571   8.3916  409.060   8.5590 7.510925 11.98644 
1 1 1    7    3    8 o  588.275   8.9096  1983.58   59.984  1907.20   84.265  2062.04   85.407  576.333   12.775  599.324   12.452 -22.99048 17.83986 
1 1 1    7    3    9 o  504.483   7.3838  1458.11   42.631  1381.01   59.554  1539.14   61.053  490.647   10.606  518.014   10.298 -27.36710 14.78303 
1 1 1    7    3   10 o  237.245   2.3795  322.123   6.4607  312.660   8.5108  334.991   9.9250  233.722   3.1818  241.917   3.5848 -8.194641 4.793208 
1 1 1    7    3   11 o  169.991   0.8288  165.359   1.6123  161.592   1.7499  186.523   4.1479  168.043   0.9099  180.534   2.0076 -12.49133 2.204141 
1 1 1    7    3   12 f  204.355   1.6730  238.987   3.9128  227.479   4.6457  267.076   7.2581  199.371   2.0361  216.014   2.9359 -16.64297 3.572838 
1 1 1    7    3   13 o  335.981   4.9203  646.423   18.919  630.842   26.461  662.719   27.061  331.786   6.9686  340.066   6.9532 -8.280426 9.844189 
1 1 1    7    3   14 o  204.668   2.0117  239.732   4.7120  219.183   5.7389  282.242   8.2542  195.691   2.5625  222.050   3.2481 -26.35849 4.137190 
1 1 1    7    3   15 o  141.759   0.9486  114.997   1.5390  130.190   1.7231   55.081   3.4219  150.833   0.9982   98.094   3.0481 52.73948 3.207388 
1 1 1    7    3   16 o  219.029   2.3696  274.584   5.9399  289.716   7.9559  255.525   8.9285  224.964   3.0901  211.254   3.6930 13.70987 4.815275 
1 1 1    7    3   17 o  185.724   0.8602  197.388   1.8283  201.961   1.9202  153.026   5.9811  187.863   0.8931  163.486   3.1967 24.37665 3.319124 
1 1 1    7    3   18 o  276.825   3.3720  438.861   10.683  438.649   14.608  439.105   15.663  276.662   4.6137  276.775   4.9447 -0.1130981 6.762911 
1 1 1    7    3   19 o  313.879   4.2380  564.721   15.224  576.182   21.390  552.956   21.672  316.794   5.8998  310.308   6.1026 6.486511 8.488181 
1 1 1    7    3   20 o  179.007   1.5816  183.419   3.2401  205.548   4.3317  155.312   4.8819  189.480   1.9976  164.677   2.5903 24.80215 3.271085 
1 1 1    7    3   21 o  178.006   1.9267  181.426   3.9251  171.393   5.1951  194.770   5.9914  172.970   2.6244  184.372   2.8395 -11.40138 3.866503 
1 1 1    7    3   22 o   59.260   8.0764   20.710   5.3348   25.475   8.1711   17.169   7.0430   65.025   11.395   53.052   11.894 11.97306 16.47174 
1 1 1    7    3   23 o   69.512   7.2141   28.268   5.6554   74.047   56.883   27.811   5.6836   99.258   37.144   68.920   7.3177 30.33825 37.85816 
1 1 1    7    3   24 o   81.197   16.936   41.928   15.229   41.684   15.300   68.056  158.158   80.899   17.062   99.840   47.907 -18.94041 50.85454 
1 1 1    7    4    0 o  221.298   3.2132  280.297   8.1380  239.765   74.062  280.792   8.1876  199.781   33.584  221.493   3.2300 -21.71159 33.73895 
1 1 1    7    4    1 o  882.318   18.795  4486.95  189.783   0.0000   0.0000  4486.95  189.783  ?   ?   882.318   18.795 0.000000 18.79461 
1 1 1    7    4    3 o  196.278   2.1726  220.471   4.8803   0.0000   0.0000  220.471   4.8803  ?   ?   196.278   2.1726 0.000000 2.172604 
1 1 1    7    4    4 o  624.464   9.3992  2235.25   67.174  1897.09   92.506  2612.47   97.703  574.685   14.065  674.635   12.654 -99.95026 18.91978 
1 1 1    7    4    5 o  343.051   4.6262  673.696   18.163  656.503   25.567  691.213   25.807  338.573   6.5982  347.412   6.4907 -8.839691 9.255576 
1 1 1    7    4    6 o  324.527   3.7846  602.826   14.056  651.451   20.285  557.916   19.495  337.318   5.2547  312.158   5.4570 25.16058 7.575684 
1 1 1    7    4    7 o  460.424   6.6477  1214.14   35.029  1215.29   48.829  1212.92   50.279  460.449   9.2662  459.976   9.5512 0.4736328 13.30743 
1 1 1    7    4    8 o  473.170   6.6771  1282.36   36.158  1214.10   50.433  1354.57   51.868  460.176   9.5761  486.092   9.3236 -25.91580 13.36533 
1 1 1    7    4    9 o  111.719   1.0008   71.422   1.2796   74.420   1.4369   59.934   2.8127  114.039   1.1009  102.335   2.4016 11.70432 2.641909 
1 1 1    7    4   10 o  304.831   3.9204  531.923   13.677  511.561   18.957  554.025   19.751  298.884   5.5421  311.042   5.5484 -12.15762 7.842182 
1 1 1    7    4   11 o  179.451   0.8528  184.275   1.7515  184.661   1.9093  182.225   4.3993  179.638   0.9287  178.441   2.1542 1.197891 2.345880 
1 1 1    7    4   12 f  171.622   0.8535  168.547   1.6764  168.532   1.8318  168.623   4.1595  171.614   0.9327  171.651   2.1173 -0.3720093E-01 2.313664 
1 1 1    7    4   13 o  243.470   2.9809  339.295   8.3060  359.106   11.581  318.309   11.919  250.448   4.0405  235.781   4.4171 14.66656 5.986333 
1 1 1    7    4   14 o  604.533   9.7112  2098.02   67.188  2119.09   95.171  2077.09   94.865  606.590   13.709  600.523   13.803 6.067200 19.45429 
1 1 1    7    4   15 o  318.819   4.4039  582.080   16.069  615.825   22.672  548.021   22.777  327.822   6.0430  309.219   6.4364 18.60272 8.828611 
1 1 1    7    4   16 o  131.085   1.0225   98.331   1.5339   94.026   1.6224  134.615   4.7098  128.182   1.1059  153.353   2.6835 -25.17107 2.902501 
1 1 1    7    4   17 o  125.513   1.0190   90.151   1.4638   87.124   1.5486  115.529   4.4839  123.387   1.0967  142.059   2.7580 -18.67165 2.968001 
1 1 1    7    4   18 o   73.820   3.9093   31.306   3.2909   26.946   3.9921   40.552   5.8137   68.362   5.1403   83.845   6.1004 -15.48363 7.977305 
1 1 1    7    4   20 o  348.470   4.9922  697.206   19.909  678.969   27.808  716.386   28.518  343.299   7.0778  352.636   7.0662 -9.336487 10.00138 
1 1 1    7    4   21 o   29.298   12.078   1.6707   6.5484   11.703   55.594   1.5295   6.5943   77.054   33.577   29.225   12.091 47.82929 35.68727 
1 1 1    7    4   22 o  113.777   5.9656   74.822   7.7409   75.070   7.7792   49.777   78.114  113.962   5.9855   94.445   40.466 19.51709 40.90644 
1 1 1    7    4   23 o  186.083   2.5207  198.452   5.3682  151.444   9.0158  224.270   6.6817  162.214   4.8564  197.760   2.9522 -35.54555 5.683362 
1 1 1    7    4   24 o  111.411   4.1006   71.380   5.2285   68.874   14.317   71.766   5.6164  106.919   11.903  111.671   4.3946 -4.751305 12.68797 
1 1 1    7    5    0 o  214.569   4.0354  263.541   9.9095  261.540   9.9661  438.176   93.105  213.752   4.0740  272.526   30.368 -58.77393 30.64021 
1 1 1    7    5    1 o  407.293   5.9886  949.936   27.914  1138.42   41.073  788.148   38.053  445.743   8.0514  370.826   8.9666 74.91745 12.05094 
1 1 1    7    5    2 o  100.519   1.0194   57.820   1.1728   69.770   1.6359   45.186   1.6821  110.419   1.2946   88.860   1.6540 21.55893 2.100417 
1 1 1    7    5    3 f  471.506   6.6707  1273.26   35.996  1107.52   49.531  1458.76   52.403  439.527   9.8468  504.503   9.0759 -64.97522 13.39152 
1 1 1    7    5    4 f  218.730   29.335  282.981   71.583   0.0000   0.0000  282.981   71.583  ?   ?   218.730   29.335 0.000000 29.33500 
1 1 1    7    5    5 o  132.936   0.7989  101.124   1.2155   89.567   1.5758  118.101   1.9099  125.108   1.1006  143.661   1.1617 -18.55267 1.600228 
1 1 1    7    5    6 o   83.730   1.3318   40.119   1.2762   39.789   1.3532   42.771   3.8369   83.385   1.4180   86.443   3.8784 -3.057663 4.129475 
1 1 1    7    5    7 o  330.934   6.4501  627.219   24.429   0.0000   0.0000  627.219   24.429  ?   ?   330.934   6.4501 0.000000 6.450064 
1 1 1    7    5    8 o  241.351   2.6866  333.375   7.4208  317.905   10.037  352.023   11.021  235.668   3.7215  247.988   3.8831 -12.32034 5.378494 
1 1 1    7    5    9 o  186.595   0.8301  199.239   1.7727  198.654   1.9230  202.548   4.5733  186.321   0.9018  188.130   2.1241 -1.808960 2.307606 
1 1 1    7    5   10 o  219.408   2.1194  275.499   5.3219  265.048   6.7707  292.395   8.6087  215.197   2.7492  226.017   3.3281 -10.81923 4.316737 
1 1 1    7    5   11 o  297.940   3.9536  508.169   13.481  507.028   18.807  509.375   19.333  297.545   5.5229  298.226   5.6644 -0.6816406 7.911311 
1 1 1    7    5   12 o   90.875   1.5710   47.259   1.6339   47.145   1.7556   47.996   4.4660   90.765   1.6901   91.559   4.2621 -0.7945328 4.584960 
1 1 1    7    5   13 o  380.152   5.4231  827.737   23.594  844.706   33.325  810.683   33.409  383.855   7.5859  376.029   7.7633 7.826141 10.85427 
1 1 1    7    5   14 o  294.336   3.6461  495.978   12.282  485.227   16.899  508.016   17.881  291.064   5.0730  297.811   5.2464 -6.746887 7.297990 
1 1 1    7    5   15 o  251.013   2.7867  360.659   8.0055  353.752   10.545  370.058   12.300  248.567   3.7067  254.210   4.2279 -5.643005 5.622688 
1 1 1    7    5   16 o  124.757   1.0963   89.069   1.5653   90.306   1.6414   76.650   5.1997  125.621   1.1417  115.694   3.9271 9.926994 4.089699 
1 1 1    7    5   17 o  138.751   0.9623  110.171   1.5281  113.432   1.6332   87.253   4.3295  140.789   1.0136  123.448   3.0645 17.34142 3.227730 
1 1 1    7    5   18 o  376.940   5.5020  815.057   23.735  818.513   33.399  811.530   33.737  377.283   7.7351  375.643   7.8475 1.639496 11.01885 
1 1 1    7    5   19 o   83.143   6.3813   39.966   6.0257   53.036   57.036   39.818   6.0596   97.285   37.018   82.981   6.4309 14.30325 37.57238 
1 1 1    7    5   20 o  151.173   2.2266  130.868   3.8522  131.059   3.8609   88.508   57.428  151.283   2.2300  112.356   37.782 38.92715 37.84779 
1 1 1    7    5   21 o  132.572   2.1736  100.659   3.2978   99.284   4.2388  102.767   5.2490  131.624   2.8139  133.866   3.4262 -2.241348 4.433621 
1 1 1    7    5   22 o  130.468   2.8588   97.581   4.2686   95.513   6.4430   99.199   5.6986  128.922   4.3668  131.455   3.7879 -2.532761 5.780743 
1 1 1    7    5   23 o   33.765   11.778   6.1372   5.5933   24.411   9.6910  -2.9911   6.8494   62.612   13.888   25.177   11.329 37.43418 17.92282 
1 1 1    7    5   24 o  ?   ?  -27.4057   6.9958   1.5278   14.729 -35.8349   7.9498   40.667   17.501  ?   ?  0.000000 17.50126 
1 1 1    7    6    0 o  354.451   5.1755  719.322   20.995  834.409   30.659  617.702   28.809  381.666   7.0190  328.353   7.6664 53.31311 10.39425 
1 1 1    7    6    1 o  455.386   6.8271  1187.77   35.581  1098.07   49.531  1283.42   51.146  437.629   9.8894  473.165   9.4449 -35.53574 13.67504 
1 1 1    7    6    2 o  356.121   4.3348  725.976   17.667  684.496   24.481  771.058   25.522  345.731   6.1871  366.947   6.0773 -21.21509 8.672539 
1 1 1    7    6    3 f  527.578   7.6008  1594.51   45.892  1418.54   64.270  1777.57   65.552  497.280   11.293  556.781   10.287 -59.50092 15.27621 
1 1 1    7    6    4 f  261.647   2.8911  391.806   8.6573  386.578   12.087  397.313   12.406  259.875   4.0639  263.458   4.1146 -3.582550 5.783190 
1 1 1    7    6    5 o  155.742   1.1087  138.801   1.9762   0.0000   0.0000  138.801   1.9762  ?   ?   155.742   1.1087 0.000000 1.108719 
1 1 1    7    6    6 o  359.251   7.4135  739.344   30.480   0.0000   0.0000  739.344   30.480  ?   ?   359.251   7.4135 0.000000 7.413493 
1 1 1    7    6    7 o  192.529   1.6847  212.123   3.7121  191.650   4.3671  265.435   7.0472  183.000   2.0852  215.356   2.8593 -32.35651 3.538902 
1 1 1    7    6    8 o  212.760   1.8746  259.050   4.5646  253.623   5.9180  267.022   7.1720  210.514   2.4564  215.997   2.9013 -5.483688 3.801500 
1 1 1    7    6    9 o  152.521   0.8537  133.118   1.4901  138.003   1.7589  120.697   2.8047  155.294   0.9896  145.227   1.6875 10.06700 1.956297 
1 1 1    7    6   10 o  292.337   3.8550  489.219   12.897  469.499   17.754  511.256   18.768  286.330   5.4177  298.789   5.4886 -12.45880 7.712112 
1 1 1    7    6   11 o  236.440   2.5591  319.956   6.9246  325.162   9.4672  313.966   10.155  238.337   3.4708  234.190   3.7888 4.146835 5.138255 
1 1 1    7    6   12 o  227.388   2.3276  295.920   6.0572  286.394   7.9972  308.737   9.2767  223.683   3.1240  232.236   3.4903 -8.552704 4.684205 
1 1 1    7    6   13 o  265.592   3.3351  403.795   10.137  400.597   13.762  407.590   14.989  264.495   4.5464  266.778   4.9093 -2.283081 6.691131 
1 1 1    7    6   14 o  119.703   1.1886   81.997   1.6284   90.440   1.7465   25.829   4.5047  125.714   1.2139   66.876   5.9477 58.83820 6.070311 
1 1 1    7    6   15 o  119.195   1.1779   81.304   1.6069   81.358   1.7034   80.872   4.8414  119.234   1.2483  118.849   3.5594 0.3854752 3.772001 
1 1 1    7    6   16 o  155.735   2.7167  138.839   4.8420  131.525   76.316  138.868   4.8518  143.180   43.067  155.752   2.7219 -12.57176 43.15329 
1 1 1    7    6   17 o  263.922   4.7478  399.191   14.340  392.268  109.102  399.312   14.466  246.633   40.025  263.958   4.7886 -17.32536 40.31041 
1 1 1    7    6   18 o  178.751   1.5477  182.877   3.1662  182.907   3.1706  172.191   60.091  178.765   1.5497  163.054   33.327 15.71135 33.36306 
1 1 1    7    6   19 o  109.408   2.3419   68.543   2.9324   75.553   3.2846   41.014   6.5091  114.861   2.4986   84.146   6.8177 30.71548 7.261136 
1 1 1    7    6   20 o  212.027   2.5143  257.513   6.1011  234.617   7.8203  293.123   9.7529  202.298   3.3778  226.068   3.7696 -23.76968 5.061555 
1 1 1    7    6   21 o  151.071   2.4210  130.753   4.1858  142.876   6.0682  119.748   5.7814  157.833   3.3594  144.481   3.4964 13.35185 4.848794 
1 1 1    7    6   22 o  121.615   2.9066   84.807   4.0455  114.973   8.6177   76.280   4.5817  141.261   5.3305  115.289   3.4725 25.97196 6.361834 
1 1 1    7    6   23 o   86.792   4.4276   43.462   4.3833   9.7183   9.4598   52.687   4.9464   42.437   15.268   95.671   4.5176 -53.23478 15.92247 
1 1 1    7    7    0 o  224.793   2.2754  289.188   5.8537  292.555   8.1294  285.562   8.4359  226.086   3.1418  223.366   3.3000 2.720795 4.556465 
1 1 1    7    7    1 o  425.576   8.0381  1037.76   39.150   0.0000   0.0000  1037.76   39.150  ?   ?   425.576   8.0381 0.000000 8.038133 
1 1 1    7    7    2 o  439.019   6.0039  1103.69   30.166  1035.16   41.944  1177.11   43.415  425.008   8.6233  453.232   8.3700 -28.22336 12.01741 
1 1 1    7    7    3 o  499.284   7.5259  1428.07   43.003  1405.77   60.582  1450.73   61.053  495.086   10.692  502.949   10.607 -7.863342 15.06074 
1 1 1    7    7    4 o  318.980   6.0487  582.657   22.081   0.0000   0.0000  582.657   22.081  ?   ?   318.980   6.0487 0.000000 6.048659 
1 1 1    7    7    5 o  355.801   6.7350  725.079   27.425   0.0000   0.0000  725.079   27.425  ?   ?   355.801   6.7350 0.000000 6.734991 
1 1 1    7    7    6 o  156.801   1.6703  140.699   2.9973   0.0000   0.0000  140.699   2.9973  ?   ?   156.801   1.6703 0.000000 1.670281 
1 1 1    7    7    7 o   39.357   7.4768   9.1703   3.2446  -3.4415   4.1611   28.733   5.1824   18.329   8.4667   70.529   6.4933 -52.19981 10.66995 
1 1 1    7    7    8 o  217.138   2.2822  269.833   5.6713  288.180   7.6641  247.627   8.4316  224.389   2.9844  207.994   3.5421 16.39531 4.631768 
1 1 1    7    7    9 o  313.540   5.4243  562.961   19.464   0.0000   0.0000  562.961   19.464  ?   ?   313.540   5.4243 0.000000 5.424336 
1 1 1    7    7   10 o  368.197   5.3029  776.363   22.346  761.386   31.290  791.951   31.922  364.487   7.5011  371.731   7.5035 -7.243835 10.60987 
1 1 1    7    7   11 o  341.627   4.7856  668.295   18.710  625.818   25.868  714.898   27.095  330.474   6.8396  353.221   6.7027 -22.74750 9.576329 
1 1 1    7    7   12 o  227.352   2.3349  295.829   6.0754  281.981   7.8364  316.692   9.6187  221.952   3.0850  235.204   3.5733 -13.25211 4.720809 
1 1 1    7    7   13 o   83.951   1.5029   40.333   1.4440   38.633   1.4840   70.563   6.2592   82.163   1.5782  110.998   4.9273 -28.83487 5.173830 
1 1 1    7    7   14 f  278.497   4.9391  444.266   15.742  376.662  110.878  445.656   15.903  245.668   40.873  278.930   4.9819 -33.26227 41.17504 
1 1 1    7    7   15 o  219.818   2.4335  276.579   6.1219  270.891   7.8349  285.494   9.8096  217.526   3.1472  223.286   3.8388 -5.760101 4.963975 
1 1 1    7    7   16 o  400.099   7.9881  919.461   36.577  921.471   37.478  879.132  167.865  400.500   8.1766  373.316   39.909 27.18454 40.73765 
1 1 1    7    7   17 o  109.232   2.4868   68.309   3.1088   75.903   3.6945   49.889   5.7537  115.137   2.8038   93.108   5.4230 22.02815 6.104955 
1 1 1    7    7   18 o  239.246   2.6710  327.780   7.3134  327.988   9.5085  327.480   11.444  239.260   3.4725  239.006   4.1838 0.2539825 5.437134 
1 1 1    7    7   19 o  119.917   2.5431   82.362   3.4901   77.933   4.3817   90.048   5.7724  116.613   3.2832  125.301   4.0254 -8.688217 5.194531 
1 1 1    7    7   20 o  140.185   1.5554  112.503   2.4954  103.455   2.7560  153.670   5.8788  134.420   1.7915  163.727   3.1374 -29.30661 3.612861 
1 1 1    7    7   21 o  255.966   3.4090  375.896   9.9864  358.773   13.934  393.980   14.320  249.728   4.8754  261.721   4.7808 -11.99313 6.828290 
1 1 1    7    7   22 o  266.993   3.5860  409.317   10.957  422.243   16.381  398.849   14.741  270.631   5.2888  263.168   4.8944 7.463562 7.206007 
1 1 1    7    7   23 o  111.818   3.3858   71.812   4.3328  122.341   12.663   65.112   4.6111  144.656   7.6766  106.425   3.7859 38.23085 8.559365 
1 1 1    7    8    0 o   43.815   11.965   11.371   6.1686 -18.5358   62.225   11.668   6.1991   78.679   34.855   44.345   11.947 34.33491 36.84570 
1 1 1    7    8    1 o  351.261   4.6907  706.371   18.857  660.949   26.014  756.663   27.373  339.697   6.6913  363.467   6.5804 -23.77078 9.384891 
1 1 1    7    8    2 f  410.163   6.2513  963.469   29.344  971.686   41.394  955.168   41.605  411.743   8.7844  408.219   8.9054 3.523987 12.50891 
1 1 1    7    8    3 o  107.716   1.2136   66.396   1.4961   56.881   1.6876  101.333   3.2336   99.698   1.4790  133.067   2.1233 -33.36895 2.587671 
1 1 1    7    8    4 o  112.108   1.0960   71.920   1.4062   74.600   1.5733   61.279   3.1354  114.177   1.2040  103.476   2.6477 10.70084 2.908561 
1 1 1    7    8    5 f  261.766   3.3429  392.194   10.015  388.190   13.890  396.529   14.452  260.397   4.6608  263.175   4.7984 -2.778015 6.689383 
1 1 1    7    8    6 o  241.910   2.8894  334.933   7.9995  332.251   11.035  337.904   11.614  240.919   4.0021  242.955   4.1768 -2.036682 5.784639 
1 1 1    7    8    7 o  168.045   2.3881  161.614   4.5927   0.0000   0.0000  161.614   4.5927  ?   ?   168.045   2.3881 0.000000 2.388075 
1 1 1    7    8    8 f  133.990   1.0106  102.736   1.5496  103.647   1.6921   97.994   3.8583  134.583   1.0986  130.852   2.5764 3.730728 2.800863 
1 1 1    7    8    9 o  230.507   2.7121  304.105   7.1547  309.908   9.7435  297.315   10.540  232.677   3.6590  227.891   4.0412 4.785721 5.451583 
1 1 1    7    8   10 f   65.202   7.1834   24.658   5.2713   55.935   61.452   24.426   5.2908  105.969   38.796   64.883   7.2490 41.08569 39.46791 
1 1 1    7    8   11 o  464.323   10.096  1237.69   53.650  1306.88  243.202  1234.16   55.006  460.239   46.825  463.618   10.367 -3.378357 47.95887 
1 1 1    7    8   12 o  105.805   1.2821   64.063   1.5525   61.243   1.6088  102.250   5.9198  103.450   1.3589  133.639   3.8706 -30.18932 4.102195 
1 1 1    7    8   13 o  217.870   2.9489  271.714   7.3527  271.917   7.3911  252.333   72.263  217.951   2.9631  203.759   32.047 14.19157 32.18320 
1 1 1    7    8   14 o  440.824   9.4359  1116.44   47.604  1113.03   48.840  1181.27  212.933  440.101   9.6968  434.704   43.380 5.396942 44.45069 
1 1 1    7    8   15 o  352.931   4.8993  713.690   19.789  693.097   27.507  735.783   28.491  347.580   6.9148  358.119   6.9516 -10.53839 9.805066 
1 1 1    7    8   16 o  211.530   2.1449  256.122   5.1925  259.881   6.5489  249.760   8.5208  213.057   2.6858  208.828   3.5653 4.229095 4.463730 
1 1 1    7    8   17 o   87.963   3.6146   44.329   3.6388   45.948   4.3228   40.392   6.7404   89.536   4.2186   83.523   7.1195 6.012505 8.275475 
1 1 1    7    8   18 o   14.242   7.1412 -14.5065   5.0224 -22.9931   6.5123  -2.0500   7.8898   14.979   7.5862   28.380   12.500 -13.40111 14.62168 
1 1 1    7    8   19 o  127.667   2.0083   93.327   2.9343  107.460   3.5131   60.715   5.3367  136.981   2.2409  102.834   4.5346 34.14766 5.058104 
1 1 1    7    8   20 o   93.551   3.2469   50.190   3.4763   34.516   4.4777   73.969   5.5153   77.293   5.0904  113.484   4.2466 -36.19041 6.629119 
1 1 1    7    8   21 o  189.793   2.6170  206.478   5.6844  216.945   9.0158  199.571   7.3234  194.313   4.0542  186.477   3.4315 7.835251 5.311487 
1 1 1    7    8   22 o   15.427   7.8153 -24.2374   6.9376   19.682   61.785 -24.7981   6.9817   76.108   34.155   15.374   7.7938 60.73434 35.03323 
1 1 1    7    8   23 o   27.797   11.410   1.8903   5.8122 -42.5028   13.855   11.372   6.4029   22.575   11.390   42.850   12.369 -20.27495 16.81378 
1 1 1    7    9    0 o  232.067   2.6847  308.225   7.1303  276.874   8.9792  361.740   11.731  219.934   3.5674  251.380   4.0778 -31.44545 5.417962 
1 1 1    7    9    1 o  450.087   6.7632  1160.41   34.837  1120.26   48.330  1203.83   50.262  442.004   9.5542  458.191   9.5850 -16.18713 13.53351 
1 1 1    7    9    2 o  409.314   7.2317  959.823   33.876  664.852  159.028  973.845   34.672  331.670   42.901  412.285   7.3483 -80.61511 43.52601 
1 1 1    7    9    3 o  339.733   4.0955  660.705   15.924  136.018   94.694  675.974   16.154  151.092   48.396  343.636   4.1075 -192.5438 48.57017 
1 1 1    7    9    4 o  232.124   4.0184  308.437   10.675   0.0000   0.0000  308.437   10.675  ?   ?   232.124   4.0184 0.000000 4.018403 
1 1 1    7    9    5 o   61.528   6.5319   21.929   4.5291   62.880   65.835   21.734   4.5399  111.358   40.249   61.246   6.5801 50.11199 40.78376 
1 1 1    7    9    6 o  299.132   6.0907  512.494   20.851  635.650  137.042  509.575   21.097  325.842   37.429  298.275   6.1801 27.56635 37.93564 
1 1 1    7    9    7 o  230.992   3.5058  305.422   9.2680  236.587   85.844  306.234   9.3225  196.215   39.593  231.299   3.5218 -35.08412 39.74964 
1 1 1    7    9    8 o  254.619   4.0036  371.142   11.667   0.0000   0.0000  371.142   11.667  ?   ?   254.619   4.0036 0.000000 4.003648 
1 1 1    7    9    9 f  256.677   3.7282  377.154   10.952  378.655   11.058  300.557   79.010  257.186   3.7571  223.896   31.722 33.29086 31.94372 
1 1 1    7    9   10 o  211.786   3.0473  256.737   7.3860  256.437   7.4161  293.457   82.009  211.662   3.0615  220.336   33.584 -8.674637 33.72333 
1 1 1    7    9   11 o  234.320   2.6797  314.264   7.1861  299.931   9.0582  338.603   11.804  228.895   3.4578  243.179   4.2413 -14.28419 5.472264 
1 1 1    7    9   12 o  403.266   5.7996  931.777   26.766  915.048   37.458  949.231   38.262  399.373   8.1953  406.761   8.2192 -7.388062 11.60684 
1 1 1    7    9   13 o   42.463   8.3969   10.712   3.9361  -0.1808   4.7757   33.782   6.9503   23.481   10.032   76.302   8.0822 -52.82073 12.88250 
1 1 1    7    9   14 o   71.170   3.8759   29.092   3.1451   21.784   3.6822   48.805   6.0476   61.430   5.2891   92.095   5.7669 -30.66488 7.825074 
1 1 1    7    9   15 o  125.575   1.1497   90.243   1.6523   91.482   1.7365   78.399   5.3696  126.434   1.2001  116.991   4.0104 9.443001 4.186126 
1 1 1    7    9   16 o  122.982   1.2950   86.559   1.8226   85.907   1.9181   92.623   5.8497  122.517   1.3680  127.141   4.0202 -4.623909 4.246598 
1 1 1    7    9   17 o  341.232   4.6332  667.868   18.094  659.027   25.154  677.348   26.046  338.582   6.4915  343.221   6.6309 -4.639618 9.279461 
1 1 1    7    9   18 o  106.630   2.5961   65.126   3.1680   62.911   3.7014   71.195   6.1261  104.779   3.0867  111.353   4.8071 -6.574501 5.712798 
1 1 1    7    9   19 o  230.622   2.7230  304.775   7.1870  349.937   10.223  260.637   10.106  246.987   3.6166  213.073   4.1444 33.91359 5.500465 
1 1 1    7    9   20 o   77.429   5.1809   34.675   4.5646   30.415   6.1082   40.061   6.8691   72.053   7.5181   82.841   7.3206 -10.78740 10.49346 
1 1 1    7    9   21 o   70.636   6.0969   29.055   4.8804   9.1989   8.2689   39.670   6.0458   40.817   14.316   82.539   6.4515 -41.72207 15.70233 
1 1 1    7    9   22 o   27.191   12.783  -9.5645   10.175 -10.9593   10.222  139.329  105.615   26.561   12.585  105.437   46.103 -78.87598 47.78966 
1 1 1    7   10    0 o  286.537   3.6885  469.975   12.096  450.973   16.540  491.818   17.734  280.641   5.1499  293.069   5.2873 -12.42816 7.380836 
1 1 1    7   10    1 o  392.477   7.8031  882.742   35.049  884.870   35.853  836.887  166.439  392.937   7.9728  373.609   39.526 19.32803 40.32220 
1 1 1    7   10    2 o  331.868   6.1492  630.801   23.355  632.529   23.773  583.001  125.064  332.317   6.2509  312.645   35.587 19.67218 36.13179 
1 1 1    7   10    3 o  133.927   1.1590  102.640   1.7765  102.695   1.7775   55.432   52.476  133.962   1.1594  102.532   36.058 31.43005 36.07655 
1 1 1    7   10    4 o  254.777   3.9970  371.587   11.654  372.224   11.762  337.193   86.408  254.995   4.0304  237.612   32.637 17.38303 32.88500 
1 1 1    7   10    5 o  304.452   5.3915  530.795   18.786  532.141   19.074  487.303  108.412  304.835   5.4674  285.891   33.788 18.94321 34.22712 
1 1 1    7   10    6 o  287.978   5.4244  474.925   17.878  473.414   18.110  532.583  111.876  287.516   5.5038  299.050   33.251 -11.53424 33.70379 
1 1 1    7   10    7 o  328.197   6.3449  617.056   23.832   0.0000   0.0000  617.056   23.832  ?   ?   328.197   6.3449 0.000000 6.344886 
1 1 1    7   10    8 o  229.737   2.6787  302.080   7.0429  324.974   9.6131  275.553   10.348  238.265   3.5254  219.387   4.1213 18.87854 5.423437 
1 1 1    7   10    9 o  340.030   6.2711  662.437   24.404   0.0000   0.0000  662.437   24.404  ?   ?   340.030   6.2711 0.000000 6.271110 
1 1 1    7   10   10 o  227.303   2.5230  295.716   6.5632  309.267   8.4866  275.552   10.352  232.438   3.1903  219.377   4.1234 13.06116 5.213449 
1 1 1    7   10   11 o  219.773   2.2127  276.439   5.5654  264.962   6.7773  300.204   9.7525  215.152   2.7524  228.986   3.7214 -13.83447 4.628680 
1 1 1    7   10   12 o  161.364   1.4325  149.011   2.6454  154.140   2.8975  123.325   6.4841  164.116   1.5427  146.758   3.8605 17.35808 4.157342 
1 1 1    7   10   13 o   29.374   10.314   4.3626   4.2923   7.3416   5.3209  -1.1880   7.2631   36.056   11.464   28.039   12.178 8.017054 16.72473 
1 1 1    7   10   14 f  139.136   1.0692  110.785   1.7025  108.998   1.8020  125.637   5.1954  138.009   1.1409  148.133   3.0645 -10.12422 3.270026 
1 1 1    7   10   15 o  137.532   1.1832  108.249   1.8624  105.009   1.9654  136.753   5.8294  135.458   1.2678  154.527   3.2963 -19.06963 3.531673 
1 1 1    7   10   16 o  188.039   1.7892  202.398   3.8503  196.485   4.4593  219.719   7.6324  185.261   2.1032  195.837   3.4054 -10.57668 4.002543 
1 1 1    7   10   17 o  107.545   2.4915   66.238   3.0665   76.048   3.5390   36.686   6.1427  115.225   2.6837   79.535   6.8143 35.69075 7.323727 
1 1 1    7   10   18 o  194.214   2.2372  216.030   4.9726  237.761   6.9177  192.798   7.1527  203.681   2.9677  183.368   3.4084 20.31261 4.519291 
1 1 1    7   10   19 o  145.867   4.2237  122.234   7.0510   55.042   66.668  122.994   7.0908   92.921   38.443  146.319   4.2344 -53.39823 38.67598 
1 1 1    7   10   20 o   30.703   12.736   1.8354   7.3452   1.0305   7.3840   77.682   71.677   29.935   12.618   98.018   40.132 -68.08320 42.06834 
1 1 1    7   10   21 o  ?   ?  -23.2391   5.8084 -18.6219   9.2088 -26.2897   7.4852   21.496   10.585   15.966   8.0916 5.529550 13.32325 
1 1 1    7   10   22 o  148.559   2.9661  126.718   5.0429  100.876   10.957  133.664   5.6803  131.228   7.3247  152.523   3.2542 -21.29500 8.015030 
1 1 1    7   11    0 o  191.604   1.8543  210.094   4.0661  208.477   4.7967  214.224   7.6650  190.861   2.1960  193.456   3.4620 -2.594666 4.099755 
1 1 1    7   11    1 o  147.109   1.0635  123.839   1.7906  126.022   2.0144  115.624   3.9081  148.399   1.1861  142.137   2.4025 6.261841 2.679311 
1 1 1    7   11    2 f   54.033   5.9394   16.923   3.6122   25.095   4.5683   3.2903   5.9005   65.908   6.1266   30.446   11.823 35.46202 13.31585 
1 1 1    7   11    3 o  294.756   3.9431  497.358   13.301  471.894   18.213  526.464   19.472  287.055   5.5440  303.195   5.6116 -16.14081 7.888337 
1 1 1    7   11    4 o   88.935   2.8721   45.270   2.9233   55.750   3.5726   24.036   5.0851   98.692   3.1630   64.388   7.0142 34.30364 7.694409 
1 1 1    7   11    5 f  405.020   5.8717  939.576   27.217  917.816   38.126  962.188   38.865  400.111   8.3262  409.672   8.2895 -9.560944 11.74908 
1 1 1    7   11    6 o  346.189   4.7271  686.234   18.729  674.623   26.062  698.633   26.932  343.141   6.6364  349.187   6.7392 -6.046051 9.458298 
1 1 1    7   11    7 o  207.938   2.2992  247.459   5.4716  254.276   7.3267  238.863   8.2275  210.770   3.0374  204.272   3.5193 6.497345 4.648815 
1 1 1    7   11    8 o  230.083   2.5254  302.990   6.6497  294.653   8.5812  315.520   10.521  226.879   3.3049  234.759   3.9158 -7.879425 5.124074 
1 1 1    7   11    9 o  351.414   4.8134  707.226   19.358  692.730   26.868  722.876   27.916  347.657   6.7528  355.131   6.8686 -7.474182 9.632100 
1 1 1    7   11   10 o  294.381   3.7558  496.164   12.654  474.583   17.155  521.915   18.739  287.836   5.2077  301.835   5.4248 -13.99896 7.519934 
1 1 1    7   11   11 o  244.059   2.9468  340.973   8.2309  323.553   11.064  362.562   12.317  237.703   4.0671  251.615   4.2773 -13.91209 5.902275 
1 1 1    7   11   12 o   63.265   5.4983   23.110   3.9414   26.422   4.7896   16.162   6.9370   67.599   6.2622   51.938   11.923 15.66045 13.46708 
1 1 1    7   11   13 o  300.453   4.1606  517.088   14.306  556.658   20.360  478.493   20.107  311.597   5.7092  288.855   6.0823 22.74167 8.342057 
1 1 1    7   11   14 o  249.839   2.8844  357.402   8.2474  361.216   11.051  352.609   12.391  251.109   3.8454  248.060   4.3646 3.048737 5.816946 
1 1 1    7   11   15 o   60.745   6.1324   21.405   4.2049   23.924   4.9686   15.048   7.8931   64.152   6.8746   50.001   13.485 14.15056 15.13587 
1 1 1    7   11   16 o  123.131   2.3641   86.818   3.3314  100.087   4.0205   57.748   5.9508  132.194   2.6575  100.151   5.2099 32.04278 5.848492 
1 1 1    7   11   17 o  111.601   4.6648   71.527   5.9579   80.324   68.823   71.460   5.9804  107.319   40.705  111.548   4.6846 -4.228691 40.97322 
1 1 1    7   11   18 o   80.198   6.3136   37.335   5.7480   37.720   5.7775   0.0674   56.899   80.613   6.3128   72.513   32.639 8.099464 33.24437 
1 1 1    7   11   19 o   53.594   7.4473   16.974   4.4444   45.338   6.6600  -5.7989   5.9675   88.273   6.6411   21.039   9.8585 67.23381 11.88677 
1 1 1    7   11   20 o  ?   ?  -48.7339   6.2251 -55.6480   9.5057 -43.5420   8.2371  ?   ?   ?   ?  0.000000      ? 
1 1 1    7   11   21 o  121.423   3.1636   84.676   4.3962   65.085   9.4495   90.088   4.9664  105.173   7.9086  125.197   3.4661 -20.02418 8.634782 
1 1 1    7   12    0 o  203.059   4.0978  236.055   9.5230   0.0000   0.0000  236.055   9.5230  ?   ?   203.059   4.0978 0.000000 4.097832 
1 1 1    7   12    1 o  102.007   2.7162   59.555   3.1709   77.310   3.8410   21.562   5.6187  116.221   2.8878   60.768   8.2958 55.45226 8.784018 
1 1 1    7   12    2 o  113.277   1.9977   73.435   2.5898   76.322   2.8754   61.029   5.9611  115.481   2.1756  103.236   5.0454 12.24558 5.494525 
1 1 1    7   12    3 o  210.823   2.1190  254.366   5.1128  246.885   6.4531  266.980   8.3797  207.691   2.7149  215.966   3.3903 -8.274872 4.343400 
1 1 1    7   12    4 o  512.908   7.9385  1508.13   46.599  1422.06   64.963  1599.35   66.879  497.575   11.408  527.737   11.073 -30.16266 15.89850 
1 1 1    7   12    5 o  209.349   3.7334  250.895   8.9448   0.0000   0.0000  250.895   8.9448  ?   ?   209.349   3.7334 0.000000 3.733372 
1 1 1    7   12    6 o  566.057   8.7002  1837.92   56.362  1672.17   78.386  2015.35   81.100  539.201   12.703  592.120   11.968 -52.91913 17.45230 
1 1 1    7   12    7 o  306.763   4.1591  538.799   14.602  495.987   20.027  587.384   21.335  294.234   5.9474  320.206   5.8218 -25.97198 8.322554 
1 1 1    7   12    8 o  291.511   3.6677  486.507   12.236  519.281   17.404  454.471   17.207  301.104   5.0505  281.673   5.3378 19.43115 7.348448 
1 1 1    7   12    9 o  312.593   4.4736  559.593   16.004  504.635   21.754  624.436   23.629  296.723   6.4060  330.083   6.2550 -33.35989 8.953330 
1 1 1    7   12   10 f  161.731   1.0210  149.683   1.8899  149.790   1.9815  148.603   6.2878  161.788   1.0702  161.109   3.4102 0.6795349 3.574177 
1 1 1    7   12   11 o  224.185   2.7396  287.703   7.0291  285.859   9.5486  289.885   10.385  223.429   3.7342  224.983   4.0334 -1.554642 5.496594 
1 1 1    7   12   12 o  175.272   1.8253  175.824   3.6614  173.350   4.3467  181.868   6.7938  174.027   2.1825  178.217   3.3309 -4.190460 3.982242 
1 1 1    7   12   13 o  141.459   1.1750  114.517   1.9023  112.459   2.0181  130.934   5.6991  140.180   1.2579  151.206   3.2934 -11.02524 3.525440 
1 1 1    7   12   14 o   69.865   9.9207   28.739   7.7095 -19.1057   65.670   29.408   7.7632   77.120   34.856   70.698   9.8634 6.422585 36.22477 
1 1 1    7   12   15 o   53.968   7.9910   17.153   4.7863   25.205   6.1656   4.9418   7.5928   65.559   8.4117   35.081   13.469 30.47743 15.87970 
1 1 1    7   12   16 o   51.595   8.4806   15.798   4.8335   15.513   4.8549   48.032   51.616   51.090   8.6092   90.493   35.016 -39.40258 36.05866 
1 1 1    7   12   17 o   25.626   10.570   1.2385   5.0187  -7.1289   6.4910   13.676   7.9137   21.443   10.120   47.440   13.767 -25.99713 17.08658 
1 1 1    7   12   18 o  194.740   2.3662  217.311   5.2736  228.902   7.2654  204.403   7.6667  199.755   3.1781  188.704   3.5500 11.05077 4.764728 
1 1 1    7   12   19 o   85.263   4.9596   42.040   4.8186   14.017   7.2477   64.239   6.4508   47.532   12.965  105.374   5.3669 -57.84190 14.03160 
1 1 1    7   12   20 o   47.492   9.8073   13.795   5.1539   29.830   9.0640   6.1333   6.2653   69.693   11.784   34.308   12.414 35.38581 17.11651 
1 1 1    7   12   21 o  131.130   3.0301   98.781   4.5473  132.547   10.452   90.898   5.0503  151.018   6.0476  125.705   3.5105 25.31389 6.992614 
1 1 1    7   13    0 o  308.947   6.9276  546.977   24.494   0.0000   0.0000  546.977   24.494  ?   ?   308.947   6.9276 0.000000 6.927577 
1 1 1    7   13    1 o  213.675   2.3662  261.306   5.7863  250.777   7.2909  279.223   9.5108  209.314   3.0436  220.851   3.7629 -11.53656 4.839702 
1 1 1    7   13    2 o  109.843   2.3873   69.054   3.0011   74.277   3.5450   55.840   5.6384  113.919   2.7191   98.619   5.0122 15.29942 5.702240 
1 1 1    7   13    3 o  202.010   2.2590  233.552   5.2226  223.061   6.4302  253.888   8.9523  197.411   2.8461  210.593   3.7144 -13.18146 4.679453 
1 1 1    7   13    4 o  332.270   6.3357  632.577   24.093   0.0000   0.0000  632.577   24.093  ?   ?   332.270   6.3357 0.000000 6.335739 
1 1 1    7   13    5 o  192.666   2.0955  212.443   4.6204  215.740   6.2272  208.403   6.8918  194.144   2.8027  190.807   3.1560 3.336578 4.220807 
1 1 1    7   13    6 o  283.085   3.7347  458.794   12.100  438.252   16.407  483.287   17.915  276.611   5.1828  290.465   5.3892 -13.85373 7.476974 
1 1 1    7   13    7 o  197.382   1.9201  222.968   4.3373  236.130   5.2038  193.014   7.8501  203.119   2.2386  183.609   3.7358 19.50957 4.355171 
1 1 1    7   13    8 o  194.980   1.9972  217.581   4.4567  217.589   5.2136  217.556   8.5881  194.978   2.3364  194.925   3.8498 0.5303955E-01 4.503291 
1 1 1    7   13    9 o  216.273   2.4433  267.727   6.0475  268.000   7.5180  267.228   10.180  216.366   3.0361  216.016   4.1176 0.3503418 5.115924 
1 1 1    7   13   10 o   42.947   10.171   11.038   4.9222   16.922   6.5793   3.5586   7.4180   53.220   11.159   33.342   13.164 19.87793 17.25738 
1 1 1    7   13   11 o  192.631   2.1672  212.396   4.7777  206.486   5.9871  222.759   7.9278  189.914   2.7546  197.226   3.5123 -7.312088 4.463634 
1 1 1    7   13   12 f  158.659   3.4728  144.180   6.3058   0.0000   0.0000  144.180   6.3058  ?   ?   158.659   3.4728 0.000000 3.472801 
1 1 1    7   13   13 o  258.052   3.3631  381.470   9.9322  394.099   13.478  366.462   14.693  262.175   4.4920  252.746   5.0796 9.428802 6.780838 
1 1 1    7   13   14 o   92.066   4.5088   48.626   4.7507   48.887   4.7706   17.370   52.148   92.313   4.5155   79.456   33.513 12.85687 33.81590 
1 1 1    7   13   15 o   70.699   5.1842   28.877   4.1654   28.748   5.1043   29.133   7.2069   70.364   6.4087   70.313   9.1747 0.5104828E-01 11.19135 
1 1 1    7   13   16 o  100.936   3.3994   58.433   3.9268   65.537   4.8339   44.647   6.7337  106.853   3.9528   87.680   6.7628 19.17346 7.833260 
1 1 1    7   13   17 o  151.503   2.1906  131.497   3.7982  133.908   4.6193  126.466   6.6736  152.845   2.6407  148.385   3.9298 4.460175 4.734635 
1 1 1    7   13   18 o   50.936   7.5695   15.403   4.2784   3.2842   6.2572   26.043   5.8632   30.490   12.074   66.434   7.8642 -35.94464 14.40924 
1 1 1    7   13   19 o   64.999   6.6752   24.791   4.8951   7.1993   7.9220   35.656   6.2259   37.620   13.904   77.972   7.0533 -40.35186 15.59091 
1 1 1    7   13   20 o  158.199   2.9537  143.729   5.3478  163.288   9.8744  135.610   6.3615  168.010   5.1354  153.528   3.6206 14.48239 6.283406 
1 1 1    7   14    0 o  271.485   3.5341  421.935   10.980  432.917   15.070  409.505   16.032  274.946   4.7892  267.388   5.2391 7.558411 7.098182 
1 1 1    7   14    1 o  172.026   1.8990  169.360   3.7386  171.957   4.4154  162.781   7.0271  173.336   2.2258  168.624   3.6413 4.712311 4.267701 
1 1 1    7   14    2 o   71.767   5.5497   29.680   4.5228   30.321   5.4966   28.339   7.9588   72.427   6.7073   69.497   10.320 2.929993 12.30812 
1 1 1    7   14    3 o  332.112   6.8861  632.222   26.173   0.0000   0.0000  632.222   26.173  ?   ?   332.112   6.8861 0.000000 6.886063 
1 1 1    7   14    4 o  282.406   5.5651  456.892   17.986   0.0000   0.0000  456.892   17.986  ?   ?   282.406   5.5651 0.000000 5.565054 
1 1 1    7   14    5 o  183.587   2.2698  192.903   4.7691  192.483   6.1173  193.554   7.6150  183.375   2.9149  183.868   3.6188 -0.4932709 4.646749 
1 1 1    7   14    6 o  188.555   1.9541  203.476   4.2167  198.113   5.0374  216.033   7.7078  186.046   2.3658  194.253   3.4671 -8.206360 4.197379 
1 1 1    7   14    7 o  144.930   1.5182  120.206   2.5181  125.104   3.0079  108.733   4.6038  147.850   1.7777  137.820   2.9188 10.02943 3.417550 
1 1 1    7   14    8 o  247.600   2.9709  350.965   8.4185  363.093   11.332  336.027   12.576  251.799   3.9323  242.200   4.5371 9.598373 6.004055 
1 1 1    7   14    9 o  277.850   5.2288  442.465   16.627  400.761  118.910  443.297   16.792  248.883   43.320  278.107   5.2758 -29.22333 43.64056 
1 1 1    7   14   10 o  257.475   3.4738  379.666   10.236  347.083   13.581  422.522   15.576  246.085   4.8222  271.497   5.0129 -25.41205 6.955801 
1 1 1    7   14   11 o  263.754   4.8662  398.869   14.689  397.737   14.840  453.477  103.080  263.373   4.9234  266.891   34.559 -3.517853 34.90801 
1 1 1    7   14   12 f  165.113   1.5624  156.041   2.9525  174.510   3.5166  111.928   5.4349  174.605   1.7598  139.774   3.3975 34.83119 3.826263 
1 1 1    7   14   13 o   79.889   4.3195   36.716   3.9346   40.372   4.7393   28.607   7.0582   83.715   4.9690   69.770   9.0530 13.94548 10.32698 
1 1 1    7   14   14 o  237.046   2.9083  321.980   7.8900  297.954   10.234  357.193   12.389  227.902   3.9236  249.462   4.3395 -21.55966 5.850256 
1 1 1    7   14   15 o  209.962   2.4860  252.573   5.9737  255.888   7.6947  247.546   9.4776  211.252   3.1827  207.661   3.9879 3.591568 5.102226 
1 1 1    7   14   16 o  240.224   2.9646  330.922   8.1505  328.593   11.042  333.710   12.081  239.161   4.0342  240.931   4.3814 -1.770096 5.955842 
1 1 1    7   14   17 o   62.984   8.1937   23.499   5.7663   8.2487   7.6759   43.255   8.7363   38.980   13.782   85.498   9.0668 -46.51797 16.49691 
1 1 1    7   14   18 o  127.505   2.5868   93.240   3.7747   97.207   5.7695   90.272   4.9911  130.006   3.8778  125.344   3.4793 4.661392 5.209876 
1 1 1    7   14   19 o  116.009   4.9434   77.774   6.5632   69.545   77.484   77.834   6.5869   85.452   38.306  116.049   4.9595 -30.59721 38.62554 
1 1 1    7   15    0 o  209.158   2.4565  250.394   5.8801  263.109   7.3958  228.548   9.6944  214.389   3.0143  199.776   4.2402 14.61293 5.202398 
1 1 1    7   15    1 o  171.115   2.0686  167.580   4.0510  168.615   4.7396  164.774   7.8042  171.637   2.4128  169.635   4.0199 2.002594 4.688410 
1 1 1    7   15    2 f   61.400   6.3016   21.835   4.3653   34.775   5.5275   0.3863   7.1164   77.640   6.2744   29.297   12.370 48.34222 13.87017 
1 1 1    7   15    3 o   69.059   6.0727   27.544   4.7508   20.033   5.8631   41.903   8.1065   58.383   9.0693   85.028   8.4422 -26.64488 12.39043 
1 1 1    7   15    4 o  148.196   2.5217  125.709   4.2769  125.767   4.2864  112.625   64.230  148.230   2.5268  134.053   39.313 14.17690 39.39398 
1 1 1    7   15    5 f  286.854   6.0464  471.688   19.850  580.566  139.345  469.433   20.054  304.327   41.056  286.161   6.1234 18.16608 41.51051 
1 1 1    7   15    6 o  167.153   3.6955  159.996   7.0695  168.949   94.719  159.946   7.0893  160.267   47.929  167.126   3.7065 -6.859268 48.07204 
1 1 1    7   15    7 o  188.983   2.1618  204.425   4.6757  198.107   5.4235  222.713   9.2276  186.030   2.5474  197.186   4.0890 -11.15562 4.817567 
1 1 1    7   15    8 o  282.305   5.3259  456.915   17.207  455.996   17.415  494.619  111.584  282.014   5.3959  280.650   35.537 1.364227 35.94442 
1 1 1    7   15    9 o   97.996   4.6303   55.046   5.1930   55.239   5.2179   34.875   53.307   98.168   4.6444   89.559   35.312 8.608994 35.61638 
1 1 1    7   15   10 o  133.239   1.7182  101.613   2.6200  101.722   2.8640  101.056   6.4866  133.307   1.8773  132.777   4.2687 0.5291748 4.663222 
1 1 1    7   15   11 o  118.474   2.1923   80.363   2.9725   84.531   3.4193   67.467   6.0140  121.500   2.4590  108.437   4.8461 13.06242 5.434273 
1 1 1    7   15   12 o   79.596   4.0410   36.429   3.6690   41.853   4.3489   23.036   6.8341   85.287   4.4711   62.282   9.9206 23.00462 10.88158 
1 1 1    7   15   13 o  109.720   2.3435   68.952   2.9427   68.166   3.2843   72.154   6.6274  109.080   2.6309  112.036   5.1687 -2.956863 5.799759 
1 1 1    7   15   14 o   66.113   6.3944   25.451   4.7778  -0.9166   6.0214   70.271   7.8505   25.364   11.051  110.202   6.2503 -84.83827 12.69642 
1 1 1    7   15   15 o   72.348   4.9742   30.273   4.0936   24.833   5.9906   35.039   5.6068   64.841   8.2604   77.613   6.3683 -12.77212 10.43023 
1 1 1    7   15   16 o  145.766   2.8326  121.865   4.7254  123.498   6.6482  120.196   6.7178  146.579   3.9631  144.590   4.0597 1.988876 5.673368 
1 1 1    7   15   17 o  109.736   4.9062   69.468   6.1616  109.849   77.928   69.214   6.1809  102.497   41.891  109.531   4.9308 -7.033859 42.18033 
1 1 1    7   15   18 o  164.480   3.4764  155.561   6.5439   77.149   79.789  156.092   6.5660   87.484   39.068  164.759   3.4822 -77.27454 39.22319 
1 1 1    7   16    0 o  155.475   3.7627  138.429   6.6951   74.574   98.101  138.728   6.7108  123.272   48.113  155.643   3.7674 -32.37079 48.26012 
1 1 1    7   16    1 o  247.344   46.908  400.684  127.925  400.684  127.925   0.0000   0.0000  247.344   46.908  ?   ?  0.000000 46.90794 
1 1 1    7   16    2 o  114.024   5.8250   74.731   7.5760 -46.5397   83.551   75.736   7.6073   83.402   38.312  114.791   5.8095 -31.38930 38.75004 
1 1 1    7   16    3 o  254.055   4.7794  369.819   13.896   0.0000   0.0000  369.819   13.896  ?   ?   254.055   4.7794 0.000000 4.779385 
1 1 1    7   16    4 o  150.656   2.3794  129.923   4.1026  129.969   4.1107  118.533   65.126  150.682   2.3837  135.725   39.524 14.95691 39.59599 
1 1 1    7   16    5 o  238.478   3.6787  325.723   10.040  326.401   10.117  281.379   81.812  238.725   3.7029  211.254   35.069 27.47073 35.26361 
1 1 1    7   16    6 o  189.521   2.1240  205.602   4.6069  218.009   5.2841  166.293   9.4055  195.149   2.3660  170.329   4.8250 24.81987 5.373841 
1 1 1    7   16    7 o   77.444   4.4383   34.487   3.9173   33.792   4.8137   35.850   6.7402   76.553   5.5316   78.609   7.5864 -2.055954 9.388918 
1 1 1    7   16    8 o   76.598   5.2297   33.815   4.5571   29.994   5.7376   40.345   7.5004   71.891   7.0649   83.349   7.9598 -11.45821 10.64288 
1 1 1    7   16    9 o   40.658   10.400   9.9340   4.8587   9.9019   5.9256   9.9998   8.4878   40.888   11.926   42.801   14.525 -1.912964 18.79372 
1 1 1    7   16   10 o  148.498   1.3182  126.213   2.2403  132.723   2.5306  102.625   4.8173  152.275   1.4521  133.834   3.1451 18.44160 3.464162 
1 1 1    7   16   11 o  128.197   1.6755   94.082   2.4583  101.705   2.7581   64.632   5.4211  133.285   1.8082  106.115   4.4638 27.16918 4.816154 
1 1 1    7   16   12 o   48.729   8.3361   14.131   4.4817   14.719   5.8239   13.276   7.0181   49.304   10.634   46.721   12.764 2.583347 16.61289 
1 1 1    7   16   13 o  166.634   1.9732  159.022   3.7629  161.495   4.2564  150.173   8.0515  167.906   2.2150  161.670   4.3516 6.236069 4.882897 
1 1 1    7   16   14 f  ?   ?  -21.1380   5.6367  -7.8903   7.3650 -39.8693   8.7576   22.856   10.785  ?   ?  0.000000 10.78510 
1 1 1    7   16   15 f  102.334   5.0837   60.375   5.9539   0.0000   0.0000   60.375   5.9539  ?   ?   102.334   5.0837 0.000000 5.083741 
1 1 1    7   16   16 o  116.519   4.5176   78.230   6.0243  148.522   96.864   77.957   6.0360  109.413   45.886  116.312   4.5344 -6.899040 46.10968 
1 1 1    7   17    0 o   82.117   4.9811   38.799   4.6591   38.904   4.6763   24.597   54.398   82.228   4.9928   85.976   35.053 -3.747665 35.40715 
1 1 1    7   17    1 f  148.848   2.0947  126.823   3.5684  126.765   3.5733  147.992   68.348  148.814   2.0981  149.662   39.374 -0.8470917 39.42960 
1 1 1    7   17    2 o   61.439   8.0689   22.075   5.5364   21.689   5.5624   63.052   57.311   60.871   8.1927  104.535   37.584 -43.66475 38.46621 
1 1 1    7   17    3 o   72.560   6.0286   30.421   4.9609   32.298   6.0135   26.422   8.7776   74.642   7.1261   66.595   11.956 8.046944 13.91878 
1 1 1    7   17    4 o  152.073   1.3531  132.354   2.3550  128.788   2.6649  145.070   5.0321  150.007   1.5523  159.171   2.7624 -9.164856 3.168642 
1 1 1    7   17    5 o   70.588   5.0844   28.726   4.0799   22.809   4.8449   43.154   7.5652   62.630   6.8723   86.265   7.7453 -23.63585 10.35458 
1 1 1    7   17    6 f  249.011   3.0763  355.155   8.7668  337.658   11.258  382.115   13.974  242.715   4.0528  258.123   4.7304 -15.40759 6.229141 
1 1 1    7   17    7 o   74.897   4.9859   32.331   4.2493   28.841   5.3307   38.412   7.0376   70.506   6.6863   81.311   7.6527 -10.80538 10.16225 
1 1 1    7   17    8 o   25.364   10.332   1.4521   4.7207  -6.2054   5.6068   20.099   8.7494   19.997   9.4281   57.481   13.526 -37.48399 16.48737 
1 1 1    7   17    9 o   65.536   5.5199   24.859   4.1015   38.327   5.1991   2.6647   6.6742   81.462   5.6109   30.757   12.372 50.70477 13.58515 
1 1 1    7   17   10 o   43.985   10.070   11.698   4.9599   20.351   6.3874  -1.4452   7.8719   58.383   9.9140   28.760   12.581 29.62357 16.01747 
1 1 1    7   17   11 o   47.612   8.9160   13.584   4.6798   25.986   6.0447  -4.9719   7.3937   66.489   8.1120   24.931   11.432 41.55724 14.01771 
1 1 1    7   17   12 f  117.322   3.5342   78.986   4.7454   76.980   5.4886   84.924   9.4437  115.762   4.1428  120.997   6.8478 -5.235077 8.003488 
1 1 1    7   17   13 o   59.485   12.519   21.788   8.2529   39.506   71.908   21.551   8.3078   86.459   37.917   59.119   12.661 27.34063 39.97451 
1 1 1    7   17   14 o  113.972   5.7508   75.250   7.4769   58.010   77.534   75.411   7.5119   89.792   39.375  114.090   5.7719 -24.29760 39.79601 
1 1 1    7   18    0 o  184.435   2.4157  194.762   5.0990  177.573   6.1364  233.104   9.1649  176.079   3.0451  201.677   3.9708 -25.59811 5.003972 
1 1 1    7   18    1 o  286.746   5.7491  472.048   18.867   0.0000   0.0000  472.048   18.867  ?   ?   286.746   5.7491 0.000000 5.749149 
1 1 1    7   18    2 o  108.496   3.2860   67.433   4.0802   66.770   5.2873   68.409   6.4155  107.920   4.2809  109.192   5.1338 -1.271660 6.684441 
1 1 1    7   18    3 o   35.165   11.585   6.8686   5.4054   6.8686   5.4054   0.0000   0.0000   35.165   11.585  ?   ?  0.000000 11.58503 
1 1 1    7   18    4 o   24.203   9.9935   0.9793   4.4924  -5.8608   5.3748   16.834   8.1829   19.658   9.2570   52.704   13.505 -33.04614 16.37310 
1 1 1    7   18    5 o   89.477   2.1536   45.840   2.2054   40.251   2.3090  103.921   7.4441   83.840   2.4065  134.570   4.8335 -50.72954 5.399448 
1 1 1    7   18    6 o   94.701   3.1233   51.386   3.3851   40.571   4.0336   77.146   6.2252   84.104   4.1906  115.941   4.6916 -31.83675 6.290606 
1 1 1    7   18    7 o   29.299   11.417   3.1376   5.5174   4.6343   7.1068   0.8670   8.7535   33.906   13.028   32.502   13.721 1.404022 18.92033 
1 1 1    7   18    8 o  112.888   2.9835   73.030   3.8545   73.666   4.4005   70.936   7.9890  113.354   3.3921  110.796   6.3267 2.557983 7.178682 
1 1 1    7   18    9 o   36.398   10.987   7.8243   4.9605   5.1382   6.1901   12.645   8.2925   33.162   12.284   46.088   14.263 -12.92554 18.82369 
1 1 1    7   18   10 o  192.997   2.4186  213.405   5.3421  212.003   6.4944  216.338   9.3941  192.304   2.9509  194.073   4.2295 -1.768860 5.157188 
1 1 1    7   18   11 o  105.891   6.1623   64.955   7.4357   62.803   78.082   64.975   7.4696   95.895   40.756  105.901   6.1900 -10.00597 41.22311 
1 1 1    7   18   12 o   30.151   12.598   1.4625   7.2608   32.860   71.817   1.1382   7.2982   83.901   37.293   29.882   12.567 54.01915 39.35384 
1 1 1    7   19    0 f   19.692   9.2513  -5.5853   5.3135   3.5105   6.4596 -24.6176   9.3440   31.500   12.332   20.036   10.000 11.46437 15.87701 
1 1 1    7   19    1 o  142.489   2.5292  116.272   4.1243  124.151   4.8618   96.048   7.7893  147.220   2.8856  129.334   5.2624 17.88562 6.001631 
1 1 1    7   19    2 o   78.104   5.2158   35.185   4.6354   30.064   5.3282   51.121   9.4003   71.994   6.5381   93.636   8.8782 -21.64186 11.02582 
1 1 1    7   19    3 o  134.570   1.5964  103.660   2.4586  100.421   2.7176  118.266   5.7709  132.445   1.7929  143.643   3.5104 -11.19809 3.941760 
1 1 1    7   19    4 o  107.766   43.942   69.522   85.494   69.522   85.494   0.0000   0.0000  107.766   43.942  ?   ?  0.000000 43.94201 
1 1 1    7   19    5 o  168.547   2.2166  162.682   4.2756  162.789   5.6583  162.539   6.5278  168.554   2.9332  168.387   3.3874 0.1671448 4.480863 
1 1 1    7   19    6 o   85.264   4.2577   41.727   4.1547   42.752   4.9438   39.262   7.6659   86.107   5.0387   81.958   8.2867 4.149109 9.698348 
1 1 1    7   19    7 f   80.924   5.3327   37.830   4.9111   74.107   6.1771 -24.5000   8.0969  113.565   4.7527   17.681   8.8931 95.88456 10.08338 
1 1 1    7   19    8 o  114.838   5.7231   75.964   7.5216   64.228   85.877   76.055   7.5507  100.433   42.714  114.904   5.7419 -14.47028 43.09853 
1 1 1    7   19    9 f  181.196   3.9248  188.523   8.1389  166.673   91.470  188.698   8.1713  132.579   47.501  181.277   3.9387 -48.69824 47.66363 
1 1 1    7   20    0 o   54.713   9.2229   17.794   5.5696   35.087   7.1744  -8.4356   8.8359   77.513   8.2125   25.749   12.043 51.76443 14.57698 
1 1 1    7   20    1 o  183.139   3.7010  192.309   7.7570   0.0000   0.0000  192.309   7.7570  ?   ?   183.139   3.7010 0.000000 3.700968 
1 1 1    7   20    2 o  114.825   2.4292   75.515   3.1922   93.430   4.0670   46.767   5.1519  127.703   2.7828   90.092   5.0166 37.61132 5.736737 
1 1 1    7   20    3 o  136.805   1.9540  107.162   3.0593  105.932   3.3471  113.401   7.5404  136.009   2.1503  140.525   4.6886 -4.516312 5.158154 
1 1 1    7   20    4 o  108.797   3.0621   67.842   3.8127   78.270   5.1741   55.452   5.6399  116.803   3.8706   98.099   5.0406 18.70425 6.355215 
1 1 1    7   20    5 o   95.690   8.9830   53.621   9.7224   12.091   87.540   54.140   9.7829   88.980   40.228   96.152   8.9947 -7.172363 41.22086 
1 1 1    7   20    6 o   84.103   9.0976   41.600   8.6170   6.5303   86.526   41.951   8.6601   86.282   39.393   84.460   9.1031 1.822517 40.43073 
1 1 1    7   20    7 o   81.457   8.4601   38.958   7.7717   23.362   77.557   39.116   7.8110   86.155   38.493   81.617   8.4864 4.538071 39.41775 
1 1 1    7   21    0 o   44.270   11.107   11.885   5.6181   14.934   7.0317   6.5020   9.3418   49.506   12.429   39.107   14.957 10.39882 19.44759 
1 1 1    7   21    1 o   43.581   10.552   11.511   5.2068   11.127   5.2270   60.986   59.384   42.849   10.693   97.300   37.584 -54.45144 39.07547 
1 1 1    7   21    2 o  155.898   5.0216  139.712   8.9594   36.328   92.541  140.690   9.0017   96.349   42.603  156.442   5.0277 -60.09312 42.89898 
1 1 1    7   21    3 o  111.493   5.1952   71.500   6.6290  126.663   99.056   71.252   6.6439  121.369   48.047  111.297   5.2160 10.07218 48.32906 
1 1 1    7   21    4 o   31.590   14.005  -2.7656   10.064   57.877   88.502  -3.5600   10.130   98.805   42.710   31.136   13.911 67.66955 44.91842 
1 1 1    8  -14    1 o   46.607   15.840   14.727   10.096   15.251   10.161 -25.3074   88.834   47.267   15.893   58.064   29.237 -10.79704 33.27741 
1 1 1    8  -14    2 o   46.270   15.617   14.123   9.8124   15.106   9.8878 -49.5980   79.610   47.543   15.669   56.761   28.457 -9.217953 32.48582 
1 1 1    8  -14    3 o   46.897   13.507   14.352   7.6431   15.932   9.4680   11.397   12.950   49.015   15.252   45.059   17.510 3.955364 23.22153 
1 1 1    8  -14    4 o   92.550   6.7483   50.447   7.0986   75.288   9.2667   15.168   11.043  112.944   7.2067   48.544   16.567 64.40009 18.06646 
1 1 1    8  -14    5 o   59.926   9.9843   22.030   6.6065   25.441   9.7797   19.167   8.9601   62.728   13.980   54.265   14.246 8.462799 19.95985 
1 1 1    8  -14    6 o   57.885   11.995   21.046   7.6851 -36.1409   10.393   90.029   11.415   18.678   9.4731  123.373   8.1302 -104.6955 12.48354 
1 1 1    8  -14    7 o   56.112   11.503   19.611   7.1391   44.974   9.6274 -11.3729   10.641   86.404   9.9155   26.894   12.771 59.50916 16.16862 
1 1 1    8  -13    0 o   47.299   12.853   14.682   7.1390   10.796   10.337   18.226   9.8716   42.483   15.847   51.691   15.476 -9.208538 22.15000 
1 1 1    8  -13    1 o   94.443   6.2933   52.426   6.7632   48.119   10.416   55.566   8.8931   88.419   10.498   96.404   8.1365 -7.984741 13.28204 
1 1 1    8  -13    2 o   87.325   6.7762   44.919   6.7191   19.839   9.5574   69.429   9.4480   54.840   14.859  108.267   7.6748 -53.42643 16.72374 
1 1 1    8  -13    3 o   59.364   9.8853   21.563   6.4798 -10.4982   8.6548   62.460   9.7748   23.689   11.324  102.493   8.4072 -78.80398 14.10388 
1 1 1    8  -13    4 o   42.957   14.975   10.866   9.0421   10.074   9.1196   56.830   69.476   42.001   15.004   81.106   36.321 -39.10540 39.29788 
1 1 1    8  -13    5 o   72.630   10.852   32.150   8.7441 -16.8395   83.202   32.698   8.7928   70.562   34.082   73.273   10.810 -2.711304 35.75561 
1 1 1    8  -13    6 o   91.001   5.9562   48.188   6.1689   63.963   9.4161   36.325   8.1654  104.265   7.9510   77.960   9.3376 26.30431 12.26412 
1 1 1    8  -13    7 o   27.944   11.829   0.7750   6.5350 -31.2862   10.265   22.627   8.4743   19.642   9.8964   60.265   12.688 -40.62310 16.09112 
1 1 1    8  -13    8 o   31.282   12.697   2.8563   7.0970   24.490   11.226 -11.5467   9.1598   61.863   15.800   24.377   11.652 37.48643 19.63153 
1 1 1    8  -13    9 o   16.901   8.4148 -16.0264   6.4452 -16.2710   11.137 -15.9032   7.9032   25.836   12.477   20.016   9.8463 5.819616 15.89386 
1 1 1    8  -13   10 o   18.614   9.4474 -37.7340   10.461 -38.6327   10.530   30.391   91.675   18.546   9.4197   85.889   39.697 -67.34256 40.79972 
1 1 1    8  -13   11 o   90.865   6.5401   48.058   6.7557   16.311   82.730   48.272   6.7783   81.719   37.749   91.066   6.5475 -9.347099 38.31290 
1 1 1    8  -12    0 o  120.207   5.5201   84.000   7.5941   88.558   11.049   79.918   10.455  122.173   7.9450  116.051   7.9195 6.122726 11.21791 
1 1 1    8  -12    1 o   35.457   13.152   6.5112   7.1009   15.608   9.8402  -3.3731   10.257   49.277   15.582   30.672   13.827 18.60541 20.83212 
1 1 1    8  -12    2 o  162.762   3.6473  152.429   6.7940  168.019   9.0634  132.433   10.265  170.593   4.6423  151.028   5.9387 19.56487 7.537805 
1 1 1    8  -12    3 o  110.662   5.4001   70.843   6.8391   72.648   8.8139   68.112   10.842  111.466   6.9437  107.173   8.9204 4.292854 11.30431 
1 1 1    8  -12    4 o   54.869   12.401   18.784   7.6044   28.613   10.254   6.7717   11.336   67.513   13.738   40.838   16.226 26.67551 21.26075 
1 1 1    8  -12    5 o  137.414   4.1638  108.643   6.5482   73.059   8.9494  149.644   9.6065  111.914   7.0229  161.023   5.2129 -49.10908 8.746194 
1 1 1    8  -12    6 o   78.608   7.8127   36.327   6.9355   54.430   9.9737   19.378   9.6508   95.937   9.1965   55.436   14.894 40.50190 17.50444 
1 1 1    8  -12    7 o   22.429   10.571  -7.3687   7.0371 -44.4474   10.171   26.676   9.7462  ?   ?    65.598   13.434 0.000000 13.43410 
1 1 1    8  -12    8 o   30.973   12.425   3.0153   6.7114   53.255   10.538 -31.2727   8.7054   94.803   9.8564   17.073   8.6603 77.73064 13.12052 
1 1 1    8  -12    9 o   35.601   12.482   6.7966   6.2861 -34.1202   10.065   32.965   8.0490   18.762   9.4945   74.456   9.6746 -55.69375 13.55517 
1 1 1    8  -12   10 o   79.584   5.4679   36.673   4.9500   29.415   8.5444   40.340   6.0729   69.896   11.049   83.308   6.4190 -13.41262 12.77814 
1 1 1    8  -12   11 o   73.640   5.8743   31.478   4.9096   52.355   7.5092   15.891   6.4885   94.863   6.9654   50.967   11.408 43.89678 13.36664 
1 1 1    8  -12   12 o   84.346   4.5725   41.027   4.3974   14.880   6.8595   59.269   5.7295   49.201   12.234  101.485   4.9331 -52.28324 13.19094 
1 1 1    8  -12   13 o  129.274   2.6166   95.781   3.8712  194.073   6.6495   45.386   4.7613  183.948   3.1586   88.708   4.7068 95.24033 5.668385 
1 1 1    8  -11    0 o   61.154   10.568   22.940   7.1285   12.854   9.9413   33.614   10.227   45.999   15.719   73.403   12.630 -27.40411 20.16390 
1 1 1    8  -11    1 o   94.170   5.8917   51.586   6.3178   44.886   9.0246   58.025   8.8473   86.774   9.2291   99.289   7.8500 -12.51537 12.11602 
1 1 1    8  -11    2 o   39.545   12.868   9.2497   6.6769   33.072   9.8296 -11.1581   9.0979   73.440   12.118   24.433   11.660 49.00742 16.81675 
1 1 1    8  -11    3 o   79.295   10.232   37.649   9.0690   38.323   9.1681   6.9859   61.851   80.006   10.248   72.795   33.262 7.211487 34.80513 
1 1 1    8  -11    4 o   17.535   8.8432 -26.2595   8.3048   19.826   80.646 -26.7534   8.3492   82.719   37.866   17.490   8.8264 65.22900 38.88109 
1 1 1    8  -11    5 o   29.165   11.679   2.6554   5.9178   42.738   11.182 -12.9364   6.9745   84.175   11.943   19.364   9.4682 64.81139 15.24072 
1 1 1    8  -11    6 o   67.024   7.1039   26.294   5.3660  -5.8240   10.389   37.981   6.2667   29.984   13.674   80.742   6.8463 -50.75790 15.29200 
1 1 1    8  -11    7 o   69.309   7.4630   28.142   5.8264   24.567   10.705   29.647   6.9453   62.745   15.092   70.862   8.7498 -8.117352 17.44483 
1 1 1    8  -11    8 o   47.314   10.485   13.606   5.5280 -14.6537   9.7634   26.940   6.7065   24.255   11.706   67.486   8.9005 -43.23090 14.70508 
1 1 1    8  -11    9 o   58.909   14.154   21.472   9.4234   21.947   9.4562 -46.5674  113.222   59.571   14.091   84.774   40.640 -25.20306 43.01311 
1 1 1    8  -11   10 o   18.897   9.4595 -23.7736   8.6411 -11.7840   57.830 -24.0474   8.7392   69.974   32.044   19.001   9.5117 50.97387 33.42608 
1 1 1    8  -11   11 o   62.925   7.4396   23.215   5.2539   27.157   7.5054   19.427   7.3571   67.532   10.015   56.505   11.759 11.02665 15.44584 
1 1 1    8  -11   12 o   90.404   4.6253   47.086   4.7695   51.538   6.4219   41.609   7.1224   94.386   5.9759   84.496   7.4413 9.890129 9.543841 
1 1 1    8  -11   13 o   64.015   6.9747   23.946   5.0272   19.319   6.3534   31.694   8.2213   56.720   10.161   73.043   10.106 -16.32257 14.33040 
1 1 1    8  -11   14 o  113.391   2.8070   73.690   3.6427   77.223   4.1579   62.024   7.5551  116.055   3.1305  103.494   6.4102 12.56145 7.133736 
1 1 1    8  -10    0 o  119.647   5.0154   82.571   6.8675   71.618   9.1977   96.371   10.324  110.712   7.3002  128.582   7.0424 -17.86999 10.14336 
1 1 1    8  -10    1 o   25.960   11.886  -4.9242   7.9508   13.722   10.680 -28.1011   11.908   48.232   16.293   23.190   11.528 25.04144 19.95938 
1 1 1    8  -10    2 o  115.187   5.3855   76.470   7.0994   77.886   9.0975   74.264   11.353  115.786   6.8967  112.491   8.8913 3.294556 11.25254 
1 1 1    8  -10    3 f  119.761   5.1040   82.553   6.9955   65.518   9.1207  106.893   10.902  106.065   7.5633  135.745   7.0420 -29.68015 10.33405 
1 1 1    8  -10    4 o   24.686   11.461  -6.4495   7.7692 -24.6952   10.418   16.414   11.662   21.819   10.836   52.444   17.003 -30.62550 20.16241 
1 1 1    8  -10    6 o   89.429   7.7117   46.592   7.8155   52.534   10.372   38.787   11.888   94.529   9.7261   80.031   13.457 14.49790 16.60391 
1 1 1    8  -10    7 o   33.893   13.290   4.1969   7.5119   18.402   10.305 -11.9116   10.974   54.801   15.653   27.802   13.133 26.99978 20.43236 
1 1 1    8  -10    8 o   95.249   6.1316   52.461   6.6484   20.631   8.9169   92.308   9.9767   58.008   13.658  126.304   6.9284 -68.29698 15.31470 
1 1 1    8  -10    9 o  113.157   5.6245   73.664   7.2839   73.823   7.3070   48.607   91.693  113.277   5.6363  100.337   43.423 12.94035 43.78677 
1 1 1    8  -10   10 o  211.157   47.512  358.115  112.042  358.115  112.042   0.0000   0.0000  211.157   47.512  ?   ?  0.000000 47.51244 
1 1 1    8  -10   11 o  106.137   3.9727   64.635   4.8256   84.499   6.6783   42.932   6.9805  121.281   4.8115   85.955   7.1612 35.32566 8.627421 
1 1 1    8  -10   12 o  240.705   2.9423  332.028   8.1054  417.902   11.772  254.629   11.176  269.910   3.8111  210.561   4.6379 59.34842 6.002862 
1 1 1    8  -10   13 o  357.414   5.3843  734.592   22.024  947.081   32.527  554.699   29.929  405.135   7.0153  309.474   8.4501 95.66101 10.98270 
1 1 1    8  -10   14 o  111.825   2.0587   71.609   2.6347   84.150   3.1370   41.581   4.8540  121.214   2.2613   84.914   5.0171 36.29967 5.503182 
1 1 1    8  -10   15 o  157.517   1.3457  142.023   2.4259  161.746   2.7586   74.742   5.0952  168.095   1.4340  114.135   3.9007 53.95995 4.155974 
1 1 1    8   -9    0 o   69.239   9.4250   28.479   7.2744   2.6397   9.2185   71.122   11.843   34.642   14.311  109.951   9.5048 -75.30844 17.17970 
1 1 1    8   -9    1 o  133.355   4.3561  102.153   6.6481  112.906   9.1311   90.024   9.6983  140.007   5.6987  124.660   6.8237 15.34711 8.890360 
1 1 1    8   -9    2 o   38.850   15.822   4.0929   11.066   4.0929   11.066   0.0000   0.0000   38.850   15.822  ?   ?  0.000000 15.82165 
1 1 1    8   -9    3 o   82.413   35.911   15.579   63.587   47.133   90.674 -14.9525   89.194  100.392   43.314   85.385   39.356 15.00720 58.52333 
1 1 1    8   -9    4 o   49.999   12.382   15.199   7.0477  -3.1075   9.6645   35.992   10.300   30.815   13.690   77.631   11.978 -46.81630 18.19026 
1 1 1    8   -9    5 o  155.664   5.1476  139.176   9.1704   0.0000   0.0000  139.176   9.1704  ?   ?   155.664   5.1476 0.000000 5.147565 
1 1 1    8   -9    7 o   65.766   8.1511   25.338   6.0035   40.163   8.9395   13.158   8.1026   82.737   9.6206   47.009   14.009 35.72763 16.99439 
1 1 1    8   -9    8 o   68.432   7.6727   27.334   5.9055 -14.1554   8.1477   73.254   8.5717   21.444   10.430  112.620   6.6804 -91.17541 12.38575 
1 1 1    8   -9    9 o  151.746   2.8642  131.910   4.9742  136.458   7.4101  128.179   6.7109  154.244   4.1977  149.514   3.9220 4.729980 5.744802 
1 1 1    8   -9   10 o  319.789   6.8598  588.906   25.106   0.0000   0.0000  588.906   25.106  ?   ?   319.789   6.8598 0.000000 6.859807 
1 1 1    8   -9   11 o   45.696   10.262   12.592   5.2357   10.744   6.6183   15.682   8.5592   42.553   12.656   50.885   14.172 -8.331760 19.00113 
1 1 1    8   -9   12 o   91.406   4.6135   48.076   4.8105   75.337   5.6636 -22.5219   9.1143  114.588   4.3187   20.224   10.059 94.36479 10.94670 
1 1 1    8   -9   13 f  111.518   3.0213   71.259   3.8560   90.107   4.4389   13.298   7.7842  125.397   3.0931   47.048   13.654 78.34932 14.00010 
1 1 1    8   -9   14 o   93.495   3.3249   50.104   3.5577   39.325   3.8625  110.427   9.1371   82.795   4.0763  138.569   5.7616 -55.77402 7.057782 
1 1 1    8   -9   15 o   79.996   1.5715   36.633   1.4387   35.965   1.4632   56.086   7.8961   79.263   1.6130   98.375   7.0604 -19.11224 7.242286 
1 1 1    8   -9   16 o   73.459   3.3256   30.934   2.7959   30.962   2.8003   22.014   49.920   73.493   3.3293   78.549   32.942 -5.056480 33.10944 
1 1 1    8   -8    0 o  101.034   6.3544   59.031   7.3100   10.246   9.5140  129.338   11.421   43.742   15.355  149.790   6.6625 -106.0483 16.73811 
1 1 1    8   -8    1 o  161.557   4.2152  149.738   7.7936   95.055   10.061  231.798   12.324  128.267   6.8786  200.849   5.3616 -72.58211 8.721320 
1 1 1    8   -8    2 o   93.625   6.4742   50.666   6.8944   12.095   9.4107   95.351   10.129   46.236   15.289  128.509   6.9126 -82.27306 16.77877 
1 1 1    8   -8    3 o   87.189   7.0469   44.032   6.9715   25.933   9.2755   67.532   10.569   65.619   12.811  107.831   8.6370 -42.21130 15.45038 
1 1 1    8   -8    5 o   48.787   11.403   14.345   6.2524   26.269   9.4275   4.9828   8.3539   66.101   12.925   36.306   14.076 29.79464 19.11021 
1 1 1    8   -8    6 o  300.878   5.8704  519.785   20.214   0.0000   0.0000  519.785   20.214  ?   ?   300.878   5.8704 0.000000 5.870400 
1 1 1    8   -8    7 o  146.923   3.0247  123.632   5.0859   98.067   6.5384  162.799   8.0930  130.790   4.3681  168.527   4.1960 -37.73703 6.056989 
1 1 1    8   -8    8 o  460.538   9.0789  1223.45   47.851  1235.46   49.110  998.035  212.753  462.712   9.2738  371.436   51.429 91.27579 52.25809 
1 1 1    8   -8    9 o   83.355   5.4361   40.045   5.1575   66.476   6.3809  -9.7601   8.7590  107.637   5.1799   24.922   11.761 82.71523 12.85085 
1 1 1    8   -8   10 o  233.714   3.0649  312.870   8.1980  315.273   10.860  309.687   12.500  234.524   4.0460  232.368   4.7004 2.156189 6.201939 
1 1 1    8   -8   11 o  427.080   5.9948  1047.87   29.301  1003.33   40.778  1095.42   42.130  417.052   8.5436  435.813   8.4468 -18.76041 12.01423 
1 1 1    8   -8   12 o  263.223   3.5934  397.074   10.825  369.003   14.437  433.125   16.360  253.573   4.9747  274.685   5.2043 -21.11220 7.199489 
1 1 1    8   -8   13 o  283.722   3.7050  461.418   12.030  467.599   16.807  454.924   17.228  285.391   5.1457  281.459   5.3484 3.931427 7.421805 
1 1 1    8   -8   14 o  285.063   3.7156  465.842   12.122  450.980   16.615  482.754   17.724  280.239   5.1805  289.911   5.3420 -9.671844 7.441385 
1 1 1    8   -8   15 o   82.875   1.3536   39.312   1.2838   37.344   1.3159   78.145   5.8460   80.773   1.4236  116.706   4.3769 -35.93299 4.602571 
1 1 1    8   -8   16 o  158.515   0.8413  143.799   1.5262  136.966   1.6426  186.949   4.1278  154.702   0.9277  180.698   1.9960 -25.99602 2.201096 
1 1 1    8   -8   17 o   28.161   9.6398   4.2271   3.7391   4.3183   3.7568  -5.3864   38.553   28.374   9.6629   61.407   27.308 -33.03313 28.96731 
1 1 1    8   -7    0 o  136.715   6.2495  107.452   9.7782  107.452   9.7782   0.0000   0.0000  136.715   6.2495  ?   ?  0.000000 6.249506 
1 1 1    8   -7    1 f  109.351   7.7309   69.188   9.6127   69.714   9.6714   26.293   87.381  109.765   7.7487   99.208   42.661 10.55669 43.35890 
1 1 1    8   -7    2 o  106.045   6.1881   64.797   7.4775   65.390   80.828   64.792   7.5097  110.588   43.521  106.038   6.2153 4.550026 43.96258 
1 1 1    8   -7    3 o  102.771   4.9141   60.562   5.7798   53.867   8.6694   65.918   7.7546   96.447   7.9243  106.958   6.3638 -10.51052 10.16324 
1 1 1    8   -7    4 o  103.933   4.9082   61.929   5.8381   33.644   7.8620   96.696   8.7164   75.872   9.2455  129.817   5.8669 -53.94476 10.94986 
1 1 1    8   -7    5 o   80.437   34.803   2.6483   58.877   2.6483   58.877   0.0000   0.0000   80.437   34.803  ?   ?  0.000000 34.80297 
1 1 1    8   -7    6 o  489.599   7.1200  1376.72   39.895  1133.82   54.158  1664.89   58.991  443.301   10.675  537.606   9.5878 -94.30527 14.34857 
1 1 1    8   -7    7 f  161.121   2.7611  148.632   5.0913  129.790   5.8905  204.285   10.124  150.540   3.4190  188.795   4.6854 -38.25482 5.800189 
1 1 1    8   -7    8 o  389.096   7.7896  870.175   34.687  872.932   35.387  802.568  175.240  389.680   7.9349  347.943   45.067 41.73718 45.75975 
1 1 1    8   -7    9 o  170.466   3.8601  166.470   7.5306   89.743   68.615  167.405   7.5764  119.812   41.282  170.944   3.8727 -51.13149 41.46356 
1 1 1    8   -7   10 o  154.759   2.3819  137.112   4.2188  142.150   5.4983  129.900   6.5784  157.554   3.0493  150.580   3.8173 6.973618 4.885684 
1 1 1    8   -7   11 o  163.790   1.9239  153.561   3.6064  142.348   4.4290  175.627   6.2128  157.681   2.4543  175.118   3.1000 -17.43762 3.953918 
1 1 1    8   -7   12 o  124.622   2.2358   88.913   3.1888   95.092   4.2828   81.225   4.7769  128.860   2.9041  119.072   3.5054 9.787277 4.552134 
1 1 1    8   -7   13 o  267.964   3.2123  411.322   9.8513  403.488   13.755  419.573   14.116  265.261   4.5309  270.493   4.5599 -5.231812 6.428159 
1 1 1    8   -7   14 o   41.499   6.5421   10.140   3.0042   11.996   3.4802   4.7131   5.9507   45.147   6.9594   32.369   12.033 12.77792 13.90089 
1 1 1    8   -7   15 o   53.021   3.1405   16.163   1.8972   9.8597   2.0567   52.136   4.9135   41.225   4.4287   95.334   4.5035 -54.10958 6.316248 
1 1 1    8   -7   16 o  172.975   0.8144  171.228   1.6122  164.800   1.7021  227.315   5.0280  169.697   0.8764  199.247   2.2050 -29.55072 2.372775 
1 1 1    8   -7   17 o  ?   ?  -11.3750   3.0719  -9.4672   3.5011 -17.7565   6.4032   12.196   6.0926   16.303   8.1583 -4.106442 10.18222 
1 1 1    8   -7   18 o  111.081   0.9308   70.616   1.1833   70.616   1.1839   70.843   39.461  111.081   0.9312  102.810   30.979 8.270500 30.99295 
1 1 1    8   -6    0 o  198.586   4.2619  226.032   9.6861   0.0000   0.0000  226.032   9.6861  ?   ?   198.586   4.2619 0.000000 4.261888 
1 1 1    8   -6    1 o   89.613   6.5117   46.349   6.6327   17.709   9.7252   71.255   9.0692   54.332   15.098  111.134   7.1687 -56.80213 16.71337 
1 1 1    8   -6    2 o   18.754   9.3457 -20.7555   8.0247 -10.6290   10.405 -35.6238   12.607   27.693   12.990   22.714   11.378 4.979698 17.26844 
1 1 1    8   -6    3 o   34.309   12.897   5.0300   6.8733 -18.0363   8.6136   45.461   11.404   20.890   10.277   87.999   11.607 -67.10956 15.50240 
1 1 1    8   -6    5 o   94.550   5.1223   51.385   5.5221   49.916   6.7498   54.357   9.6027   93.069   6.3755   96.854   8.7579 -3.785019 10.83270 
1 1 1    8   -6    6 o  245.378   4.6947  344.973   13.184  288.384  106.643  345.851   13.286  209.066   45.834  245.688   4.7250 -36.62149 46.07710 
1 1 1    8   -6    7 o   18.336   8.8483  -8.7964   5.5759   16.343   7.4064 -41.6860   8.4715   52.177   12.555  ?   ?  0.000000 12.55526 
1 1 1    8   -6    8 o  127.222   3.2976   92.674   4.8012   92.727   4.8142   82.845   65.381  127.258   3.3055  117.733   40.310 9.525131 40.44529 
1 1 1    8   -6    9 o  204.658   3.9959  239.900   9.3593  351.466   94.728  238.800   9.4054  236.923   36.075  204.187   4.0248 32.73634 36.29865 
1 1 1    8   -6   10 o  188.170   1.8579  202.658   4.0010  203.866   5.4277  201.219   5.9208  188.714   2.5131  187.477   2.7595 1.236511 3.732418 
1 1 1    8   -6   11 o  168.465   1.7820  162.435   3.4358  193.185   5.4427  142.063   4.4300  183.698   2.5889  157.532   2.4572 26.16618 3.569318 
1 1 1    8   -6   12 o  197.916   2.0669  224.217   4.6816  216.610   6.7932  231.097   6.4609  194.493   3.0519  200.903   2.8100 -6.409302 4.148525 
1 1 1    8   -6   13 o  140.872   0.9497  113.567   1.5311  105.745   1.7469  139.489   3.1801  135.932   1.1229  156.109   1.7799 -20.17702 2.104546 
1 1 1    8   -6   14 o   68.743   3.1433   27.066   2.4729   31.079   2.9871   18.326   4.4086   73.653   3.5437   56.027   7.0302 17.62589 7.872845 
1 1 1    8   -6   15 o   86.068   1.3761   42.397   1.3554   41.280   1.4206   53.741   4.5265   84.925   1.4617   96.825   4.0849 -11.90023 4.338515 
1 1 1    8   -6   16 o  124.926   0.9925   89.315   1.4189   92.607   1.4992   61.016   4.3952  127.207   1.0298  103.178   3.7221 24.02854 3.861965 
1 1 1    8   -6   17 o  102.421   1.0459   60.035   1.2259   58.865   1.2487   91.242   6.4483  101.417   1.0758  126.115   4.4677 -24.69762 4.595369 
1 1 1    8   -6   18 o  131.482   0.8346   98.934   1.2558   98.165   1.2793  119.264   6.5795  130.970   0.8535  144.213   3.9865 -13.24246 4.076866 
1 1 1    8   -6   19 o   11.850   5.8100  -5.3465   2.6802  -8.5400   2.8148   25.670   8.7721   10.476   5.2659   65.276   12.191 -54.79973 13.27925 
1 1 1    8   -5    0 o   90.094   9.7573   47.298   9.8998   46.900   9.9473   88.655  101.374   89.694   9.8528  126.448   49.032 -36.75375 50.01207 
1 1 1    8   -5    1 o  131.648   6.8359   99.737   10.264   58.756   71.958  100.588   10.370  108.126   41.475  132.205   6.8775 -24.07848 42.04156 
1 1 1    8   -5    2 o  110.009   4.8347   69.346   6.0868   11.695   7.8801  154.628   9.5842   45.004   13.900  164.258   5.0983 -119.2540 14.80549 
1 1 1    8   -5    3 f   46.863   11.271   13.159   5.9712 -38.3160   7.7438   88.650   9.3779  ?   ?   124.143   6.6246 0.000000 6.624564 
1 1 1    8   -5    4 o  226.188   2.8575  292.880   7.3969  262.454   9.6539  336.138   11.511  214.077   3.9404  242.260   4.1517 -28.18338 5.723938 
1 1 1    8   -5    5 f  470.562   6.7910  1269.95   36.572  1033.38   49.613  1551.47   54.122  423.869   10.227  519.643   9.1006 -95.77411 13.69021 
1 1 1    8   -5    6 o  450.493   6.5148  1163.65   33.588  1169.41   47.491  1157.88   47.511  451.156   9.1978  448.916   9.2477 2.240021 13.04298 
1 1 1    8   -5    7 o  335.851   6.5807  646.753   25.294   0.0000   0.0000  646.753   25.294  ?   ?   335.851   6.5807 0.000000 6.580688 
1 1 1    8   -5    8 o  245.891   4.3975  346.295   12.375  345.924   12.471  370.059   99.867  245.758   4.4341  244.484   36.835 1.273331 37.10138 
1 1 1    8   -5    9 o   61.012   5.6325   21.514   3.8885   43.025   5.4282  -1.1586   5.5730   86.474   5.5137   24.325   10.615 62.14816 11.96115 
1 1 1    8   -5   10 o  117.433   2.8065   78.944   3.7719  157.143   76.696   78.755   3.7765  156.194   41.996  117.292   2.8133 38.90170 42.09041 
1 1 1    8   -5   11 o  528.635   8.2349  1604.94   49.821  1810.96   72.054  1416.23   68.962  560.665   11.229  495.523   12.160 65.14172 16.55217 
1 1 1    8   -5   12 o  273.742   3.4553  429.105   10.825  462.298   15.648  398.642   14.991  284.037   4.8139  263.746   4.9664 20.29089 6.916546 
1 1 1    8   -5   13 f  219.658   2.3559  276.203   5.9226  244.217   7.3940  333.462   9.8929  206.519   3.1284  241.296   3.5824 -34.77713 4.756099 
1 1 1    8   -5   14 o  275.441   3.5772  434.572   11.276  400.833   15.165  476.299   16.865  264.405   5.0115  288.211   5.1129 -23.80588 7.159402 
1 1 1    8   -5   15 o  188.192   0.8590  202.675   1.8502  203.299   1.9306  195.648   6.4788  188.481   0.8950  184.828   3.0629 3.652496 3.190967 
1 1 1    8   -5   16 o  125.165   1.0267   89.656   1.4707   91.097   1.5254   70.646   5.5400  126.166   1.0564  111.003   4.3609 15.16331 4.487039 
1 1 1    8   -5   17 f  167.657   0.8414  160.860   1.6144  167.673   1.6781   76.148   5.9172  171.171   0.8566  115.224   4.4872 55.94716 4.568271 
1 1 1    8   -5   18 o  118.863   0.9923   80.857   1.3499   82.807   1.4026   56.388   4.9688  120.287   1.0189   99.148   4.3790 21.13990 4.495952 
1 1 1    8   -5   19 o   40.105   4.5546   9.3480   2.0534   9.2760   2.1178   10.477   8.3887   39.924   4.7268   43.255   14.441 -3.330193 15.19461 
1 1 1    8   -5   20 o  135.686   4.5295  105.678   7.0337   0.0000   0.0000  105.678   7.0337  ?   ?   135.686   4.5295 0.000000 4.529476 
1 1 1    8   -4    0 o  119.320   6.0313   81.855   8.2095   81.545   8.2322  137.822  110.603  119.091   6.0600  147.111   52.283 -28.01994 52.63310 
1 1 1    8   -4    1 o  198.786   4.1219  226.329   9.3773  150.379   81.571  227.346   9.4399  151.960   44.229  199.231   4.1401 -47.27095 44.42206 
1 1 1    8   -4    2 o  150.753   2.8623  130.100   4.9383  120.189   6.5369  143.276   7.5369  144.870   3.9427  158.166   4.1637 -13.29610 5.734250 
1 1 1    8   -4    3 o  298.663   4.0810  510.825   13.949  454.413   18.952  577.512   20.605  281.571   5.8812  317.445   5.6717 -35.87350 8.170491 
1 1 1    8   -4    4 o  284.269   3.5348  462.667   11.500  450.944   15.978  475.266   16.564  280.568   4.9762  288.032   5.0250 -7.463776 7.071981 
1 1 1    8   -4    5 o  345.476   4.8762  683.665   19.279  667.049   27.193  700.459   27.338  341.072   6.9665  349.523   6.8343 -8.450623 9.759042 
1 1 1    8   -4    6 o  498.371   7.9439  1424.97   45.309  1472.82   64.538  1378.45   63.624  506.035   11.144  489.507   11.357 16.52802 15.91132 
1 1 1    8   -4    7 o  392.702   6.0565  883.772   27.220  960.401   39.163  812.161   37.859  409.097   8.3648  376.146   8.7946 32.95123 12.13731 
1 1 1    8   -4    8 o  272.516   4.8473  425.366   15.118   0.0000   0.0000  425.366   15.118  ?   ?   272.516   4.8473 0.000000 4.847299 
1 1 1    8   -4    9 o  441.059   9.6906  1117.44   48.915  1112.03   50.075  1230.30  228.594  439.944   9.9455  443.406   45.702 -3.461517 46.77153 
1 1 1    8   -4   10 o  366.930   7.6073  772.318   31.946  838.282  166.357  769.792   32.552  368.715   40.068  366.311   7.7647 2.404053 40.81352 
1 1 1    8   -4   11 o  186.304   1.7552  198.642   3.7423  199.240   4.9346  197.833   5.7414  186.574   2.3110  185.906   2.6985 0.6682281 3.552875 
1 1 1    8   -4   12 o  178.839   1.0112  183.027   2.0697  177.168   2.1759  238.680   6.7057  175.953   1.0806  204.190   2.8695 -28.23776 3.066240 
1 1 1    8   -4   13 o  101.662   1.9774   59.154   2.3006   61.906   2.5261   45.775   5.5703  103.998   2.1224   89.196   5.4833 14.80167 5.879780 
1 1 1    8   -4   14 o  255.477   4.5673  373.996   13.354   0.0000   0.0000  373.996   13.354  ?   ?   255.477   4.5673 0.000000 4.567327 
1 1 1    8   -4   15 o   98.982   1.2650   56.070   1.4330   55.616   1.4769   63.374   5.9191   98.579   1.3091  105.139   4.9191 -6.560020 5.090355 
1 1 1    8   -4   16 o  186.106   1.1162  198.216   2.3775  208.718   2.6559  155.863   5.3337  190.971   1.2152  164.979   2.8249 25.99126 3.075192 
1 1 1    8   -4   17 o  115.089   1.0403   75.802   1.3702   76.648   1.4260   65.616   4.9492  115.728   1.0766  106.991   4.0419 8.736839 4.182836 
1 1 1    8   -4   18 o  113.380   1.0119   73.569   1.3130   73.526   1.3469   74.394   5.8955  113.347   1.0383  113.882   4.5234 -0.5358658 4.641003 
1 1 1    8   -4   19 o  158.961   0.8116  144.606   1.4765  141.955   1.5041  215.013   7.7510  157.497   0.8344  193.688   3.4967 -36.19110 3.594874 
1 1 1    8   -4   20 o  164.623   0.8426  155.093   1.5875  158.703   1.6379   99.111   6.4503  166.527   0.8594  131.433   4.2882 35.09419 4.373485 
1 1 1    8   -4   21 o   90.687   1.1892   47.071   1.2343   48.660   1.2562   2.7692   6.6332   92.204   1.1904   30.778   12.351 61.42656 12.40780 
1 1 1    8   -3    0 o   76.737   9.8125   34.407   8.4202   34.676   8.4499  -3.7452  100.590   77.043   9.8055  102.279   44.850 -25.23515 45.90935 
1 1 1    8   -3    1 o  362.180   7.0417  752.373   29.188  653.762  157.077  755.899   29.705  321.604   43.817  363.014   7.1500 -41.41061 44.39700 
1 1 1    8   -3    2 o  495.017   7.4436  1405.60   42.170  1351.14   59.041  1462.31   60.251  484.718   10.643  504.313   10.439 -19.59460 14.90807 
1 1 1    8   -3    3 o  237.256   2.9223  322.221   7.9348  291.226   10.764  359.106   11.742  225.515   4.1707  250.425   4.0972 -24.90985 5.846489 
1 1 1    8   -3    4 o  660.574   10.722  2508.21   81.059  2551.69  116.788  2467.80  112.596  664.710   15.352  653.810   15.048 10.90021 21.49702 
1 1 1    8   -3    5 o  320.644   4.5965  588.788   16.867  607.618   24.004  570.420   23.707  325.606   6.4415  315.472   6.5663 10.13379 9.198321 
1 1 1    8   -3    6 o  335.962   4.9344  646.451   18.972  688.519   27.221  606.709   26.458  346.577   6.8628  325.315   7.1064 21.26132 9.879248 
1 1 1    8   -3    7 o  439.894   6.8239  1109.16   34.354  1165.80   48.981  1054.32   48.196  450.632   9.4974  428.495   9.8281 22.13675 13.66722 
1 1 1    8   -3    8 o  173.730   1.7089  172.728   3.3977  203.081   5.8972  157.646   4.1570  188.361   2.7356  165.966   2.1886 22.39522 3.503354 
1 1 1    8   -3    9 o  516.631   52.079  1689.47  303.723   0.0000   0.0000  1689.47  303.723  ?   ?   516.631   52.079 0.000000 52.07922 
1 1 1    8   -3   10 f  133.486   1.8256  101.975   2.7889  105.192   3.2747   93.481   5.3209  135.572   2.1106  127.782   3.6385 7.790001 4.206307 
1 1 1    8   -3   11 o  473.074   10.663  1286.35   57.732  1495.87  269.416  1276.27   59.105  487.081   48.996  471.157   10.961 15.92444 50.20679 
1 1 1    8   -3   12 o  231.600   2.4608  307.013   6.5224  292.826   8.5819  326.415   10.036  226.162   3.3156  238.768   3.6727 -12.60638 4.947965 
1 1 1    8   -3   13 o  189.567   1.3290  205.651   2.8833  217.784   3.2999  166.500   5.9278  195.077   1.4781  170.540   3.0372 24.53691 3.377736 
1 1 1    8   -3   14 o   66.802   3.9710   25.648   3.0222   29.000   3.5493   16.810   5.7636   71.016   4.3885   53.223   9.8242 17.79310 10.75988 
1 1 1    8   -3   15 o  149.474   0.9538  127.857   1.6316  126.293   1.7371  139.568   4.7535  148.556   1.0217  156.137   2.6602 -7.580780 2.849634 
1 1 1    8   -3   16 f   97.469   1.2085   54.369   1.3480   53.915   1.3836   62.846   5.9816   97.061   1.2456  104.693   4.9923 -7.631813 5.145366 
1 1 1    8   -3   17 o   14.638   7.1803  -8.2623   4.1098 -23.3831   4.7511   36.677   8.1907  ?   ?    79.217   9.2062 0.000000 9.206212 
1 1 1    8   -3   18 o  157.453   0.8368  141.874   1.5079  139.225   1.5436  197.208   7.0550  155.976   0.8647  185.529   3.3227 -29.55276 3.433339 
1 1 1    8   -3   19 o  130.374   0.9902   97.275   1.4775  100.131   1.5496   68.723   4.8993  132.273   1.0237  109.484   3.9100 22.78901 4.041829 
1 1 1    8   -3   20 o  117.441   0.9903   78.934   1.3310   80.022   1.3628   56.430   6.1975  118.247   1.0071   98.947   5.4945 19.30023 5.586007 
1 1 1    8   -3   21 o  148.848   0.8911  126.796   1.5180  128.341   1.5760  106.944   5.6492  149.751   0.9196  136.570   3.6144 13.18118 3.729525 
1 1 1    8   -2    0 o  474.826   7.2289  1293.19   39.283  1350.38   55.835  1237.14   55.277  484.676   10.066  463.835   10.413 20.84137 14.48313 
1 1 1    8   -2    1 o  251.754   4.3050  362.957   12.403  333.673  100.823  363.407   12.498  231.441   39.481  251.908   4.3353 -20.46689 39.71841 
1 1 1    8   -2    2 o  371.010   5.5343  788.604   23.499  786.645   33.170  790.577   33.296  370.329   7.8263  371.252   7.8364 -0.9233704 11.07524 
1 1 1    8   -2    3 o  157.345   1.9701  141.690   3.5477  143.570   5.0694  139.885   4.9666  158.374   2.7969  156.329   2.7760 2.045120 3.940685 
1 1 1    8   -2    4 o  376.658   5.3079  812.628   22.881  846.695   32.681  779.873   32.045  384.289   7.4308  368.797   7.5924 15.49167 10.62358 
1 1 1    8   -2    5 o  178.880   1.7634  183.122   3.6101  166.253   5.1036  200.014   5.1072  170.432   2.6166  186.941   2.3872 -16.50929 3.541892 
1 1 1    8   -2    6 o  398.596   6.0745  910.258   27.710  922.974   39.276  897.656   39.101  401.129   8.5555  395.580   8.6368 5.549042 12.15695 
1 1 1    8   -2    7 o  319.688   4.3515  585.180   15.921  620.468   22.954  552.470   22.100  329.088   6.0948  310.524   6.2187 18.56369 8.707393 
1 1 1    8   -2    8 o  610.982   9.5434  2142.48   66.731  2163.91   94.514  2121.18   94.231  613.127   13.469  607.017   13.564 6.109558 19.11575 
1 1 1    8   -2    9 o  273.124   3.5578  427.041   11.121  487.797   16.163  372.425   15.325  291.855   4.8391  254.998   5.2513 36.85686 7.140939 
1 1 1    8   -2   10 o  343.675   6.8888  676.963   27.095  675.753   27.578  710.586  145.402  343.357   7.0181  342.433   37.728 0.9246216 38.37524 
1 1 1    8   -2   11 o   60.558   4.4261   21.112   3.0463   21.544   3.5784   19.975   5.8060   61.112   5.1648   58.325   8.9867 2.787209 10.36511 
1 1 1    8   -2   12 o   89.628   4.0040   45.996   4.1071   87.307   83.799   45.897   4.1120  126.134   45.436   89.531   4.0131 36.60308 45.61301 
1 1 1    8   -2   13 o   45.377   11.145   12.315   5.7459   16.973   86.712   12.295   5.7585  102.104   43.148   45.341   11.170 56.76379 44.57090 
1 1 1    8   -2   14 o  177.384   2.8690  180.125   5.8243  177.493  114.186  180.132   5.8319  164.345   53.197  177.387   2.8727 -13.04211 53.27464 
1 1 1    8   -2   15 o  216.746   2.2644  268.909   5.6170  284.987   7.2779  245.221   8.8336  223.112   2.8503  206.926   3.7302 16.18648 4.694471 
1 1 1    8   -2   16 o  201.011   1.5371  231.251   3.5360  227.462   3.9601  246.151   7.8538  199.353   1.7357  207.321   3.3101 -7.968033 3.737559 
1 1 1    8   -2   17 o   81.357   1.4142   37.882   1.3168   36.906   1.3458   59.814   6.3775   80.301   1.4644  101.957   5.4857 -21.65567 5.677792 
1 1 1    8   -2   18 o  119.178   0.9626   81.284   1.3129   80.484   1.3359  103.862   7.0968  118.590   0.9843  134.574   4.6079 -15.98454 4.711846 
1 1 1    8   -2   19 o   13.887   6.8021  -7.1579   3.6463 -16.0482   4.1940   20.363   7.3791  ?   ?    58.214   11.484 0.000000 11.48373 
1 1 1    8   -2   20 o   40.102   13.317   8.9894   7.1374  -3.1760   87.650   9.0707   7.1612   89.318   40.328   40.245   13.338 49.07266 42.47669 
1 1 1    8   -2   21 o   38.675   12.720   8.4374   6.5176   44.123   83.580   8.2190   6.5375   98.729   42.068   38.343   12.746 60.38587 43.95638 
1 1 1    8   -2   22 o  108.851   1.4126   67.824   1.7598   65.974   1.8278   91.298   6.5106  107.354   1.4877  126.091   4.5117 -18.73625 4.750670 
1 1 1    8   -1    0 o  230.094   2.9400  303.061   7.7420  286.905   10.602  321.516   11.332  223.839   4.1387  236.954   4.1786 -13.11565 5.881325 
1 1 1    8   -1    1 o  175.537   2.7866  176.373   5.5982  175.019   85.806  176.379   5.6101  165.915   44.341  175.540   2.7925 -9.625168 44.42836 
1 1 1    8   -1    2 o  364.850   5.4023  762.506   22.557  745.058   31.748  780.295   32.056  360.461   7.6959  368.897   7.5929 -8.435730 10.81108 
1 1 1    8   -1    3 o  352.139   4.9311  710.149   19.873  741.101   28.377  680.360   27.839  359.592   6.8954  344.527   7.0604 15.06436 9.868928 
1 1 1    8   -1    4 o  420.053   6.4453  1011.01   30.985  1038.81   44.055  983.787   43.587  425.516   9.0465  414.074   9.1977 11.44180 12.90107 
1 1 1    8   -1    5 o  214.742   2.6574  263.934   6.5308  238.151   8.9370  293.481   9.5671  203.959   3.8287  226.420   3.6921 -22.46033 5.318866 
1 1 1    8   -1    6 o  283.964   3.9308  461.635   12.775  431.775   17.733  493.848   18.418  274.558   5.6435  293.639   5.4808 -19.08105 7.866868 
1 1 1    8   -1    7 o  130.695   1.2434   97.748   1.8597   92.319   2.0283  126.397   4.6596  127.013   1.3954  148.605   2.7398 -21.59204 3.074626 
1 1 1    8   -1    8 o  347.247   7.1113  691.050   28.261   0.0000   0.0000  691.050   28.261  ?   ?   347.247   7.1113 0.000000 7.111316 
1 1 1    8   -1    9 o  140.498   1.7008  112.966   2.7348  132.173   3.5262   83.972   4.3324  151.971   2.0274  121.121   3.1254 30.84998 3.725446 
1 1 1    8   -1   10 o  195.002   1.9557  217.619   4.3646  202.380   5.0571  262.115   8.6413  188.045   2.3499  213.982   3.5286 -25.93671 4.239474 
1 1 1    8   -1   11 o  535.472   12.251  1648.88   75.079  1634.23   77.134  1912.96  327.471  533.002   12.645  551.806   52.487 -18.80469 53.98869 
1 1 1    8   -1   12 o  261.086   4.1864  390.303   12.509  390.915   12.633  359.598   89.464  261.289   4.2247  244.154   32.851 17.13446 33.12175 
1 1 1    8   -1   13 o  162.628   0.9794  151.347   1.8228  151.370   1.8239  132.479   52.650  162.640   0.9799  146.566   32.262 16.07411 32.27726 
1 1 1    8   -1   14 o  394.399   5.8916  891.481   26.593  817.018   36.723  973.580   38.560  377.252   8.5057  411.864   8.1806 -34.61194 11.80125 
1 1 1    8   -1   15 o  216.017   2.2366  267.092   5.5293  270.319   6.9327  261.450   9.1662  217.302   2.7877  213.671   3.7484 3.630676 4.671362 
1 1 1    8   -1   16 o  142.979   1.0093  116.988   1.6515  115.266   1.7216  136.841   5.8459  141.922   1.0600  154.585   3.3044 -12.66238 3.470222 
1 1 1    8   -1   17 o  171.530   0.9184  168.375   1.8030  169.503   1.8800  155.451   6.3646  172.103   0.9545  164.743   3.3757 7.359451 3.508057 
1 1 1    8   -1   18 o   68.641   2.6692   26.980   2.0968   26.999   2.1007   21.738   34.614   68.665   2.6732   72.299   28.471 -3.633682 28.59661 
1 1 1    8   -1   19 o  139.481   1.0503  111.341   1.6765  111.393   1.6777   73.700   45.265  139.513   1.0507  105.931   33.411 33.58266 33.42718 
1 1 1    8   -1   20 o  133.677   0.9840  102.268   1.5054  102.287   1.5063   87.109   42.451  133.690   0.9845  114.004   31.494 19.68625 31.50894 
1 1 1    8   -1   21 o  105.818   2.2950   64.126   2.7794   74.894   3.1633   27.667   5.8206  114.353   2.4171   68.845   7.5094 45.50875 7.888827 
1 1 1    8   -1   22 o  138.751   1.1542  110.189   1.8328  107.901   1.9193  133.872   6.1750  137.301   1.2215  152.790   3.5314 -15.48935 3.736631 
1 1 1    8    0    0 o  505.696   7.9403  1466.72   45.954  1457.95   64.925  1475.52   65.052  503.596   11.265  506.630   11.219 -3.033936 15.89898 
1 1 1    8    0    1 f  205.647   3.8920  242.124   9.1599  326.196   93.866  241.316   9.2038  231.042   36.728  205.303   3.9172 25.73871 36.93669 
1 1 1    8    0    2 o  168.372   1.9618  162.242   3.7803  206.779   5.8115  129.573   4.9773  190.073   2.6716  150.458   2.8906 39.61484 3.936091 
1 1 1    8    0    3 o  129.124   2.2134   95.421   3.2708   96.093   4.5458   94.700   4.7098  129.568   3.0656  128.624   3.1995 0.9442444 4.431089 
1 1 1    8    0    4 o  443.306   6.8955  1126.13   34.984  1126.15   49.386  1126.11   49.563  443.000   9.7410  442.987   9.7761 0.1235962E-01 13.80073 
1 1 1    8    0    5 o  197.416   2.1683  223.045   4.8989  228.348   6.7795  217.250   7.0869  199.737   2.9658  194.819   3.1785 4.918060 4.347274 
1 1 1    8    0    6 o  183.426   2.0594  192.549   4.3232  197.982   5.6530  184.896   6.7096  185.988   2.6558  179.727   3.2620 6.260727 4.206450 
1 1 1    8    0    7 f  356.504   7.1581  728.326   29.205   0.0000   0.0000  728.326   29.205  ?   ?   356.504   7.1581 0.000000 7.158144 
1 1 1    8    0    8 o  574.372   12.007  1895.53   78.930   0.0000   0.0000  1895.53   78.930  ?   ?   574.372   12.007 0.000000 12.00744 
1 1 1    8    0    9 o  307.447   4.3859  541.189   15.432  564.878   21.906  517.851   21.744  314.022   6.0955  300.655   6.3192 13.36758 8.779994 
1 1 1    8    0   10 o  169.314   1.2274  164.049   2.3784  172.831   2.9283  147.021   4.0773  173.785   1.4723  160.278   2.2228 13.50734 2.666198 
1 1 1    8    0   11 o  261.997   3.2243  392.917   9.6679  412.909   13.507  371.913   13.844  268.542   4.3949  254.850   4.7467 13.69231 6.468825 
1 1 1    8    0   12 o  219.433   2.2663  275.579   5.6914  274.927   7.4279  276.506   8.8571  219.160   2.9615  219.775   3.5214 -0.6151733 4.601138 
1 1 1    8    0   13 o  312.916   4.2255  560.668   15.132  583.975   21.348  537.134   21.453  319.259   5.8429  306.168   6.1224 13.09024 8.463043 
1 1 1    8    0   14 o  286.370   3.6628  469.533   12.004  485.673   16.679  452.190   17.290  291.180   5.0052  280.941   5.3776 10.23904 7.346465 
1 1 1    8    0   15 o  156.101   0.9599  139.443   1.7148  136.372   1.7798  179.169   6.4011  154.372   1.0074  176.904   3.1617 -22.53290 3.318321 
1 1 1    8    0   16 o   69.604   3.1083   27.740   2.4760   23.988   2.6735   50.357   6.5646   64.618   3.6298   93.496   6.1697 -28.87814 7.158286 
1 1 1    8    0   17 o  168.679   0.8690  162.822   1.6776  167.434   1.7492  109.924   5.9241  171.051   0.8935  138.524   3.7368 32.52667 3.842157 
1 1 1    8    0   18 o  144.782   0.9830  119.961   1.6288  121.250   1.7359  110.468   4.7096  145.558   1.0421  138.883   2.9631 6.674347 3.140949 
1 1 1    8    0   19 o  141.727   0.9924  114.954   1.6097  118.057   1.6832   81.728   5.5074  143.627   1.0240  119.397   4.0305 24.22988 4.158523 
1 1 1    8    0   20 o   42.240   7.1710   10.560   3.3426   10.407   3.8415   11.038   6.7827   41.729   8.3355   43.130   12.809 -1.400379 15.28253 
1 1 1    8    0   21 f   17.899   8.2992  -3.4686   4.0539  -4.7848   4.8119  -0.2502   7.5246   18.939   8.8676   29.215   12.540 -10.27558 15.35816 
1 1 1    8    0   22 o  147.272   1.1085  124.137   1.8684  126.716   1.9864  104.339   5.5033  148.792   1.1665  134.885   3.5650 13.90765 3.751012 
1 1 1    8    1    0 o  168.164   2.0430  161.844   3.9319  183.886   6.3858  148.385   4.9900  179.234   3.1132  161.012   2.7080 18.22214 4.126119 
1 1 1    8    1    1 o  712.339   15.668  2926.13  127.729  2833.27  494.413  2932.77  132.217  657.081   66.670  712.956   16.204 -55.87512 68.61075 
1 1 1    8    1    2 o  184.959   2.1484  195.784   4.5476  207.414   6.3199  183.295   6.5489  190.362   2.9009  178.947   3.1977 11.41484 4.317485 
1 1 1    8    1    3 o  434.215   6.7625  1080.30   33.606  1033.27   47.071  1129.20   47.993  424.363   9.6921  443.656   9.4523 -19.29263 13.53820 
1 1 1    8    1    4 o  334.554   4.7940  640.882   18.356  713.828   26.557  574.154   25.399  352.982   6.5739  316.544   7.0111 36.43784 9.611041 
1 1 1    8    1    5 o  642.119   9.6110  2365.31   70.629  2353.09   99.691  2377.63  100.078  639.651   13.618  642.982   13.600 -3.331360 19.24612 
1 1 1    8    1    6 o  424.564   8.3970  1033.42   40.801   0.0000   0.0000  1033.42   40.801  ?   ?   424.564   8.3970 0.000000 8.397039 
1 1 1    8    1    7 o  228.890   2.6360  299.849   6.9052  315.359   9.5451  282.819   10.002  234.717   3.5533  222.270   3.9319 12.44768 5.299605 
1 1 1    8    1    8 o  448.926   9.8324  1156.25   50.517  1156.25   50.517   0.0000   0.0000  448.926   9.8324  ?   ?  0.000000 9.832434 
1 1 1    8    1    9 o  235.728   2.5250  318.029   6.8121  338.910   9.5038  295.966   9.7691  243.326   3.4128  227.380   3.7541 15.94595 5.073503 
1 1 1    8    1   10 o  247.143   2.8898  349.596   8.1735  373.642   11.390  324.067   11.736  255.476   3.8956  237.913   4.3103 17.56279 5.809818 
1 1 1    8    1   11 o  199.923   1.8382  228.739   4.2059  219.704   4.9724  251.453   7.8844  195.931   2.2175  209.592   3.2870 -13.66057 3.965062 
1 1 1    8    1   12 o   99.494   1.7728   56.651   2.0187   55.781   2.2778   59.837   4.3579   98.726   2.0160  102.236   3.7246 -3.510307 4.235178 
1 1 1    8    1   13 o  165.398   1.0005  156.546   1.8938  160.520   2.0236  128.523   5.3739  167.483   1.0558  149.841   3.1337 17.64207 3.306764 
1 1 1    8    1   14 o  137.565   1.1016  108.295   1.7343  113.038   1.8327   67.682   5.3627  140.546   1.1394  108.716   4.3102 31.82974 4.458229 
1 1 1    8    1   15 o   49.854   5.4574   14.412   3.0629   19.078   3.4293  -3.9870   6.8100   57.461   5.2736   24.641   11.173 32.81990 12.35489 
1 1 1    8    1   16 o  188.010   1.4842  202.295   3.1936  200.399   3.5306  210.827   7.4897  187.123   1.6486  191.879   3.4106 -4.755875 3.788208 
1 1 1    8    1   17 o  176.012   0.8378  177.287   1.6877  176.978   1.7484  181.515   6.4663  175.859   0.8687  178.036   3.1736 -2.177139 3.290316 
1 1 1    8    1   18 o  264.524   3.1281  400.776   9.4699  387.703   12.645  417.470   14.290  260.073   4.2486  269.829   4.6274 -9.756409 6.281988 
1 1 1    8    1   19 o  168.944   3.9026  163.612   7.5456   0.0000   0.0000  163.612   7.5456  ?   ?   168.944   3.9026 0.000000 3.902565 
1 1 1    8    1   20 o  218.108   2.3662  272.419   5.9063  267.323   7.3638  281.611   9.8895  216.011   2.9787  221.614   3.8992 -5.603516 4.906802 
1 1 1    8    1   21 o  110.334   2.1658   69.711   2.7348   95.504   3.2298   4.3582   5.1410  129.143   2.1853   30.499   11.213 98.64326 11.42401 
1 1 1    8    1   22 o  195.558   2.0873  219.004   4.6715  251.400   5.9491  166.900   7.5448  209.490   2.4814  170.559   3.8652 38.93150 4.593155 
1 1 1    8    2    0 o  546.125   12.219  1714.66   76.373  1707.52   78.555  1837.81  326.292  544.908   12.597  541.178   53.378 3.729492 54.84422 
1 1 1    8    2    1 o  246.992   4.6916  349.313   13.262  391.211  100.990  348.578   13.378  254.561   35.642  246.730   4.7376 7.830963 35.95562 
1 1 1    8    2    2 o  249.747   2.9524  357.006   8.4387  338.933   11.528  377.869   12.386  243.315   4.1399  256.909   4.2127 -13.59390 5.906449 
1 1 1    8    2    3 f  547.803   8.7674  1720.75   54.966  1709.55   77.591  1732.03   77.876  545.446   12.430  549.028   12.394 -3.582031 17.55306 
1 1 1    8    2    4 o  349.779   7.2231  701.055   28.915   0.0000   0.0000  701.055   28.915  ?   ?   349.779   7.2231 0.000000 7.223114 
1 1 1    8    2    5 f  302.921   5.2330  525.452   18.142   0.0000   0.0000  525.452   18.142  ?   ?   302.921   5.2330 0.000000 5.232963 
1 1 1    8    2    6 o  590.211   9.3550  1997.83   63.190  2397.67   92.339  1645.68   86.659  646.013   12.490  534.901   14.156 111.1129 18.87809 
1 1 1    8    2    7 o  238.541   2.8806  325.678   7.8640  324.763   10.696  326.754   11.601  238.184   3.9239  238.905   4.2432 -0.7210236 5.779432 
1 1 1    8    2    8 o  134.515   0.9908  103.543   1.5253  102.731   1.6672  107.715   3.7784  133.986   1.0873  137.190   2.4065 -3.203445 2.640757 
1 1 1    8    2    9 o  272.185   4.7124  424.184   14.679   0.0000   0.0000  424.184   14.679  ?   ?   272.185   4.7124 0.000000 4.712397 
1 1 1    8    2   10 o   97.571   1.3416   54.480   1.4981   53.335   1.5917   63.354   4.4326   96.541   1.4406  105.201   3.6816 -8.659958 3.953469 
1 1 1    8    2   11 o  302.672   3.5483  524.414   12.291  534.387   17.161  513.910   17.612  305.485   4.9086  299.565   5.1371 5.920227 7.105222 
1 1 1    8    2   12 o  215.206   2.2558  265.063   5.5558  274.840   7.4194  252.582   8.3827  219.127   2.9585  210.055   3.4870 9.071640 4.572973 
1 1 1    8    2   13 o  228.152   3.9622  298.024   10.346   0.0000   0.0000  298.024   10.346  ?   ?   228.152   3.9622 0.000000 3.962154 
1 1 1    8    2   14 o  228.628   2.7200  299.193   7.1169  309.140   9.3846  285.729   10.918  232.374   3.5288  223.377   4.2708 8.997086 5.540100 
1 1 1    8    2   15 o  109.901   1.3019   69.120   1.6375   70.709   1.7328   55.853   5.0068  111.157   1.3621   98.751   4.4302 12.40587 4.634896 
1 1 1    8    2   16 o  126.445   1.0466   91.496   1.5145   88.984   1.5693  125.629   5.7848  124.697   1.0996  148.119   3.4125 -23.42229 3.585320 
1 1 1    8    2   17 o  237.544   2.9511  323.103   8.0229  290.952   10.246  374.063   12.899  225.356   3.9726  255.488   4.4115 -30.13214 5.936615 
1 1 1    8    2   18 o  122.282   1.1556   85.575   1.6172   83.698   1.7199   99.900   4.7513  120.932   1.2427  132.067   3.1436 -11.13519 3.380277 
1 1 1    8    2   19 o  147.594   1.0164  124.670   1.7168  125.969   1.8249  114.672   5.0625  148.360   1.0748  141.481   3.1266 6.879105 3.306144 
1 1 1    8    2   20 o   20.035   8.7403  -0.7356   3.7766  -1.1296   4.5812   0.1000   6.6721   21.772   9.5587   27.905   11.888 -6.132313 15.25417 
1 1 1    8    2   21 f  127.886   1.8469   93.637   2.7031  115.918   3.0538   13.024   5.8088  142.289   1.8753   46.356   11.097 95.93353 11.25413 
1 1 1    8    2   22 o   20.865   9.5638  -3.5630   5.1673  -5.3018   6.8488  -1.2653   7.8731   23.529   10.866   28.889   12.611 -5.360041 16.64648 
1 1 1    8    3    0 o  426.923   9.4922  1045.73   46.378  1037.95   47.390  1222.20  225.666  425.302   9.7362  447.346   44.676 -22.04364 45.72438 
1 1 1    8    3    1 o  290.909   5.7995  484.720   19.308  484.720   19.308   0.0000   0.0000  290.909   5.7995  ?   ?  0.000000 5.799499 
1 1 1    8    3    2 o  523.938   10.596  1575.53   63.538  1360.82  258.496  1589.34   65.549  470.973   48.659  526.185   10.885 -55.21216 49.86195 
1 1 1    8    3    3 o  480.164   10.156  1322.82   55.808   0.0000   0.0000  1322.82   55.808  ?   ?   480.164   10.156 0.000000 10.15575 
1 1 1    8    3    4 o  270.178   4.4642  417.913   13.804  419.512   13.940  337.432   98.878  270.693   4.4997  235.964   37.897 34.72961 38.16359 
1 1 1    8    3    5 o  109.542   1.9160   68.670   2.4021   87.449   3.7447   55.541   3.1311  123.610   2.6471   98.510   2.7773 25.10017 3.836695 
1 1 1    8    3    6 o  144.271   0.9605  119.106   1.5859  123.745   1.7841  101.639   3.4621  147.053   1.0601  133.266   2.2700 13.78746 2.505307 
1 1 1    8    3    7 o  236.226   2.4601  319.367   6.6509  318.751   8.8693  320.158   10.053  235.984   3.2840  236.495   3.7144 -0.5112152 4.957949 
1 1 1    8    3    8 o  202.207   1.7860  233.990   4.1331  222.780   5.0954  255.551   7.0668  197.299   2.2566  211.304   2.9222 -14.00464 3.692105 
1 1 1    8    3    9 o  399.107   5.8600  912.304   26.766  937.766   37.930  887.046   37.777  404.464   8.1941  393.358   8.3916 11.10663 11.72872 
1 1 1    8    3   10 o  207.198   1.9320  245.688   4.5814  253.416   5.9776  234.686   7.1325  210.424   2.4822  202.490   3.0778 7.934784 3.953998 
1 1 1    8    3   11 o  412.101   8.5599  973.867   40.371   0.0000   0.0000  973.867   40.371  ?   ?   412.101   8.5599 0.000000 8.559893 
1 1 1    8    3   12 o  327.884   6.1461  615.916   23.063   0.0000   0.0000  615.916   23.063  ?   ?   327.884   6.1461 0.000000 6.146070 
1 1 1    8    3   13 o  381.820   5.3992  835.064   23.593  820.096   33.022  850.673   33.721  378.194   7.6294  385.177   7.6496 -6.983734 10.80388 
1 1 1    8    3   14 o  187.610   1.8337  201.436   3.9371  220.873   5.1660  174.504   6.0809  196.445   2.2978  174.598   3.0432 21.84744 3.813276 
1 1 1    8    3   15 f  225.902   2.5226  292.106   6.5218  296.826   8.5277  285.456   10.122  227.697   3.2725  223.267   3.9615 4.429672 5.138354 
1 1 1    8    3   16 o  125.847   1.0522   90.632   1.5154   86.989   1.5671  143.139   5.9498  123.291   1.1106  158.109   3.2881 -34.81734 3.470622 
1 1 1    8    3   17 o  128.503   1.0949   94.500   1.6102   95.857   1.6907   81.255   5.2819  129.422   1.1414  119.094   3.8753 10.32740 4.039899 
1 1 1    8    3   18 o  144.831   1.0240  120.043   1.6973  120.712   1.8329  116.016   4.4964  145.233   1.1028  142.336   2.7603 2.897400 2.972388 
1 1 1    8    3   19 o  136.216   1.0709  106.190   1.6694  102.369   1.7341  154.584   6.1710  133.742   1.1329  164.256   3.2827 -30.51378 3.472736 
1 1 1    8    3   20 o  141.614   1.1305  114.778   1.8322  115.969   1.8948   97.659   7.1830  142.346   1.1631  130.425   4.8122 11.92116 4.950796 
1 1 1    8    3   21 o  103.832   5.4363   62.155   6.4375   42.605   70.821   62.318   6.4643   93.761   39.274  103.966   5.4519 -10.20538 39.65094 
1 1 1    8    3   22 o   65.198   6.0364   24.696   4.4530   29.657   5.6640   16.667   7.2059   71.323   7.0303   52.225   12.265 19.09842 14.13732 
1 1 1    8    4    0 o  578.902   9.3101  1922.37   61.682  1882.23   88.178  1960.83   86.315  572.067   13.468  584.008   12.914 -11.94086 18.65949 
1 1 1    8    4    1 o  549.184   13.327  1734.06   83.764  1700.94   85.664  2456.22  399.992  543.828   13.764  627.173   56.328 -83.34509 57.98492 
1 1 1    8    4    2 o  394.343   41.852  938.774  185.995  938.774  185.995   0.0000   0.0000  394.343   41.852  ?   ?  0.000000 41.85224 
1 1 1    8    4    3 o  294.080   6.2765  495.366   21.124  690.908  138.806  490.729   21.373  340.226   36.205  292.696   6.3805 47.52988 36.76277 
1 1 1    8    4    4 o  516.459   10.772  1530.64   63.666  1530.64   63.666   0.0000   0.0000  516.459   10.772  ?   ?  0.000000 10.77151 
1 1 1    8    4    5 o  214.416   2.3644  263.112   5.8021  257.378   7.5836  271.207   9.0104  212.056   3.1248  217.669   3.6170 -5.613663 4.779881 
1 1 1    8    4    6 o  655.915   10.317  2468.26   77.445  2409.47  108.810  2528.61  110.251  647.196   14.690  663.042   14.529 -15.84564 20.66177 
1 1 1    8    4    7 o  201.535   2.4840  232.453   5.7293  232.398   5.7466  241.571   73.828  201.511   2.4918  200.259   33.389 1.252289 33.48167 
1 1 1    8    4    8 o  165.325   0.9604  156.406   1.8171  152.236   1.9394  186.381   5.1995  163.106   1.0390  180.460   2.5176 -17.35475 2.723540 
1 1 1    8    4    9 o  278.068   3.5278  442.600   11.227  430.955   15.349  455.998   16.463  274.345   4.8886  282.195   5.0977 -7.851013 7.062868 
1 1 1    8    4   10 o  114.102   1.2215   74.503   1.5950   77.563   1.7059   53.228   4.4981  116.421   1.2803   96.424   4.0761 19.99715 4.272436 
1 1 1    8    4   11 o  474.151   10.077  1290.29   54.680   0.0000   0.0000  1290.29   54.680  ?   ?   474.151   10.077 0.000000 10.07666 
1 1 1    8    4   12 o  411.124   6.1703  968.359   29.032  948.869   40.761  988.427   41.361  406.718   8.7569  415.116   8.7061 -8.397278 12.34829 
1 1 1    8    4   13 o   90.072   3.1798   46.440   3.2779   55.713   3.9371   25.493   5.9174   98.651   3.4872   66.198   7.9709 32.45303 8.700323 
1 1 1    8    4   14 o   75.989   3.1929   33.056   2.7767   40.334   3.0354  -4.2694   6.8736   83.940   3.1597   24.577   11.175 59.36264 11.61301 
1 1 1    8    4   15 o  207.258   1.8849  245.848   4.4709  234.465   5.1354  281.489   9.0871  202.397   2.2170  221.723   3.5811 -19.32675 4.211843 
1 1 1    8    4   16 o  183.360   0.8977  192.397   1.8838  189.387   1.9350  247.020   8.2421  181.919   0.9294  207.692   3.4675 -25.77281 3.589909 
1 1 1    8    4   17 o  257.922   3.1070  380.959   9.1711  392.649   12.511  367.381   13.483  261.769   4.1761  253.164   4.6537 8.605026 6.252763 
1 1 1    8    4   18 o   18.345   9.1728 -21.9252   8.0180 -23.0870   68.458 -21.9091   8.0735   77.461   35.238   18.460   9.2263 59.00084 36.42627 
1 1 1    8    4   19 o  186.395   3.3947  199.095   7.2417  100.392   72.969  200.077   7.2776  120.208   42.494  186.854   3.4032 -66.64613 42.62978 
1 1 1    8    4   20 o  103.002   3.6858   60.832   4.3449   61.188   4.3651   22.748   45.130  103.303   3.6922   77.047   31.729 26.25539 31.94327 
1 1 1    8    4   21 o   96.885   3.1709   53.805   3.5159   55.288   4.0022   48.791   7.3590   98.189   3.5615   91.685   7.0678 6.504379 7.914474 
1 1 1    8    4   22 o  220.913   2.6227  279.643   6.6307  309.163   8.8680  242.214   9.9856  232.182   3.3373  205.370   4.2485 26.81255 5.402581 
1 1 1    8    5    0 o  433.372   6.1619  1075.82   30.561  993.483   42.284  1165.87   44.221  416.228   8.8767  450.928   8.5689 -34.70020 12.33784 
1 1 1    8    5    1 o  431.814   10.291  1069.93   50.856  1049.62   51.773  1628.43  271.450  427.662   10.578  517.494   46.324 -89.83273 47.51637 
1 1 1    8    5    2 o  106.831   2.9519   65.322   3.6091   65.347   3.6146   57.338   65.281  106.851   2.9559  108.483   39.946 -1.631348 40.05527 
1 1 1    8    5    3 o  405.517   8.3042  942.580   38.539  942.580   38.539   0.0000   0.0000  405.517   8.3042  ?   ?  0.000000 8.304170 
1 1 1    8    5    4 o  123.638   3.9658   87.506   5.6116 -15.5183   76.082   88.070   5.6269   88.510   38.904  124.036   3.9639 -35.52629 39.10540 
1 1 1    8    5    5 o  326.426   5.5200  610.178   20.622  436.195  124.095  615.119   20.912  267.712   41.875  327.743   5.5754 -60.03116 42.24476 
1 1 1    8    5    6 o   83.374   3.0101   39.786   2.8722   27.858   3.2300   84.846   6.2780   69.640   4.0704  121.737   4.5061 -52.09702 6.072306 
1 1 1    8    5    7 o  197.631   2.0114  223.524   4.5495  213.265   5.8182  239.666   7.2983  193.036   2.6336  204.629   3.1164 -11.59293 4.080192 
1 1 1    8    5    8 o  142.035   0.9896  115.443   1.6087  116.685   1.7626  109.246   3.9361  142.797   1.0785  138.161   2.4894 4.635803 2.712949 
1 1 1    8    5    9 o  414.109   8.4785  983.148   40.182   0.0000   0.0000  983.148   40.182  ?   ?   414.109   8.4785 0.000000 8.478534 
1 1 1    8    5   10 o  638.756   9.9039  2341.10   72.400  2350.42  104.048  2332.36  100.808  639.102   14.225  636.739   13.834 2.362976 19.84269 
1 1 1    8    5   11 o  104.546   1.3742   62.547   1.6442   63.215   1.7512   57.575   4.7768  105.102   1.4559  100.282   4.1621 4.820457 4.409408 
1 1 1    8    5   12 o  306.959   4.3174  539.500   15.167  510.555   20.784  572.471   22.183  298.522   6.0836  316.103   6.1318 -17.58047 8.637677 
1 1 1    8    5   13 o  237.469   2.8121  322.780   7.6424  306.109   9.9901  346.301   11.866  231.229   3.7751  245.926   4.2161 -14.69673 5.659275 
1 1 1    8    5   14 o  201.941   3.3784  233.466   7.8079  181.658  103.258  233.764   7.8303  167.475   50.033  202.069   3.3860 -34.59435 50.14782 
1 1 1    8    5   15 f  243.412   4.8868  339.457   13.613  450.566  123.776  338.097   13.696  266.409   41.987  242.921   4.9266 23.48746 42.27486 
1 1 1    8    5   16 o  106.713   2.1129   65.183   2.5805   66.775   2.8853   58.818   5.7685  108.005   2.3342  101.302   4.9756 6.702850 5.495964 
1 1 1    8    5   17 o   98.394   2.7605   55.435   3.1086   55.617   3.1178   24.866   40.504   98.555   2.7642   77.952   30.766 20.60287 30.89038 
1 1 1    8    5   18 o  135.685   1.1174  105.364   1.7352  105.371   1.7363  100.180   47.748  135.690   1.1181  123.007   33.162 12.68283 33.18126 
1 1 1    8    5   19 o   24.781   9.5229   2.3818   3.7979  -2.1494   4.2870   18.907   8.1871   19.875   8.9514   55.774   13.057 -35.89909 15.83062 
1 1 1    8    5   20 o  129.563   1.8739   96.109   2.7786  101.619   3.1506   76.826   5.8942  133.217   2.0665  115.691   4.4517 17.52604 4.907967 
1 1 1    8    5   21 o   85.048   3.0182   41.459   2.9377   38.971   3.2793   51.569   6.6111   82.435   3.4759   94.412   6.1521 -11.97724 7.066140 
1 1 1    8    5   22 o  230.973   2.9111  305.825   7.6952  321.746   10.122  284.021   11.845  236.772   3.7354  222.277   4.6565 14.49532 5.969572 
1 1 1    8    6    0 o  419.397   8.8013  1008.58   42.245  1001.88   43.077  1177.12  215.954  417.980   9.0051  440.865   43.362 -22.88474 44.28738 
1 1 1    8    6    1 o  144.871   1.5218  120.104   2.5231  129.074   3.6413  111.821   3.4993  150.179   2.1186  139.782   2.1874 10.39726 3.045201 
1 1 1    8    6    2 o  659.671   15.087  2504.19  113.898  2504.19  113.898   0.0000   0.0000  659.671   15.087  ?   ?  0.000000 15.08651 
1 1 1    8    6    3 f  162.730   1.0274  151.536   1.9133  151.589   1.9143  100.080   59.668  162.759   1.0277  128.783   37.926 33.97539 37.94015 
1 1 1    8    6    4 o  108.310   2.5750   67.139   3.1918   67.139   3.1918   0.0000   0.0000  108.310   2.5750  ?   ?  0.000000 2.574979 
1 1 1    8    6    5 f  262.068   3.2697  393.104   9.8066  377.209   13.450  411.141   14.328  256.683   4.5787  267.977   4.6720 -11.29364 6.541564 
1 1 1    8    6    6 o  551.393   11.914  1745.78   75.182  1716.93  313.672  1747.54   77.439  528.179   52.591  551.613   12.267 -23.43378 54.00245 
1 1 1    8    6    7 o  173.195   2.9546  171.686   5.8564  176.043   95.963  171.670   5.8673  168.244   47.666  173.187   2.9602 -4.943329 47.75798 
1 1 1    8    6    8 o  115.123   4.2164   75.874   5.5552 -12.2951   93.601   76.185   5.5650   99.291   43.409  115.359   4.2152 -16.06860 43.61274 
1 1 1    8    6    9 o  183.720   3.1927  193.198   6.7129   0.0000   0.0000  193.198   6.7129  ?   ?   183.720   3.1927 0.000000 3.192697 
1 1 1    8    6   10 o  334.335   7.2343  640.589   27.681  838.815  171.968  635.317   28.046  372.080   41.069  332.947   7.3604 39.13333 41.72300 
1 1 1    8    6   11 o  133.650   3.3032  102.247   5.0524  117.856   88.274  102.195   5.0607  140.997   46.834  133.616   3.3094 7.380646 46.95114 
1 1 1    8    6   12 o  354.279   4.7455  718.768   19.241  734.037   26.882  702.729   27.551  357.898   6.5631  350.158   6.8751 7.740173 9.504822 
1 1 1    8    6   13 o  134.768   1.8398  103.943   2.8377  104.135   2.8422   44.043   50.151  134.892   1.8411   94.768   34.992 40.12466 35.04054 
1 1 1    8    6   14 o  251.419   4.2082  362.002   12.109  361.393   12.219  395.205   90.215  251.205   4.2503  255.482   31.523 -4.276337 31.80859 
1 1 1    8    6   15 o  299.215   5.2787  513.112   18.076  513.871   18.342  487.524  106.504  299.429   5.3526  281.419   33.741 18.00989 34.16306 
1 1 1    8    6   16 o  117.462   1.2751   78.961   1.7141   79.433   1.8024   74.500   5.5415  117.812   1.3368  114.029   4.2463 3.782867 4.451807 
1 1 1    8    6   17 o  249.579   2.8697  356.707   8.1967  361.678   10.782  349.901   12.616  251.244   3.7499  247.053   4.4622 4.191040 5.828594 
1 1 1    8    6   18 o   59.393   4.9141   20.379   3.3102   25.428   3.6966  -0.0558   7.4368   66.389   4.8998   29.313   12.521 37.07609 13.44536 
1 1 1    8    6   19 o  107.341   1.6119   65.957   1.9802   66.719   2.0823   58.749   6.4039  107.958   1.6853  100.951   5.5643 7.006699 5.813979 
1 1 1    8    6   20 o  196.510   2.2460  221.157   5.0511  237.083   6.5370  197.558   7.9574  203.414   2.8080  185.590   3.7465 17.82401 4.681967 
1 1 1    8    6   21 f  103.314   2.6564   61.162   3.1409   66.825   3.8711   50.252   5.3732  107.962   3.1330   93.347   5.0484 14.61568 5.941597 
1 1 1    8    6   22 o   93.883   4.2397   50.644   4.5553   56.397   6.0209   42.941   6.9665   98.811   5.3440   85.837   7.1568 12.97443 8.931861 
1 1 1    8    7    0 o  227.548   2.5857  296.341   6.7336  337.268   10.078  263.338   9.0502  242.732   3.6279  214.484   3.6869 28.24860 5.172532 
1 1 1    8    7    1 o  175.874   1.6906  177.013   3.4028  164.197   4.2406  200.187   5.7023  169.384   2.1876  187.023   2.6641 -17.63893 3.447179 
1 1 1    8    7    2 o  316.789   6.0929  574.786   22.090   0.0000   0.0000  574.786   22.090  ?   ?   316.789   6.0929 0.000000 6.092903 
1 1 1    8    7    3 o  160.038   2.5373  146.583   4.6472   0.0000   0.0000  146.583   4.6472  ?   ?   160.038   2.5373 0.000000 2.537276 
1 1 1    8    7    4 o  248.026   2.8440  352.084   8.0727  362.852   11.066  339.834   11.803  251.770   3.8405  243.644   4.2328 8.125793 5.715423 
1 1 1    8    7    5 o  313.729   6.0287  563.718   21.646  563.718   21.646   0.0000   0.0000  313.729   6.0287  ?   ?  0.000000 6.028657 
1 1 1    8    7    6 o  225.423   3.2419  290.856   8.3636  291.170   8.4101  262.704   79.683  225.544   3.2581  208.668   34.577 16.87651 34.73060 
1 1 1    8    7    7 o  233.476   3.3027  312.013   8.8250  312.690   8.8841  261.650   76.625  233.729   3.3213  208.561   33.217 25.16765 33.38223 
1 1 1    8    7    8 o  107.913   2.8990   66.651   3.5803   66.887   3.5893   19.893   50.576  108.103   2.9012   84.187   33.990 23.91578 34.11364 
1 1 1    8    7    9 o   17.531   8.4993  -8.9782   5.2960  -9.5144   5.3271   36.648   49.141   17.315   8.4241   91.094   34.432 -73.77960 35.44803 
1 1 1    8    7   10 o   71.146   3.8490   29.062   3.1223   29.003   3.1280   45.247   51.911   71.073   3.8601   96.665   35.617 -25.59209 35.82580 
1 1 1    8    7   11 o  253.547   3.1418  367.981   9.1166  403.888   12.572  328.157   13.240  265.599   4.1360  239.383   4.8327 26.21638 6.360882 
1 1 1    8    7   12 o  179.238   1.7625  183.855   3.6155  180.618   4.4208  190.392   6.2830  177.648   2.1744  182.377   3.0102 -4.728790 3.713407 
1 1 1    8    7   13 o  171.538   1.3560  168.392   2.6620  169.011   2.9122  165.247   6.5637  171.852   1.4807  169.895   3.3757 1.956482 3.686196 
1 1 1    8    7   14 o  192.678   1.8356  212.473   4.0478  208.066   4.7721  223.776   7.6422  190.662   2.1870  197.697   3.3777 -7.034866 4.023895 
1 1 1    8    7   15 o  231.944   2.6203  307.979   6.9556  304.053   8.9467  313.978   11.059  230.427   3.3926  234.117   4.1276 -3.690308 5.342871 
1 1 1    8    7   16 o  197.561   1.9490  223.409   4.4066  230.797   5.2398  205.562   8.1440  200.789   2.2802  189.427   3.7566 11.36237 4.394526 
1 1 1    8    7   17 o  217.314   2.4524  270.402   6.0992  255.234   7.5119  299.748   10.449  211.091   3.1095  228.685   3.9923 -17.59467 5.060335 
1 1 1    8    7   18 o  132.826   1.1105  100.973   1.6881  101.638   1.7478   91.730   6.5150  133.262   1.1460  126.448   4.5020 6.814690 4.645534 
1 1 1    8    7   19 o   60.953   11.227   22.322   7.5432   0.0000   0.0000   22.322   7.5432  ?   ?    60.953   11.227 0.000000 11.22705 
1 1 1    8    7   20 o   98.477   3.0723   55.588   3.4625   54.788   4.2459   57.176   5.9828   97.722   3.7964   99.573   5.2688 -1.850800 6.494121 
1 1 1    8    7   21 o  109.552   3.4070   68.845   4.2716   65.062   6.1522   72.366   5.9354  106.344   5.0550  112.204   4.6222 -5.860184 6.849648 
1 1 1    8    7   22 o  104.464   4.0508   62.702   4.8429   71.935   6.6797   52.470   7.0316  111.739   5.2234   95.040   6.5039 16.69960 8.341691 
1 1 1    8    8    0 o  509.370   7.9568  1487.18   46.384  1567.03   65.399  1406.35   65.797  522.476   10.937  494.866   11.618 27.61008 15.95598 
1 1 1    8    8    1 f  172.296   3.2253  169.916   6.3599   0.0000   0.0000  169.916   6.3599  ?   ?   172.296   3.2253 0.000000 3.225331 
1 1 1    8    8    2 o  143.387   1.0474  117.653   1.7187  116.096   1.8061  132.587   5.5934  142.435   1.1080  152.198   3.2112 -9.762970 3.396972 
1 1 1    8    8    3 o  264.900   3.3350  401.655   10.111  391.715   13.843  413.021   14.803  261.569   4.6242  268.582   4.8158 -7.013275 6.676442 
1 1 1    8    8    4 o  300.425   3.9450  516.664   13.564  472.894   18.553  566.918   19.880  287.360   5.6415  314.638   5.5209 -27.27826 7.893419 
1 1 1    8    8    5 o   50.355   6.3258   14.753   3.5650   17.673   4.4717   9.6589   5.9058   55.062   7.2743   40.675   11.919 14.38680 13.96313 
1 1 1    8    8    6 o  162.580   1.7224  151.265   3.2048  151.265   3.2048   0.0000   0.0000  162.580   1.7224  ?   ?  0.000000 1.722402 
1 1 1    8    8    7 f  142.058   1.5028  115.484   2.4432  121.298   2.7590   94.356   5.2597  145.588   1.6559  128.389   3.5796 17.19948 3.944034 
1 1 1    8    8    8 o  485.024   7.0832  1348.03   39.318  1314.18   55.389  1382.41   55.822  478.551   10.113  490.841   9.9372 -12.28983 14.17844 
1 1 1    8    8    9 o  463.697   7.1723  1232.23   38.062  1174.57   53.267  1292.39   54.406  452.356   10.289  474.539   10.018 -22.18253 14.36057 
1 1 1    8    8   10 o   76.274   3.1937   33.301   2.7878   38.377   3.1270   13.635   6.1550   81.880   3.3370   47.764   11.415 34.11591 11.89306 
1 1 1    8    8   11 o  126.961   1.9170   92.249   2.7855   97.615   3.2636   77.856   5.3452  130.599   2.1836  116.611   4.0052 13.98730 4.561769 
1 1 1    8    8   12 o  305.998   4.0164  536.144   14.066  506.334   19.062  571.771   20.840  297.281   5.6029  315.896   5.7643 -18.61508 8.038650 
1 1 1    8    8   13 o  336.735   4.8831  649.563   18.818  602.898   25.891  701.824   27.399  324.229   6.9774  349.834   6.8435 -25.60556 9.773313 
1 1 1    8    8   14 o   59.929   5.3954   20.752   3.6608   20.000   4.2700   22.838   7.1119   58.697   6.4636   62.167   10.361 -3.470249 12.21149 
1 1 1    8    8   15 o   63.873   5.4927   23.568   3.9761   30.811   4.6627   4.2645   7.6119   73.081   5.6179   34.445   13.414 38.63603 14.54257 
1 1 1    8    8   16 o  232.263   2.6206  308.887   6.9660  321.215   8.8960  289.347   11.200  236.810   3.2824  224.672   4.3558 12.13799 5.454127 
1 1 1    8    8   17 o   63.040   4.7163   22.926   3.3780   23.526   3.8658   20.990   6.9468   63.792   5.3444   59.313   10.624 4.478615 11.89247 
1 1 1    8    8   18 o  169.997   1.0544  165.395   2.0513  163.921   2.1325  183.637   7.5031  169.237   1.1010  178.971   3.6632 -9.733749 3.825063 
1 1 1    8    8   19 o   69.317   5.1297   27.767   4.0405   23.576   4.8491   37.285   7.3079   63.590   6.7670   79.880   8.1061 -16.29034 10.55942 
1 1 1    8    8   20 o  196.826   3.8114  222.318   8.5855   0.0000   0.0000  222.318   8.5855  ?   ?   196.826   3.8114 0.000000 3.811390 
1 1 1    8    8   21 f   95.970   6.5593   53.470   7.1612   13.479   69.034   53.905   7.2000   80.137   36.023   96.360   6.5681 -16.22250 36.61661 
1 1 1    8    9    0 o  303.164   5.9097  526.422   20.504   0.0000   0.0000  526.422   20.504  ?   ?   303.164   5.9097 0.000000 5.909731 
1 1 1    8    9    1 o   23.224   9.0703   1.8328   3.4882  -0.8528   4.0100   10.185   7.0718   20.645   9.0064   42.279   13.186 -21.63355 15.96824 
1 1 1    8    9    2 o  610.493   9.5252  2137.70   66.551  2055.54   93.653  2221.50   94.588  597.902   13.687  621.655   13.295 -23.75287 19.08080 
1 1 1    8    9    3 o  109.980   2.3381   69.224   2.9429   70.012   3.4136   66.944   5.8078  110.602   2.6968  108.131   4.6931 2.470467 5.412761 
1 1 1    8    9    4 o   81.830   3.1797   38.328   2.9778   50.130   3.5293   9.1602   5.5482   93.584   3.2952   39.584   11.539 54.00019 12.00005 
1 1 1    8    9    5 o  475.341   10.450  1296.64   56.849   0.0000   0.0000  1296.64   56.849  ?   ?   475.341   10.450 0.000000 10.44999 
1 1 1    8    9    6 o  158.753   1.7634  144.228   3.2038  146.637   3.8762  139.036   5.6916  160.070   2.1159  155.855   3.1909 4.215607 3.828717 
1 1 1    8    9    7 o  331.429   43.299  670.726  160.309  670.726  160.309   0.0000   0.0000  331.429   43.299  ?   ?  0.000000 43.29895 
1 1 1    8    9    8 o  127.546   1.2623   93.093   1.8426   88.129   1.9440  137.005   5.7817  124.098   1.3688  154.709   3.2654 -30.61131 3.540704 
1 1 1    8    9    9 o  240.563   2.7487  331.229   7.5675  310.866   9.5986  364.677   12.302  233.031   3.5991  252.375   4.2591 -19.34401 5.576173 
1 1 1    8    9   10 o  227.550   2.6698  296.365   6.9526  299.379   9.0688  292.067   10.828  228.685   3.4651  225.853   4.1893 2.831543 5.436646 
1 1 1    8    9   11 o   49.916   8.0108   14.650   4.4215   16.845   5.2643   9.3922   8.1466   53.464   8.9176   41.949   14.230 11.51509 16.79312 
1 1 1    8    9   12 o  122.616   1.2613   86.039   1.7700   88.174   1.8711   67.873   5.4579  124.128   1.3172  108.863   4.3807 15.26481 4.574463 
1 1 1    8    9   13 o   67.455   3.5905   26.129   2.7619   21.144   3.1455   42.907   5.7708   60.581   4.5705   86.314   5.8769 -25.73315 7.444969 
1 1 1    8    9   14 o  100.161   1.9283   57.422   2.2104   56.940   2.3577   60.921   6.3531   99.738   2.0656  102.939   5.4118 -3.200577 5.792546 
1 1 1    8    9   15 o  182.457   1.8083  190.550   3.7760  186.342   4.3835  202.655   7.4346  180.422   2.1229  188.095   3.4537 -7.673096 4.053975 
1 1 1    8    9   16 o  161.425   1.3030  149.138   2.4072  151.989   2.5745  129.316   6.7889  162.959   1.3804  150.204   3.9493 12.75465 4.183578 
1 1 1    8    9   17 o  273.801   3.6202  429.720   11.344  407.025   15.105  459.082   17.181  266.272   4.9567  282.720   5.3100 -16.44830 7.263931 
1 1 1    8    9   18 o   74.735   4.0537   32.138   3.4542   29.025   4.0096   41.099   6.8027   70.909   4.9723   84.113   7.1340 -13.20468 8.695819 
1 1 1    8    9   19 o  247.252   4.5326  351.164   12.826  281.472   99.332  352.346   12.934  183.928   47.011  247.661   4.5633 -63.73338 47.23222 
1 1 1    8    9   20 o   75.791   4.7477   33.159   4.0973   32.954   4.1081   72.047   56.560   75.551   4.7758   99.049   37.044 -23.49791 37.35043 
1 1 1    8    9   21 o  175.905   4.5311  178.001   9.1218   0.0000   0.0000  178.001   9.1218  ?   ?   175.905   4.5311 0.000000 4.531085 
1 1 1    8   10    0 o  138.333   3.6788  109.544   5.8242   0.0000   0.0000  109.544   5.8242  ?   ?   138.333   3.6788 0.000000 3.678845 
1 1 1    8   10    1 o  239.536   3.0044  328.410   8.2363  316.117   11.121  343.345   12.258  234.984   4.1352  244.888   4.3737 -9.903870 6.019086 
1 1 1    8   10    2 o  134.747   1.1943  103.902   1.8417  101.401   1.9358  127.757   5.9788  133.115   1.2707  149.395   3.4969 -16.28023 3.720579 
1 1 1    8   10    3 o  531.624   11.362  1622.89   69.131   0.0000   0.0000  1622.89   69.131  ?   ?   531.624   11.362 0.000000 11.36240 
1 1 1    8   10    4 o  ?   ?  -28.5357   5.0173 -26.9023   6.3780 -31.1877   8.1266  ?   ?   ?   ?  0.000000      ? 
1 1 1    8   10    5 o  223.459   2.5949  285.789   6.6361  328.418   9.4356  244.064   9.3350  239.529   3.4420  206.478   3.9504 33.05069 5.239588 
1 1 1    8   10    6 o  171.893   1.7496  169.092   3.4419  160.550   3.8715  201.309   7.5183  167.492   2.0197  187.530   3.5031 -20.03743 4.043619 
1 1 1    8   10    7 o  155.941   1.8652  139.166   3.3287  144.164   3.8859  125.391   6.4512  158.714   2.1394  147.998   3.8088 10.71628 4.368502 
1 1 1    8   10    8 o  134.967   46.887  103.859   88.600  103.859   88.600   0.0000   0.0000  134.967   46.887  ?   ?  0.000000 46.88729 
1 1 1    8   10    9 o  135.823   1.9678  105.577   3.0589  114.233   3.5659   81.469   5.9513  141.278   2.2055  119.281   4.3596 21.99737 4.885674 
1 1 1    8   10   10 o  297.777   3.9869  507.708   13.587  528.468   19.297  487.298   19.134  303.716   5.5516  291.635   5.7328 12.08179 7.980311 
1 1 1    8   10   11 o  272.013   3.5673  423.634   11.105  415.881   15.077  432.829   16.419  269.447   4.8893  274.862   5.2194 -5.415558 7.151742 
1 1 1    8   10   12 o  133.126   1.2276  101.422   1.8703   97.630   1.9582  140.845   6.3140  130.613   1.3100  156.836   3.5177 -26.22302 3.753719 
1 1 1    8   10   13 o  231.708   2.6402  307.356   7.0012  296.181   8.8455  326.097   11.455  227.423   3.3985  238.586   4.1953 -11.16321 5.399086 
1 1 1    8   10   14 o  159.665   1.5363  145.904   2.8073  138.659   3.0162  192.825   7.6758  155.647   1.6933  183.471   3.6556 -27.82426 4.028714 
1 1 1    8   10   15 o  144.128   1.1311  118.883   1.8657  116.487   1.9435  147.014   6.6586  142.667   1.1903  160.180   3.6323 -17.51341 3.822329 
1 1 1    8   10   16 o   28.073   12.689  -4.5103   8.7037 -48.9299   84.805  -4.0374   8.7499   79.345   37.175   28.503   12.817 50.84178 39.32226 
1 1 1    8   10   17 o  111.176   2.3160   70.785   2.9468   77.354   3.3309   47.130   6.3208  116.212   2.5045   90.290   6.1536 25.92251 6.643778 
1 1 1    8   10   18 o   81.957   5.8095   38.858   5.4137   38.672   5.4372   60.304   58.303   81.753   5.8500   96.419   37.241 -14.66602 37.69773 
1 1 1    8   10   19 o   81.034   4.6092   37.861   4.2568   47.350   5.1181   16.566   7.6672   90.602   4.9548   51.917   12.948 38.68492 13.86361 
1 1 1    8   10   20 o   54.096   9.0379   17.511   5.3980   29.882   6.7092  -5.1958   9.0895   71.187   8.3967   28.045   12.790 43.14217 15.29999 
1 1 1    8   10   21 o   85.990   9.7894   44.001   9.4622   32.395   80.000   44.165   9.5291   84.210   38.226   86.135   9.8434 -1.924606 39.47267 
1 1 1    8   11    0 o  279.609   3.5307  447.543   11.298  415.365   15.358  485.498   16.680  269.320   4.9827  291.170   5.0055 -21.84952 7.062730 
1 1 1    8   11    1 o  410.191   5.7998  963.756   27.227  897.702   37.845  1034.62   39.199  395.675   8.3574  424.809   8.0628 -29.13452 11.61270 
1 1 1    8   11    2 o  270.527   3.6233  418.942   11.218  418.325   15.446  419.631   16.319  270.281   4.9934  270.692   5.2677 -0.4104614 7.258296 
1 1 1    8   11    3 o  246.928   4.9324  349.154   13.939   0.0000   0.0000  349.154   13.939  ?   ?   246.928   4.9324 0.000000 4.932413 
1 1 1    8   11    4 o   71.567   4.9829   29.472   4.0558   52.384   5.2971  -2.9920   6.3054   95.522   4.8615   24.340   10.918 71.18165 11.95150 
1 1 1    8   11    5 o  136.284   1.8038  106.292   2.8134  111.773   3.3796   93.919   5.0778  139.751   2.1131  128.090   3.4639 11.66121 4.057524 
1 1 1    8   11    6 o  157.872   1.9805  142.637   3.5783  142.211   4.4338  143.434   6.0600  157.631   2.4577  158.294   3.3451 -0.6632385 4.150909 
1 1 1    8   11    7 o  192.823   2.0577  212.789   4.5410  213.894   5.5560  210.566   7.8811  193.317   2.5113  191.786   3.5906 1.530884 4.381680 
1 1 1    8   11    8 o   35.608   10.594   7.3705   4.6365   0.8124   5.6850   20.398   8.0124   26.804   11.169   58.452   12.364 -31.64828 16.66142 
1 1 1    8   11    9 o  129.431   5.2905   95.969   7.8368   85.094   87.010   96.058   7.8688  125.945   46.156  129.491   5.3097 -3.545502 46.46086 
1 1 1    8   11   10 f  220.264   2.6687  277.711   6.7273  299.007   8.9602  250.196   10.184  228.530   3.4259  209.016   4.2576 19.51352 5.464783 
1 1 1    8   11   11 o  498.585   7.7511  1426.97   44.228  1409.17   62.268  1445.11   62.832  494.674   10.999  500.954   10.959 -6.279449 15.52681 
1 1 1    8   11   12 o   86.423   3.0513   42.765   3.0179   38.811   3.5250   53.618   5.8404   82.319   3.7416   96.568   5.3049 -14.24900 6.491689 
1 1 1    8   11   13 o  210.923   3.8248  254.865   9.2327  175.004   92.866  255.663   9.2787  158.770   47.452  211.252   3.8379 -52.48170 47.60735 
1 1 1    8   11   14 o   78.981   7.7849   36.247   6.9453   78.279   79.814   35.926   6.9717  114.779   43.763   78.617   7.8538 36.16234 44.46171 
1 1 1    8   11   15 o  150.221   1.4054  129.160   2.4161  129.137   2.4181  143.451   59.359  150.207   1.4067  144.984   35.951 5.222870 35.97889 
1 1 1    8   11   16 f   18.846   8.8546  -5.1131   4.8696  -5.5398   4.8986   30.568   44.794   18.605   8.7842   80.563   32.177 -61.95828 33.35487 
1 1 1    8   11   17 o   31.306   10.582   5.3443   4.5051 -13.2813   5.4293   46.518   8.0723   15.700   7.8011   89.330   7.9799 -73.63068 11.15962 
1 1 1    8   11   18 o   14.118   7.0978 -15.4724   5.1263 -10.3713   7.0058 -21.3515   7.5210   20.735   9.9837   17.452   8.7493 3.282896 13.27494 
1 1 1    8   11   19 o  186.943   2.4421  200.258   5.2248  241.704   7.1459  152.650   7.6587  205.300   3.0414  163.009   4.1053 42.29150 5.109175 
1 1 1    8   11   20 o  128.392   3.2776   94.609   4.8160  113.295   6.3743   69.756   7.3514  140.403   3.9670  109.733   5.8750 30.66968 7.088932 
1 1 1    8   12    0 o  252.574   3.3899  365.185   9.7989  340.992   12.934  397.785   15.013  244.024   4.6311  263.549   4.9776 -19.52455 6.798796 
1 1 1    8   12    1 o  243.796   3.2422  340.228   9.0461  336.089   11.998  345.679   13.770  242.277   4.3272  245.688   4.8973 -3.411179 6.535176 
1 1 1    8   12    2 o  228.113   4.5301  297.956   11.827   0.0000   0.0000  297.956   11.827  ?   ?   228.113   4.5301 0.000000 4.530116 
1 1 1    8   12    3 o  154.419   3.7243  136.509   6.5817   0.0000   0.0000  136.509   6.5817  ?   ?   154.419   3.7243 0.000000 3.724285 
1 1 1    8   12    4 o   64.361   6.4539   23.973   4.6898   16.547   5.6161   41.082   8.5245   52.878   9.6353   84.144   8.9913 -31.26607 13.17889 
1 1 1    8   12    5 o  207.433   2.0784  246.257   4.9341  244.384   5.9510  250.377   8.8258  206.636   2.5164  209.128   3.6876 -2.492538 4.464383 
1 1 1    8   12    6 o  165.905   1.7101  157.518   3.2471  161.234   3.7001  145.069   6.7723  167.848   1.9262  159.183   3.7174 8.665070 4.186818 
1 1 1    8   12    7 o  293.004   5.7459  491.891   19.268   0.0000   0.0000  491.891   19.268  ?   ?   293.004   5.7459 0.000000 5.745867 
1 1 1    8   12    8 o  125.744   1.5865   90.488   2.2832  100.389   2.5389   48.635   5.2201  132.444   1.6750   92.009   4.9759 40.43545 5.250251 
1 1 1    8   12    9 o  122.379   2.4896   85.726   3.4868   89.085   4.4316   80.267   5.6495  124.743   3.1041  118.388   4.1697 6.355858 5.198266 
1 1 1    8   12   10 o  242.286   5.0625  336.389   14.038  417.095  129.982  335.437   14.120  252.371   46.724  241.940   5.0996 10.43024 47.00168 
1 1 1    8   12   11 o  314.098   6.1824  565.966   22.224  557.713  144.705  566.166   22.491  291.461   44.817  314.144   6.2557 -22.68280 45.25128 
1 1 1    8   12   12 o   90.806   1.7551   47.196   1.8240   47.132   1.8250  106.828   55.748   90.745   1.7573  128.002   36.354 -37.25686 36.39610 
1 1 1    8   12   13 o   96.574   3.3509   53.427   3.7036   53.472   3.7135   44.986   50.616   96.615   3.3585   92.176   34.921 4.438477 35.08170 
1 1 1    8   12   14 o  231.473   2.4377  306.812   6.4578  306.184   8.3624  307.739   10.164  231.181   3.1607  231.703   3.8331 -0.5223846 4.968182 
1 1 1    8   12   15 o  191.203   2.2712  209.352   4.9699  210.044   6.0755  207.952   8.6406  191.485   2.7724  190.421   3.9649 1.064423 4.838014 
1 1 1    8   12   16 o   34.705   10.430   7.0906   4.4771  -0.6469   5.4496   23.156   7.8526   24.409   10.575   61.998   11.490 -37.58875 15.61574 
1 1 1    8   12   17 o   84.623   4.4818   41.252   4.3250   41.825   5.3412   40.162   7.3707   85.065   5.5162   82.919   7.8610 2.146400 9.603289 
1 1 1    8   12   18 o   20.848   9.4290  -2.5246   4.8147  -8.8961   6.4380   5.5611   7.2526   20.223   9.6935   35.081   13.236 -14.85810 16.40573 
1 1 1    8   12   19 o   97.322   4.2813   54.464   4.7685   53.035   5.8876   57.188   8.1301   95.751   5.3947   99.030   7.2233 -3.278244 9.015491 
1 1 1    8   13    0 o  294.855   6.0954  498.210   20.569  549.239  154.512  497.289   20.753  294.398   47.474  294.578   6.1559 -0.1798401 47.87191 
1 1 1    8   13    1 o   74.286   10.266   32.297   8.4944 -32.3663  108.239   32.698   8.5207  100.969   45.267   74.759   10.227 26.20993 46.40794 
1 1 1    8   13    2 o  175.299   3.8535  175.942   7.7310 -72.3517  109.458  177.187   7.7503   93.843   43.375  175.919   3.8495 -82.07571 43.54540 
1 1 1    8   13    3 f   18.735   9.4577 -31.8766   9.6307 -29.2285   98.879 -31.9020   9.6767   96.927   43.374   18.809   9.4933 78.11820 44.40026 
1 1 1    8   13    4 o  127.045   4.6858   92.439   6.8130   0.5507   96.964   92.894   6.8299  102.979   44.609  127.358   4.6859 -24.37958 44.85472 
1 1 1    8   13    5 f   41.063   14.621   8.3487   8.6535   16.415   95.109   8.2814   8.6895  106.126   45.037   41.016   14.646 65.11039 47.35915 
1 1 1    8   13    6 o  263.715   4.4096  398.291   13.309  230.619  115.504  400.547   13.398  186.855   52.070  264.460   4.4267 -77.60452 52.25746 
1 1 1    8   13    7 o  193.437   2.2862  214.167   5.0612  214.159   6.7573  214.177   7.6387  193.414   3.0527  193.411   3.4510 0.3829956E-02 4.607403 
1 1 1    8   13    8 o  167.115   2.0545  159.843   3.9293  158.277   4.4854  165.009   8.1472  166.288   2.3569  169.734   4.1941 -3.445740 4.810986 
1 1 1    8   13    9 o  146.703   2.3593  123.194   3.9611  123.049   3.9656  187.173   83.089  146.616   2.3634  168.578   42.946 -21.96191 43.01115 
1 1 1    8   13   10 o  138.250   1.2304  109.382   1.9467  109.385   1.9478  106.480   59.762  138.252   1.2310  128.346   38.000 9.905930 38.01999 
1 1 1    8   13   11 o   22.353   10.901 -16.5498   9.0711   51.326   85.373 -17.3249   9.1227  108.094   43.974   22.144   10.828 85.94948 45.28793 
1 1 1    8   13   12 o  134.277   2.2894  103.228   3.5182  110.170   4.0972   83.740   6.8648  138.708   2.5810  120.822   4.9646 17.88620 5.595389 
1 1 1    8   13   13 f  170.283   1.7836  165.988   3.4759  179.792   4.0850  129.777   6.6162  177.213   2.0142  150.464   3.8422 26.74922 4.338142 
1 1 1    8   13   14 o   27.688   10.742   2.8531   4.8670   14.236   5.9373 -20.4626   8.4975   48.531   10.950   19.716   9.7905 28.81557 14.68872 
1 1 1    8   13   15 o   66.417   5.3804   25.528   4.0545   33.542   4.8655   7.3145   7.3348   76.157   5.6222   37.745   13.459 38.41164 14.58572 
1 1 1    8   13   16 o   27.829   10.547   3.2862   4.6186   9.8701   5.7408  -8.7952   7.7766   40.536   11.715   23.283   11.016 17.25268 16.08062 
1 1 1    8   13   17 f   68.423   5.1051   27.092   3.9688   34.124   5.6161   20.077   5.6094   76.602   6.4666   58.139   8.6977 18.46305 10.83827 
1 1 1    8   13   18 o   15.319   7.6900 -17.2005   5.9073 -29.0081   7.4784   2.3922   9.6333  ?   ?    34.932   14.546 0.000000 14.54599 
1 1 1    8   13   19 o   52.435   13.798   17.254   8.3923   59.744   81.725   16.801   8.4369   89.848   39.867   51.748   13.935 38.09978 42.23240 
1 1 1    8   14    0 o  236.017   3.8510  318.983   10.402  319.393   10.469  287.358   91.959  236.168   3.8734  213.630   39.052 22.53720 39.24347 
1 1 1    8   14    1 o   27.600   11.845  -0.4590   6.7138  -0.7040   6.7528   20.598   62.600   27.438   11.829   90.446   37.322 -63.00816 39.15200 
1 1 1    8   14    2 o  107.804   4.0021   66.553   4.9377   66.594   4.9505   58.730   68.604  107.837   4.0113  108.520   40.756 -0.6830292 40.95300 
1 1 1    8   14    3 o  207.308   2.7067  246.007   6.4217  246.518   6.4443  173.629   76.742  207.522   2.7134  164.765   40.890 42.75740 40.98032 
1 1 1    8   14    4 o  147.224   2.1146  124.057   3.5630  123.992   3.5671  151.538   73.859  147.186   2.1177  153.748   41.159 -6.562332 41.21325 
1 1 1    8   14    5 o  107.101   2.7879   65.664   3.4172   65.561   3.4223  100.806   63.189  107.017   2.7942  127.085   39.379 -20.06791 39.47844 
1 1 1    8   14    6 o   38.180   11.414   8.4897   5.3727   8.1319   5.3942   53.156   60.272   37.535   11.485  102.262   38.241 -64.72607 39.92848 
1 1 1    8   14    7 o   83.259   4.0706   39.707   3.8787   32.957   4.9717   50.203   6.2001   75.594   5.7908   93.388   5.8302 -17.79431 8.217370 
1 1 1    8   14    8 o   55.277   7.6600   17.886   4.7156   13.874   5.8105   25.628   8.0712   48.109   10.816   65.761   11.121 -17.65279 15.51329 
1 1 1    8   14    9 o  230.595   2.8055  304.464   7.4037  302.851   9.9827  306.435   11.038  229.925   3.7937  231.255   4.1705 -1.329330 5.637818 
1 1 1    8   14   10 o   84.919   2.4584   41.287   2.3892   37.023   2.5312   76.100   7.2331   80.409   2.7506  115.164   5.4880 -34.75512 6.138706 
1 1 1    8   14   11 o  117.088   2.5123   78.502   3.3665   82.252   3.8794   67.069   6.7742  119.841   2.8286  107.950   5.5015 11.89084 6.186012 
1 1 1    8   14   12 o  133.658   5.0950  102.554   7.7936   36.661   91.272  103.038   7.8222  101.495   43.621  133.972   5.1017 -32.47695 43.91840 
1 1 1    8   14   13 o  166.636   1.7045  158.961   3.2507  167.630   3.6549  126.143   7.1113  171.113   1.8664  148.285   4.1904 22.82800 4.587235 
1 1 1    8   14   14 o  102.668   2.9775   60.406   3.4984   63.038   4.0508   52.681   6.9402  104.858   3.3755   95.413   6.3927 9.444984 7.229177 
1 1 1    8   14   15 o  152.682   1.9489  133.495   3.4054  128.769   4.0067  145.791   6.4633  149.932   2.3350  159.425   3.5424 -9.493637 4.242764 
1 1 1    8   14   16 o   29.914   11.017   4.2411   4.9658  -2.9875   6.6019   13.659   7.5357   24.717   11.123   47.261   13.346 -22.54322 17.37319 
1 1 1    8   14   17 o  110.417   6.0967   70.642   7.6743   54.393   78.344   70.799   7.7114   91.883   39.950  110.535   6.1197 -18.65167 40.41648 
1 1 1    8   14   18 o  ?   ?  -51.3310   9.8501   59.876   79.087 -53.0833   9.9274   90.036   39.618  ?   ?  0.000000 39.61771 
1 1 1    8   15    0 o  326.759   6.0118  612.334   22.482   0.0000   0.0000  612.334   22.482  ?   ?   326.759   6.0118 0.000000 6.011814 
1 1 1    8   15    1 f  240.435   3.1016  330.991   8.5347  378.443   12.026  282.847   12.114  257.038   4.0883  222.175   4.7642 34.86327 6.277843 
1 1 1    8   15    2 o   97.115   2.0193   53.982   2.2443   51.897   2.3566   74.314   7.3595   95.220   2.1625  113.851   5.6483 -18.63078 6.048090 
1 1 1    8   15    3 o   78.648   4.3958   35.547   3.9408   21.755   4.6795   69.183   7.3077   61.199   6.7960  109.687   5.8425 -48.48763 8.962149 
1 1 1    8   15    4 o  260.814   5.3932  389.967   16.098   0.0000   0.0000  389.967   16.098  ?   ?   260.814   5.3932 0.000000 5.393200 
1 1 1    8   15    5 o  207.688   4.0985  247.104   9.7416   0.0000   0.0000  247.104   9.7416  ?   ?   207.688   4.0985 0.000000 4.098455 
1 1 1    8   15    6 o  136.086   2.8268  106.034   4.4027  125.157   5.5787   74.458   7.1687  147.833   3.2973  113.945   5.4973 33.88792 6.410335 
1 1 1    8   15    7 f  112.381   2.0528   72.293   2.6402   70.943   2.9444   77.835   5.9652  111.321   2.3111  116.536   4.4727 -5.214363 5.034508 
1 1 1    8   15    8 o  221.655   2.7602  281.332   7.0019  278.715   8.9632  285.429   11.216  220.573   3.5507  223.148   4.3917 -2.574997 5.647546 
1 1 1    8   15    9 o  109.111   1.5244   68.140   1.9035   64.111   2.0458   94.130   5.1954  105.832   1.6890  128.176   3.5417 -22.34361 3.923854 
1 1 1    8   15   10 o   61.347   6.0267   21.831   4.1767   10.470   4.8156   56.324   8.3910   41.708   10.178   98.616   7.4908 -56.90771 12.63768 
1 1 1    8   15   11 o  106.249   2.9113   64.670   3.5401   62.536   3.9455   73.478   8.0174  104.465   3.3002  112.860   6.2313 -8.395073 7.051275 
1 1 1    8   15   12 o   73.867   5.2257   31.506   4.3892   53.076   5.2928 -15.9898   7.8540   96.020   4.8319   20.045   9.8517 75.97472 10.97287 
1 1 1    8   15   13 o  155.121   4.0259  138.075   7.1472   83.319   92.245  138.406   7.1688  110.126   45.358  155.306   4.0333 -45.17984 45.53712 
1 1 1    8   15   14 o   73.099   5.2452   30.896   4.3589   25.285   5.7312   38.595   6.7134   65.646   7.7799   81.391   7.2842 -15.74588 10.65768 
1 1 1    8   15   15 o   80.276   7.9833   37.751   7.2372   16.933   80.720   37.920   7.2664   85.298   38.590   80.454   7.9978 4.843857 39.40979 
1 1 1    8   15   16 o   21.756   10.660 -16.9890   8.9804 -26.1647   77.726 -16.8648   9.0409   73.374   34.748   21.921   10.731 51.45328 36.36740 
1 1 1    8   16    0 o  122.983   5.5644   86.755   7.8318   0.0000   0.0000   86.755   7.8318  ?   ?   122.983   5.5644 0.000000 5.564407 
1 1 1    8   16    1 o  262.788   3.4137  395.517   10.267  405.786   13.762  382.629   15.417  266.089   4.5191  258.318   5.2151 7.770599 6.900648 
1 1 1    8   16    2 o  166.336   2.0596  158.373   3.9207  163.195   4.4733  142.397   8.1427  168.842   2.3150  157.625   4.5138 11.21619 5.072864 
1 1 1    8   16    3 o   95.478   3.6402   52.219   3.9776   56.227   4.6643   41.533   7.6158   99.060   4.1143   84.616   7.9579 14.44440 8.958544 
1 1 1    8   16    4 f  257.876   4.7918  381.247   14.142   0.0000   0.0000  381.247   14.142  ?   ?   257.876   4.7918 0.000000 4.791820 
1 1 1    8   16    5 o  133.056   4.4428  101.479   6.7653   0.0000   0.0000  101.479   6.7653  ?   ?   133.056   4.4428 0.000000 4.442803 
1 1 1    8   16    6 o  121.899   2.5768   85.082   3.5949   80.436   3.9318  108.757   8.8755  118.514   2.8989  137.659   5.6337 -19.14471 6.335734 
1 1 1    8   16    7 o  169.594   1.8991  164.645   3.6860  165.337   4.2143  162.392   7.6036  169.941   2.1669  168.327   3.9470 1.613144 4.502657 
1 1 1    8   16    8 o   98.785   2.8903   55.893   3.2677   59.683   3.6289   39.651   7.5124  102.072   3.1065   82.559   8.0534 19.51289 8.631832 
1 1 1    8   16    9 o   46.366   8.1495   12.761   4.1665   35.292   5.1334 -30.7415   7.1329   78.159   5.7798  ?   ?  0.000000 5.779834 
1 1 1    8   16   10 o   49.642   9.0320   14.693   4.9423   15.251   6.1905   13.711   8.2073   50.245   11.065   47.843   14.059 2.402370 17.89112 
1 1 1    8   16   11 o  165.755   2.1852  157.335   4.1453  147.388   4.9569  180.472   7.5596  160.398   2.7003  177.397   3.7235 -16.99985 4.599603 
1 1 1    8   16   12 o   22.033   9.7957  -1.7548   4.9578  -5.2146   6.4929   3.0831   7.6778   22.791   10.545   32.867   13.253 -10.07605 16.93591 
1 1 1    8   16   13 o   96.442   7.1148   54.042   7.7974 -31.6475   84.753   54.774   7.8306   78.174   36.796   97.100   7.0957 -18.92620 37.47403 
1 1 1    8   16   14 o   97.444   7.5259   55.347   8.3278   8.2532   94.051   55.719   8.3607   86.908   40.182   97.773   7.5298 -10.86494 40.88189 
1 1 1    8   17    0 o   54.962   10.020   17.979   6.0706   7.9030   7.3032   40.504   10.920   38.794   13.462   82.786   11.865 -43.99186 17.94457 
1 1 1    8   17    1 o  159.780   2.1116  146.148   3.8612  135.725   4.2975  189.799   8.7947  153.966   2.4389  181.971   4.2230 -28.00490 4.876694 
1 1 1    8   17    2 o   68.693   5.6470   27.264   4.4001   27.095   5.3122   27.636   7.8535   68.316   6.8885   68.402   10.356 -0.8668518E-01 12.43794 
1 1 1    8   17    3 o  110.594   3.6516   70.081   4.6218   89.029   6.0974   44.490   7.0860  124.622   4.2751   87.674   7.1237 36.94849 8.308048 
1 1 1    8   17    4 o  118.941   3.5300   81.055   4.8051   92.310   6.0802   62.331   7.8421  126.898   4.1867  103.928   6.6279 22.96988 7.839443 
1 1 1    8   17    5 o   69.936   6.1482   28.316   4.8709   49.314   6.3769  -1.0963   7.5471   92.454   6.0603   28.572   12.411 63.88221 13.81179 
1 1 1    8   17    6 o  131.069   2.1802   98.357   3.2703   99.142   3.6237   94.912   7.5928  131.583   2.4063  128.591   5.1593 2.991745 5.692893 
1 1 1    8   17    7 o   83.022   3.6664   39.507   3.4836   28.358   3.8280   93.241   8.4037   70.134   4.7980  127.386   5.7644 -57.25182 7.499924 
1 1 1    8   17    8 o   21.756   9.5663  -1.1974   4.6039   2.7077   5.4637 -10.7595   8.5498   28.620   11.299   23.896   11.376 4.723814 16.03373 
1 1 1    8   17    9 o   97.451   3.9224   54.467   4.3746   52.273   5.2598   59.393   7.8790   95.288   4.8390  101.299   6.8362 -6.010735 8.375530 
1 1 1    8   17   10 o   18.641   9.3628 -25.9753   8.8165   32.748   83.487 -26.6375   8.8661   94.381   41.136   18.555   9.3291 75.82549 42.18068 
1 1 1    8   17   11 o   46.668   14.712   12.882   8.7780   5.2109   86.265   12.962   8.8238   87.127   39.605   46.803   14.750 40.32333 42.26278 
1 1 1    8   18    0 o  109.962   3.1960   69.267   4.0220   63.793   4.7620   82.889   7.5123  105.498   3.9441  120.163   5.4626 -14.66547 6.737700 
1 1 1    8   18    1 o  109.035   3.0476   68.099   3.8030   61.548   4.1911   98.628   9.0482  103.641   3.5335  131.026   6.0340 -27.38509 6.992516 
1 1 1    8   18    2 o   67.980   7.7087   26.954   5.8914   72.447   7.4893 -46.8910   9.5419  112.154   5.8552  ?   ?  0.000000 5.855206 
1 1 1    8   18    3 f   94.306   4.3943   51.005   4.7427   66.019   6.2138   30.054   7.3403  107.253   5.0623   71.556   9.1747 35.69698 10.47868 
1 1 1    8   18    4 o  225.128   4.2828  290.664   11.034   0.0000   0.0000  290.664   11.034  ?   ?   225.128   4.2828 0.000000 4.282750 
1 1 1    8   18    5 f   53.972   9.0062   17.281   5.3670   9.3097   6.5159   34.100   9.4646   40.156   12.677   75.803   11.251 -35.64745 16.95020 
1 1 1    8   18    6 o   51.167   8.1211   15.478   4.5967   16.951   5.4875   12.013   8.4158   53.362   9.3250   45.455   14.414 7.907360 17.16727 
1 1 1    8   18    7 o  154.680   3.3441  137.135   5.9200  138.808  101.927  137.129   5.9300  132.057   49.662  154.677   3.3499 -22.61975 49.77472 
1 1 1    8   18    8 o   78.489   7.7088   35.917   6.8353   14.728   87.266   36.048   6.8564   91.500   40.860   78.632   7.7185 12.86842 41.58268 
1 1 1    8   18    9 o  117.754   45.825  107.919   88.794  107.919   88.794   0.0000   0.0000  117.754   45.825  ?   ?  0.000000 45.82516 
1 1 1    8   19    0 o  203.583   2.7932  237.389   6.5079  229.468   7.9967  252.922   11.199  200.105   3.4919  209.961   4.6605 -9.856705 5.823544 
1 1 1    8   19    1 o   30.190   13.690  -5.5788   10.227   22.481  102.361  -5.8617   10.278  101.506   44.849   30.102   13.678 71.40416 46.88845 
1 1 1    8   19    2 o  178.371   4.7044  182.574   9.6034 -39.9763  102.813  184.533   9.6456   88.707   41.354  179.326   4.6999 -90.61961 41.62002 
1 1 1    8   19    3 o   98.744   43.680   21.369   97.379   21.369   97.379   0.0000   0.0000   98.744   43.680  ?   ?  0.000000 43.68047 
1 1 1    8   19    4 o   95.327   6.7346   52.583   7.3000   11.864   98.461   52.809   7.3201   96.280   43.169   95.531   6.7386 0.7490158 43.69148 
1 1 1    8   19    5 o  197.871   3.9171  224.550   8.8703  264.782  123.751  224.342   8.8932  172.645   55.328  197.778   3.9290 -25.13268 55.46727 
1 1 1    8   20    0 o  105.603   7.8799   64.715   9.4549  -2.7608   97.709   65.353   9.4995   92.862   42.188  106.126   7.8776 -13.26379 42.91759 
1 1 1    9  -11    0 o   65.137   15.031   28.385   10.977   27.964   11.098   47.405   74.613   64.497   15.271   70.698   33.644 -6.200424 36.94728 
1 1 1    9  -11    1 o   33.994   13.980   3.6871   8.7458 -52.6476   86.455   4.2695   8.7909   61.757   30.759   34.641   14.104 27.11631 33.83863 
1 1 1    9  -11    2 o   44.323   12.047   12.408   6.2712   1.1237   12.122   16.531   7.3279   36.441   15.780   50.936   12.632 -14.49478 20.21315 
1 1 1    9  -11    3 o   43.925   12.544   12.102   6.6184   22.257   11.791   7.4306   7.9968   58.098   16.789   37.720   13.964 20.37716 21.83720 
1 1 1    9  -11    4 f   62.108   9.2447   23.235   6.3707  -3.5957   10.849   37.357   7.8706   31.713   14.266   79.180   8.8362 -47.46710 16.78048 
1 1 1    9  -11    5 f   19.883   9.7108 -12.9949   7.2736   1.5761   12.090 -21.2597   9.1057   37.289   15.947   20.370   10.118 16.91976 18.88631 
1 1 1    9  -11    6 o   29.197   13.867 -13.6459   12.552 -13.5580   12.647 -19.4352  102.635   29.384   13.945   77.930   37.693 -48.54610 40.18934 
1 1 1    9  -11    7 o   80.612   6.8303   37.970   6.2422   92.147   79.361   37.633   6.2616   99.460   41.611   80.237   6.8855 19.22248 42.17700 
1 1 1    9  -11    8 o   58.435   10.297   20.673   6.6346   23.552   10.564   18.798   8.5259   61.022   15.187   54.831   13.642 6.190697 20.41441 
1 1 1    9  -11    9 o   55.866   10.119   18.880   6.2316  -6.8075   9.0282   42.255   8.6122   26.824   12.419   84.541   9.0414 -57.71730 15.36154 
1 1 1    9  -11   10 o   58.012   12.654   20.783   8.1649   0.0000   0.0000   20.783   8.1649  ?   ?    58.012   12.654 0.000000 12.65411 
1 1 1    9  -10    0 o   66.449   32.460 -17.4152   81.385 -17.4152   81.385   0.0000   0.0000   66.449   32.460  ?   ?  0.000000 32.45997 
1 1 1    9  -10    1 o   62.080   9.6954   23.400   6.6631 -22.7349   13.049   39.672   7.7496   26.270   12.868   81.663   8.4124 -55.39254 15.37347 
1 1 1    9  -10    2 o   91.873   6.4306   49.282   6.7188   38.416   12.152   54.066   8.0635   78.095   14.116   95.948   7.4004 -17.85345 15.93790 
1 1 1    9  -10    3 o   59.764   10.722   21.808   7.0638 -10.2701   11.291   42.438   9.0547   28.713   13.488   84.327   9.5507 -55.61453 16.52710 
1 1 1    9  -10    4 o   68.970   9.7346   28.520   7.4702   51.191   11.026   9.2840   10.156   92.433   10.616   42.434   15.731 49.99910 18.97814 
1 1 1    9  -10    5 o   84.547   7.5037   41.875   7.1851   29.570   10.598   52.342   9.7742   68.911   13.918   94.089   9.1946 -25.17793 16.68080 
1 1 1    9  -10    6 o   58.020   12.131   20.699   7.7956   21.672   10.732   19.613   11.342   58.602   15.690   55.898   16.556 2.704094 22.80953 
1 1 1    9  -10    7 o   67.665   9.2666   27.226   6.9875 -31.0365   10.146   79.796   9.6374   19.597   9.8693  117.108   7.2261 -97.51090 12.23187 
1 1 1    9  -10    8 o   24.857   11.115  -2.4834   6.4809 -34.8018   8.8131   35.573   9.5635  ?   ?    76.979   11.183 0.000000 11.18260 
1 1 1    9  -10    9 o  189.276   2.9634  205.414   6.4192  165.186   8.9637  247.763   9.1971  169.491   4.6211  207.727   3.8686 -38.23605 6.026646 
1 1 1    9  -10   10 o   80.423   6.0407   37.514   5.5193   65.280   7.8826   10.809   7.7305  106.116   6.5223   42.943   13.835 63.17231 15.29578 
1 1 1    9  -10   11 o   32.339   11.781   5.1271   5.6564   16.795   8.7586  -3.2214   7.4087   52.176   14.261   26.251   11.800 25.92507 18.50991 
1 1 1    9  -10   12 o   99.034   6.5932   56.887   7.4300   57.180   7.4721   31.069   70.102   99.286   6.6138   86.436   37.683 12.84934 38.25948 
1 1 1    9   -9    0 o   80.033   8.6599   38.112   7.8055   5.9000   10.317   81.220   11.936   38.652   15.441  117.015   8.9811 -78.36341 17.86295 
1 1 1    9   -9    1 o   79.010   9.7584   37.390   8.6363   23.057   12.140   52.075   12.289   59.632   16.975   92.529   11.879 -32.89700 20.71816 
1 1 1    9   -9    2 o   26.614   12.099  -4.2003   8.0521 -70.6392   11.703   55.531   11.096  ?   ?    96.478   10.205 0.000000 10.20462 
1 1 1    9   -9    3 o   36.292   14.145   5.3912   8.4696 -38.0882   11.980   48.839   11.976   20.892   10.547   89.908   11.933 -69.01607 15.92622 
1 1 1    9   -9    4 o   81.334   8.3050   38.906   7.6221 -35.1752   10.474  122.304   11.113   19.192   9.7089  145.359   6.6802 -126.1673 11.78511 
1 1 1    9   -9    5 o   61.906   14.644   23.910   10.212   23.878   10.250   28.175  119.282   61.852   14.697   94.538   44.228 -32.68555 46.60575 
1 1 1    9   -9    6 o  166.939   5.3209  160.484   10.166  206.880   91.931  159.910   10.228  149.138   47.676  166.632   5.3636 -17.49387 47.97660 
1 1 1    9   -9    7 o   42.825   12.690   11.038   6.6625 -30.4473   9.5094   51.035   9.3373   18.697   9.4337   93.270   8.8535 -74.57262 12.93757 
1 1 1    9   -9    8 o  168.109   4.3626  162.334   8.3933   0.0000   0.0000  162.334   8.3933  ?   ?   168.109   4.3626 0.000000 4.362611 
1 1 1    9   -9    9 o   82.504   6.2224   39.460   5.8320   41.032   7.6795   37.318   8.9642   83.771   8.1118   79.378   10.096 4.393028 12.95119 
1 1 1    9   -9   10 o  107.865   4.4460   66.825   5.4885   53.454   7.0458   87.458   8.7527   96.065   6.4460  123.024   6.2370 -26.95890 8.969450 
1 1 1    9   -9   11 o   17.755   8.7955 -15.4879   6.7020  -4.2210   8.5080 -33.9107   10.879   27.760   12.547   20.207   10.182 7.553064 16.15826 
1 1 1    9   -9   12 o  164.090   3.4878  154.417   6.5498  154.244   6.5694  183.337   84.882  163.996   3.5002  148.440   45.583 15.55667 45.71691 
1 1 1    9   -9   13 o   89.150   4.8598   45.809   4.9396   50.256   5.9703   36.160   8.7943   93.280   5.6188   78.166   10.065 15.11438 11.52682 
1 1 1    9   -9   14 o   71.644   5.5765   29.717   4.5364   29.001   5.4141   31.404   8.3106   70.573   6.7871   72.699   10.275 -2.126823 12.31418 
1 1 1    9   -8    0 o   54.672   12.837   18.658   7.8947 -20.1871   10.878   61.887   11.475   23.895   11.713  101.969   9.9606 -78.07377 15.37592 
1 1 1    9   -8    1 o  106.450   6.2810   65.782   7.6181   26.092   11.105  101.070   10.471   64.250   15.318  131.828   6.9648 -67.57840 16.82696 
1 1 1    9   -8    2 o   96.173   6.9947   53.851   7.6460   37.023   11.883   65.743   9.9884   77.551   13.899  105.960   8.3032 -28.40939 16.19021 
1 1 1    9   -8    3 o  165.139   3.5076  156.490   6.6292   59.073   10.573  219.602   8.5097  100.203   9.3265  195.576   3.8019 -95.37285 10.07161 
1 1 1    9   -8    4 f  161.832   4.5227  150.510   8.3765   0.0000   0.0000  150.510   8.3765  ?   ?   161.832   4.5227 0.000000 4.522716 
1 1 1    9   -8    5 f   21.571   10.749 -26.7207   10.610 -28.0042   10.647  157.264  127.466   21.278   10.629  127.193   52.934 -105.9151 53.99018 
1 1 1    9   -8    6 o   85.713   9.5927   43.258   9.2486  141.441   70.862   41.556   9.3284  133.533   41.755   83.912   9.9046 49.62091 42.91393 
1 1 1    9   -8    7 o  118.346   5.2113   80.528   7.0583   83.276   8.9808   76.090   11.415  120.005   6.5639  114.210   8.8013 5.795029 10.97948 
1 1 1    9   -8    8 o  166.848   3.3216  159.598   6.3426  137.827   7.9762  197.039   10.460  154.930   4.4985  185.180   4.9356 -30.24937 6.678046 
1 1 1    9   -8    9 o   46.368   12.722   13.035   6.9552   15.732   8.6135   7.9801   11.790   50.839   14.238   43.503   16.763 7.336494 21.99322 
1 1 1    9   -8   10 o  154.792   2.9026  137.295   5.1421  132.489   5.9950  150.674   10.002  152.015   3.4459  161.887   5.3985 -9.871277 6.404547 
1 1 1    9   -8   11 o  135.956   3.2702  105.951   5.0883  126.244   6.0111   54.660   9.5566  148.384   3.5397   96.771   8.7228 51.61333 9.413657 
1 1 1    9   -8   12 f   93.250   4.8664   50.080   5.1754   65.513   6.5605   24.647   8.4216  106.619   5.3941   63.938   11.948 42.68039 13.10949 
1 1 1    9   -8   13 o  174.886   2.5115  175.192   5.0267  168.731   6.1966  187.625   8.5958  171.581   3.1556  180.828   4.1536 -9.246796 5.216331 
1 1 1    9   -8   14 o   88.503   8.1168   45.666   8.1297   1.2734   50.777   46.833   8.2360   71.487   31.586   89.637   8.1165 -18.15018 32.61258 
1 1 1    9   -8   15 o   81.410   2.7075   37.971   2.5226   33.974   2.7385   60.357   6.4810   76.992   3.1080  102.292   5.5570 -25.29998 6.367037 
1 1 1    9   -7    0 o   84.942   7.5159   42.186   7.2310   8.3637   12.120   60.881   9.0104   43.700   16.951  102.092   7.7702 -58.39112 18.64725 
1 1 1    9   -7    1 o  138.892   4.3922  110.862   6.9817   51.092   11.179  149.083   8.9395   92.742   10.731  160.989   4.8520 -68.24724 11.77659 
1 1 1    9   -7    3 o   67.709   9.5744   27.167   7.2123   29.125   10.775   25.577   9.7079   68.951   14.129   64.665   13.551 4.286285 19.57733 
1 1 1    9   -7    5 o  180.609   4.4175  187.226   9.1309  187.816   9.1593   92.397  116.142  180.892   4.4243  117.251   49.764 63.64146 49.96048 
1 1 1    9   -7    6 o   68.576   15.195   28.850   11.611   26.628   64.412   28.925   11.805   87.134   37.024   68.621   15.409 18.51355 40.10247 
1 1 1    9   -7    7 f  381.045   8.6462  839.736   37.705  839.736   37.705   0.0000   0.0000  381.045   8.6462  ?   ?  0.000000 8.646200 
1 1 1    9   -7    8 o  119.211   4.4733   81.548   6.1030   63.373   7.7485  111.251   9.9054  104.730   6.4967  139.058   6.2241 -34.32757 8.997072 
1 1 1    9   -7    9 o  219.544   3.0457  276.165   7.6524  271.239   10.221  282.447   11.543  217.463   4.1069  221.852   4.5464 -4.389069 6.126743 
1 1 1    9   -7   10 o  185.027   2.7547  196.108   5.8332  199.382   8.0335  192.456   8.4837  186.481   3.7642  183.185   4.0467 3.295593 5.526731 
1 1 1    9   -7   11 o  309.854   4.3006  550.801   15.250  535.356   21.113  567.650   22.052  305.098   6.0467  314.142   6.1338 -9.044159 8.613088 
1 1 1    9   -7   12 o  154.531   2.2678  136.746   4.0106  163.831   5.4182  103.918   5.9649  169.113   2.7995  134.619   3.8717 34.49379 4.777775 
1 1 1    9   -7   13 o  183.199   2.9886  192.290   6.2660  192.460   6.2832  161.598   84.650  183.279   2.9955  144.629   45.698 38.65025 45.79562 
1 1 1    9   -7   14 f  199.532   3.3797  228.193   7.7176  232.423   89.528  228.161   7.7465  175.184   44.552  199.517   3.3925 -24.33362 44.68132 
1 1 1    9   -7   15 o   53.682   4.3133   16.641   2.6275   7.0346   2.8178   80.663   7.2744   34.275   7.4001  118.478   5.3649 -84.20258 9.140240 
1 1 1    9   -7   16 o  212.717   2.1546  259.109   5.2453  229.726   6.5531  311.503   8.7506  200.239   2.8595  233.126   3.2798 -32.88634 4.351332 
1 1 1    9   -6    0 o   37.302   13.712   6.7670   7.6873   30.442   12.084  -9.3278   9.9633   70.043   15.486   27.274   12.767 42.76929 20.07002 
1 1 1    9   -6    1 o   35.568   13.327   5.7315   7.3278  -7.8503   10.272   19.803   10.456   28.734   13.283   56.724   15.614 -27.99068 20.49949 
1 1 1    9   -6    2 o  115.915   5.5441   77.251   7.3547   49.732   9.7795  113.078   11.158   92.138   9.4062  140.050   6.9618 -47.91219 11.70232 
1 1 1    9   -6    3 o  104.806   5.7223   63.329   6.8377   45.603   8.4393   97.200   11.666   88.441   8.4404  129.530   7.9073 -41.08899 11.56569 
1 1 1    9   -6    4 o  123.025   5.0153   86.889   7.0614   72.054   8.4028  122.550   13.028  111.706   6.6021  145.557   7.8495 -33.85068 10.25681 
1 1 1    9   -6    5 o  146.545   3.9305  123.120   6.5920  114.307   8.3322  137.867   10.778  141.107   5.1596  154.870   6.0809 -13.76358 7.974872 
1 1 1    9   -6    6 o  118.534   4.2458   80.570   5.7597   79.480   7.1547   82.577   9.7087  117.660   5.3133  119.564   7.1276 -1.904465 8.890060 
1 1 1    9   -6    7 o  330.568   4.4911  626.744   16.991  589.231   23.502  667.820   24.592  320.139   6.4145  340.848   6.3044 -20.70840 8.993932 
1 1 1    9   -6    8 o  300.205   4.2388  516.759   14.563  435.545   19.494  619.321   21.907  275.292   6.1875  328.352   5.8297 -53.06052 8.501218 
1 1 1    9   -6    9 o  103.359   4.3190   61.261   5.1090   42.334   7.2313   80.124   7.2190   85.421   7.4721  118.139   5.3393 -32.71766 9.183743 
1 1 1    9   -6   10 o  167.998   2.3656  161.606   4.5483  189.683   6.5725  135.803   6.3007  181.962   3.1561  153.939   3.5764 28.02290 4.769838 
1 1 1    9   -6   11 o   44.960   10.013   12.157   5.0201  -8.8378   7.1660   32.389   7.0347   22.039   10.470   74.462   8.4018 -52.42277 13.42434 
1 1 1    9   -6   12 o  129.771   2.8484   96.461   4.2304   82.992   6.1603  108.482   5.8196  120.284   4.4751  137.573   3.6963 -17.28953 5.804186 
1 1 1    9   -6   13 o   91.019   4.3531   47.519   4.5345   47.518   4.5453   47.751   65.758   91.018   4.3635   96.788   38.870 -5.770645 39.11404 
1 1 1    9   -6   14 o  184.949   1.7078  195.811   3.6149  172.268   4.1288  273.127   7.4822  173.459   2.0798  218.348   2.9942 -44.88850 3.645665 
1 1 1    9   -6   15 o  149.821   2.4180  128.544   4.1460  156.653   77.866  128.464   4.1519  145.148   43.467  149.775   2.4222 -4.626648 43.53473 
1 1 1    9   -6   16 o  113.311   1.1886   73.484   1.5413   76.091   1.6464   54.990   4.3853  115.302   1.2477   97.926   3.9130 17.37570 4.107053 
1 1 1    9   -6   17 o   81.903   2.7544   38.428   2.5818   43.003   2.8491   17.422   6.1049   86.638   2.8735   53.904   10.271 32.73341 10.66529 
1 1 1    9   -5    0 o   60.429   12.275   22.105   8.1997   50.999   11.440  -8.4238   11.759   92.954   10.965   31.049   14.304 61.90484 18.02253 
1 1 1    9   -5    1 o  280.992   5.4794  453.615   17.621   0.0000   0.0000  453.615   17.621  ?   ?   280.992   5.4794 0.000000 5.479371 
1 1 1    9   -5    2 o  232.863   5.0667  311.234   13.503   0.0000   0.0000  311.234   13.503  ?   ?   232.863   5.0667 0.000000 5.066688 
1 1 1    9   -5    3 o  135.927   4.3878  105.945   6.8257   99.169   8.6240  117.307   11.168  131.413   5.7342  142.821   6.8325 -11.40767 8.919883 
1 1 1    9   -5    4 f  204.611   4.1706  239.982   9.7661  240.590   9.8047  163.158  110.223  204.869   4.1818  148.526   52.257 56.34290 52.42361 
1 1 1    9   -5    5 f  319.118   4.6360  583.918   16.931  477.901   22.483  722.818   25.734  288.359   6.8128  354.737   6.3388 -66.37811 9.305614 
1 1 1    9   -5    6 o  288.182   5.1344  476.373   16.934  477.689   17.090  405.469  125.432  288.575   5.1748  240.560   47.246 48.01460 47.52864 
1 1 1    9   -5    7 o  241.510   3.2162  334.073   8.8893  326.375   12.293  342.510   12.869  238.604   4.5018  244.421   4.6007 -5.816650 6.436831 
1 1 1    9   -5    8 o  372.471   5.1402  795.770   21.911  844.518   31.504  750.095   30.495  383.275   7.1823  361.168   7.3777 22.10751 10.29639 
1 1 1    9   -5    9 o  232.947   3.0819  310.787   8.2163  311.780   11.639  309.800   11.600  233.216   4.3607  232.475   4.3601 0.7414246 6.166578 
1 1 1    9   -5   10 o  373.409   5.7052  800.370   24.381  811.759   34.662  789.218   34.301  375.474   8.0663  370.216   8.0956 5.258179 11.42824 
1 1 1    9   -5   11 f  165.117   2.0541  156.076   3.8816  148.428   5.3708  164.439   5.6162  160.986   2.9151  169.448   2.8960 -8.461777 4.109096 
1 1 1    9   -5   12 o   55.751   7.0972   18.164   4.4257   1.0977   6.3314   34.469   6.1887   28.362   11.800   77.087   7.0944 -48.72563 13.76829 
1 1 1    9   -5   13 o  350.230   4.7024  703.616   18.848  620.739   25.742  799.400   27.674  328.509   6.8469  372.898   6.4846 -44.38943 9.430291 
1 1 1    9   -5   14 o  253.247   4.1019  367.709   11.888  367.943   11.992  354.301   90.675  253.324   4.1364  231.070   35.418 22.25377 35.65836 
1 1 1    9   -5   15 o  147.517   1.0458  124.541   1.7656  125.682   1.8556  113.624   5.7398  148.191   1.0941  140.805   3.5619 7.385040 3.726155 
1 1 1    9   -5   16 o  122.937   4.9970   86.757   7.0306   36.970   82.127   87.124   7.0565   98.432   41.815  123.197   5.0049 -24.76455 42.11358 
1 1 1    9   -5   17 o   95.976   6.5753   53.259   7.1788   14.668   84.746   53.538   7.2047   92.599   40.866   96.228   6.5817 -3.628960 41.39256 
1 1 1    9   -5   18 o   17.036   8.5299 -19.6838   7.0430   0.0000   0.0000 -19.6838   7.0430  ?   ?    17.036   8.5299 0.000000 8.529859 
1 1 1    9   -4    0 o  285.120   4.6782  466.375   15.265  404.756   20.612  541.225   22.718  265.241   6.7903  306.790   6.4703 -41.54855 9.379340 
1 1 1    9   -4    1 o  179.691   3.3133  184.974   6.8137  180.745   8.9120  190.925   10.571  177.550   4.3859  182.421   5.0635 -4.871460 6.698884 
1 1 1    9   -4    2 o   86.513   6.4873   43.233   6.3762   51.335   8.6385   33.534   9.4510   94.091   8.1012   75.305   11.316 18.78580 13.91702 
1 1 1    9   -4    3 o  165.743   3.2730  157.337   6.2085  128.013   7.8000  208.034   10.256  149.439   4.5607  190.494   4.7043 -41.05434 6.552144 
1 1 1    9   -4    4 o  382.757   7.8014  842.320   34.174  844.231   34.781  788.968  183.771  383.161   7.9315  339.638   48.670 43.52225 49.31168 
1 1 1    9   -4    5 o  133.109   4.7020  101.554   7.1629  159.823   69.865  100.935   7.2008  155.602   39.240  132.701   4.7414 22.90096 39.52502 
1 1 1    9   -4    6 o  319.305   4.3610  584.222   15.937  598.995   22.431  569.163   22.646  323.110   6.0659  314.931   6.2832 8.179352 8.733500 
1 1 1    9   -4    7 o  162.372   3.7517  151.017   6.9717  151.017   6.9717   0.0000   0.0000  162.372   3.7517  ?   ?  0.000000 3.751701 
1 1 1    9   -4    8 o  417.702   6.7426  1001.69   32.233  1055.02   45.982  950.163   45.196  428.018   9.3870  406.097   9.7246 21.92099 13.51604 
1 1 1    9   -4    9 o  200.061   2.3956  229.128   5.4850  267.931   8.5764  202.271   7.1350  216.288   3.4648  187.933   3.3173 28.35434 4.796805 
1 1 1    9   -4   10 o  114.596   2.5837   75.186   3.3885   77.285   4.6715   72.855   4.9225  116.159   3.5140  112.771   3.8141 3.387878 5.186101 
1 1 1    9   -4   11 f  208.853   2.6250  249.748   6.2743  256.145   8.9282  243.507   8.8192  211.451   3.6894  206.166   3.7378 5.285324 5.251925 
1 1 1    9   -4   12 o  131.346   2.2640   98.766   3.4032  118.298   4.3132   66.548   5.5395  143.737   2.6220  107.743   4.4925 35.99465 5.201635 
1 1 1    9   -4   13 o  300.845   3.9936  518.709   13.750  450.579   18.257  607.997   20.901  280.170   5.6939  325.466   5.6112 -45.29666 7.994131 
1 1 1    9   -4   14 o  145.675   1.1346  121.449   1.8915  122.093   1.9650  113.317   6.9835  146.060   1.1755  140.585   4.3405 5.475174 4.496821 
1 1 1    9   -4   15 o   95.067   1.9648   51.739   2.1377   51.726   2.1397   58.429   49.198   95.055   1.9669   97.898   34.862 -2.842506 34.91721 
1 1 1    9   -4   16 o  137.314   1.0712  107.908   1.6835  107.908   1.6844  108.307   50.912  137.314   1.0718  126.799   34.268 10.51392 34.28504 
1 1 1    9   -4   17 o  127.648   1.0874   93.252   1.5885   96.880   1.6264   18.142   7.4006  130.107   1.0923   54.770   12.127 75.33684 12.17582 
1 1 1    9   -4   18 o   78.730   7.6137   36.069   6.7746  -3.3413   91.478   36.286   6.7932   90.925   41.113   78.970   7.6107 11.95493 41.81179 
1 1 1    9   -4   19 o   44.661   13.884   11.711   7.8474 -40.5445   88.082   12.129   7.8788   81.148   37.977   45.306   13.883 35.84205 40.43499 
1 1 1    9   -3    0 o  378.919   5.5708  823.956   24.158  758.341   33.470  895.321   34.905  362.952   8.0576  394.465   7.7318 -31.51358 11.16720 
1 1 1    9   -3    1 o  266.060   3.9019  405.566   11.881  357.370   16.018  464.508   17.714  249.587   5.6078  284.573   5.4391 -34.98495 7.812294 
1 1 1    9   -3    2 o   41.433   11.852   10.158   5.9037  -0.4157   7.8058   24.291   9.0242   29.791   12.779   63.666   12.829 -33.87504 18.10719 
1 1 1    9   -3    3 o  287.191   3.9390  472.452   12.946  428.409   17.850  521.338   18.806  273.322   5.7064  301.541   5.4493 -28.21881 7.890373 
1 1 1    9   -3    4 o  447.201   9.2382  1150.47   47.281  1154.75   48.411  1062.02  220.112  447.979   9.4425  400.170   49.092 47.80893 49.99147 
1 1 1    9   -3    5 o  440.485   10.030  1116.93   50.562  1370.34  269.929  1107.71   51.473  451.083   53.318  438.605   10.254 12.47821 54.29538 
1 1 1    9   -3    6 o  351.661   5.0438  708.696   20.299  751.887   29.060  667.539   28.368  361.969   7.0150  341.026   7.2684 20.94278 10.10144 
1 1 1    9   -3    7 o  242.443   3.3095  336.562   9.1827  333.232   12.754  340.145   13.232  241.168   4.6209  243.649   4.7453 -2.480423 6.623467 
1 1 1    9   -3    8 o  121.696   4.7293   84.859   6.5867   84.859   6.5867   0.0000   0.0000  121.696   4.7293  ?   ?  0.000000 4.729278 
1 1 1    9   -3    9 o  306.272   4.2695  537.367   14.965  552.635   21.372  522.678   20.962  310.420   6.0158  301.884   6.0674 8.536560 8.544197 
1 1 1    9   -3   10 o  228.566   2.7442  299.092   7.1783  320.924   10.140  277.163   10.163  236.711   3.7432  219.964   4.0370 16.74640 5.505363 
1 1 1    9   -3   11 o  285.809   3.8655  467.929   12.644  453.717   17.280  484.308   18.550  281.297   5.3675  290.602   5.5776 -9.304657 7.740790 
1 1 1    9   -3   12 o  280.158   3.7441  449.620   12.005  382.273   15.574  548.228   18.845  258.188   5.2705  309.186   5.3256 -50.99814 7.492694 
1 1 1    9   -3   13 o  225.330   2.6113  290.708   6.7340  263.251   8.1319  350.623   12.013  214.387   3.3143  247.345   4.2436 -32.95851 5.384520 
1 1 1    9   -3   14 o  117.852   1.8068   79.501   2.4369   87.831   2.6031   20.459   6.9303  123.871   1.8362   58.588   10.731 65.28304 10.88728 
1 1 1    9   -3   15 o  107.903   1.2868   66.636   1.5890   66.449   1.6190   71.545   8.3050  107.751   1.3129  111.384   6.5438 -3.632935 6.674165 
1 1 1    9   -3   16 o  193.962   1.6028  215.339   3.5578  227.957   4.1031  177.102   7.1425  199.557   1.7966  175.804   3.5499 23.75279 3.978673 
1 1 1    9   -3   17 o  104.286   1.2402   62.244   1.4802   64.414   1.5219   24.284   6.3669  106.088   1.2535   64.255   8.8968 41.83282 8.984676 
1 1 1    9   -3   18 o  107.147   1.2739   65.708   1.5622   65.706   1.5630   67.949   46.692  107.145   1.2747  102.048   34.069 5.097130 34.09308 
1 1 1    9   -3   19 o  207.426   2.8595  246.481   6.7881  246.092   6.8164  292.889   74.474  207.262   2.8737  210.625   31.894 -3.363647 32.02295 
1 1 1    9   -2    0 o  357.824   4.6038  733.819   18.853  720.777   26.615  746.953   26.709  354.343   6.5632  360.736   6.4695 -6.393066 9.215744 
1 1 1    9   -2    1 o   96.156   5.0360   53.140   5.5227   56.502   7.8440   49.836   7.7770   98.968   6.9699   92.867   7.3781 6.100464 10.14967 
1 1 1    9   -2    2 o  324.384   4.6636  602.905   17.313  580.377   24.175  626.625   24.807  318.055   6.6416  330.496   6.5585 -12.44040 9.334004 
1 1 1    9   -2    3 o  415.141   6.4809  988.463   30.792  978.486   43.573  998.416   43.519  412.552   9.2286  416.754   9.1243 -4.202148 12.97772 
1 1 1    9   -2    4 o  365.987   7.7597  768.866   32.502  766.196   33.082  842.994  174.317  365.328   7.9125  365.369   42.481 -0.4080200E-01 43.21152 
1 1 1    9   -2    5 o  142.626   2.5789  116.443   4.2094  114.409   6.0531  118.347   5.8578  141.350   3.7418  143.767   3.5602 -2.416840 5.164943 
1 1 1    9   -2    6 o  392.383   8.5891  884.183   38.571  962.300  195.950  881.034   39.340  389.762   44.739  391.652   8.7768 -1.890076 45.59210 
1 1 1    9   -2    7 o  432.046   6.6159  1070.41   32.713  1154.22   46.898  990.982   45.652  448.211   9.1427  415.221   9.6069 32.99045 13.26204 
1 1 1    9   -2    8 o  168.436   2.3274  162.389   4.4864  162.527   5.9273  162.204   6.8650  168.491   3.0738  168.310   3.5640 0.1808319 4.706417 
1 1 1    9   -2    9 o  336.279   7.2595  648.867   27.938  648.867   27.938   0.0000   0.0000  336.279   7.2595  ?   ?  0.000000 7.259459 
1 1 1    9   -2   10 o  358.240   5.1775  735.469   21.227  725.186   29.744  746.142   30.303  355.464   7.3115  360.559   7.3437 -5.094543 10.36278 
1 1 1    9   -2   11 o  286.347   4.0349  469.656   13.223  429.933   17.715  519.624   19.869  273.840   5.6527  301.040   5.7671 -27.19986 8.075439 
1 1 1    9   -2   12 o  365.827   7.8655  768.987   32.931   0.0000   0.0000  768.987   32.931  ?   ?   365.827   7.8655 0.000000 7.865468 
1 1 1    9   -2   13 o  199.466   2.2167  227.754   5.0602  228.814   5.7939  224.347   10.389  199.918   2.5323  197.848   4.5883 2.069717 5.240714 
1 1 1    9   -2   14 o  236.230   2.8493  319.546   7.7032  313.103   10.041  328.762   12.009  233.777   3.7530  239.501   4.3814 -5.723129 5.768999 
1 1 1    9   -2   15 o  225.440   2.5091  290.996   6.4737  284.919   8.2162  300.944   10.513  223.032   3.2189  229.157   4.0086 -6.125519 5.141037 
1 1 1    9   -2   16 o   63.868   2.0013   23.351   1.4628   22.759   1.4915   38.307   7.4923   63.051   2.0670   81.138   8.1801 -18.08619 8.437222 
1 1 1    9   -2   17 o  116.666   1.2238   77.898   1.6341   78.072   1.6828   75.034   6.8378  116.795   1.2590  114.337   5.2256 2.458664 5.375100 
1 1 1    9   -2   18 o   50.325   4.9286   14.673   2.8022   9.6360   2.9451   62.824   9.1059   40.416   6.5948  104.132   7.6954 -63.71585 10.13463 
1 1 1    9   -2   19 o  125.776   1.0879   90.538   1.5659   91.419   1.6096   74.977   6.7658  126.386   1.1128  114.266   5.1737 12.12033 5.292042 
1 1 1    9   -2   20 o   95.043   1.9848   51.720   2.1589   52.172   2.2663   47.284   7.0968   95.455   2.0745   90.328   6.9176 5.126656 7.221979 
1 1 1    9   -1    0 o  618.952   9.6252  2204.74   68.181  2156.70   96.004  2253.64   96.847  610.371   13.744  624.033   13.561 -13.66235 19.30743 
1 1 1    9   -1    1 o  304.337   4.2126  530.524   14.672  554.878   21.045  507.491   20.467  311.096   5.9110  297.506   6.0111 13.59015 8.430447 
1 1 1    9   -1    2 o  264.140   3.5991  399.505   10.880  400.955   15.349  398.040   15.425  264.534   5.0699  263.568   5.1136 0.9661865 7.200841 
1 1 1    9   -1    3 o  507.161   8.1729  1476.47   47.437  1484.87   67.184  1468.13   66.989  507.803   11.560  504.923   11.592 2.879669 16.37162 
1 1 1    9   -1    4 o  167.508   3.3797  160.643   6.4790  160.409   6.4962  204.704   89.192  167.386   3.3911  178.300   43.983 -10.91425 44.11320 
1 1 1    9   -1    5 o  245.543   3.3601  345.172   9.4424  351.394   13.478  339.174   13.232  247.686   4.7548  243.342   4.7514 4.344650 6.721898 
1 1 1    9   -1    6 o  331.888   6.5589  631.450   24.913  616.716  143.878  631.906   25.295  315.315   40.829  331.998   6.6573 -16.68307 41.36831 
1 1 1    9   -1    7 o  423.661   6.5288  1028.93   31.656  1048.79   44.767  1009.06   44.768  427.361   9.1531  419.159   9.3324 8.201874 13.07183 
1 1 1    9   -1    8 o  382.358   5.5301  837.682   24.199  835.682   34.014  839.733   34.436  381.655   7.7874  382.569   7.8650 -0.9140930 11.06807 
1 1 1    9   -1    9 o  342.055   4.6374  670.159   18.154  698.854   25.685  641.517   25.661  349.147   6.4280  334.490   6.7034 14.65634 9.287341 
1 1 1    9   -1   10 o  197.436   2.5286  223.128   5.7136  223.128   5.7136   0.0000   0.0000  197.436   2.5286  ?   ?  0.000000 2.528639 
1 1 1    9   -1   11 o  146.433   1.1069  122.708   1.8550  124.078   1.9527  110.030   5.9396  147.247   1.1587  138.615   3.7441 8.632370 3.919305 
1 1 1    9   -1   12 o  259.343   3.5725  385.163   10.603  400.721   14.473  367.135   15.579  264.450   4.7820  253.080   5.3789 11.37019 7.197214 
1 1 1    9   -1   13 o  181.196   1.3460  187.897   2.7913  189.047   3.0635  182.274   6.7731  181.748   1.4728  178.409   3.3172 3.338669 3.629459 
1 1 1    9   -1   14 o  169.664   0.9717  164.731   1.8867  164.241   1.9592  170.995   7.0026  169.410   1.0105  172.782   3.5413 -3.371933 3.682627 
1 1 1    9   -1   15 f  163.005   1.0673  152.059   1.9911  150.654   2.0558  173.318   7.9974  162.249   1.1071  173.914   4.0181 -11.66441 4.167796 
1 1 1    9   -1   16 o   72.832   3.2324   30.385   2.6943   29.019   2.8468   42.112   8.3425   71.170   3.4951   85.041   8.6940 -13.87096 9.370213 
1 1 1    9   -1   17 o   94.598   1.8051   51.225   1.9543   52.139   2.0264   39.056   7.3919   95.438   1.8553   81.956   7.9823 13.48170 8.195037 
1 1 1    9   -1   18 o  233.911   2.6213  313.339   7.0172  295.195   8.6422  348.450   12.022  226.982   3.3269  246.506   4.2613 -19.52469 5.406169 
1 1 1    9   -1   19 f   78.782   2.1306   35.536   1.9210   35.743   1.9753   31.912   8.2554   79.010   2.1845   73.548   10.073 5.462509 10.30665 
1 1 1    9   -1   20 o  203.721   4.3210  238.118   10.074   0.0000   0.0000  238.118   10.074  ?   ?   203.721   4.3210 0.000000 4.320981 
1 1 1    9    0    0 o  192.010   2.7311  211.051   6.0015  242.522   9.2523  188.190   7.8856  205.785   3.9286  181.279   3.8009 24.50566 5.466322 
1 1 1    9    0    1 o  230.001   3.2623  302.865   8.5872  323.977   12.152  281.806   12.136  237.829   4.4646  221.795   4.7812 16.03377 6.541577 
1 1 1    9    0    2 o  321.655   4.8934  592.666   18.014  598.227   25.500  587.126   25.451  322.991   6.8984  319.975   6.9500 3.015930 9.792360 
1 1 1    9    0    3 o  441.892   7.0791  1119.71   35.801  1139.02   50.779  1100.63   50.482  445.230   9.9655  437.643   10.079 7.587311 14.17393 
1 1 1    9    0    4 o  351.361   5.0133  707.145   20.159  736.363   28.709  678.726   28.314  358.377   6.9998  344.047   7.1909 14.32956 10.03529 
1 1 1    9    0    5 o  289.440   6.0820  480.067   20.147  476.368   20.320  694.252  154.608  288.318   6.1582  335.592   41.115 -47.27457 41.57380 
1 1 1    9    0    6 o  406.615   8.6569  948.774   40.285  985.677  201.228  947.233   41.117  398.184   44.944  406.260   8.8435 -8.075897 45.80605 
1 1 1    9    0    7 o  359.459   7.4475  740.928   30.638  834.845  179.012  738.094   31.096  367.091   43.453  358.758   7.5738 8.332794 44.10812 
1 1 1    9    0    8 o  168.615   2.3100  162.724   4.4577  184.449   5.6161  125.730   7.3285  179.511   2.7336  148.176   4.3215 31.33481 5.113546 
1 1 1    9    0    9 o  355.658   5.1400  724.589   20.921  648.224   28.551  813.142   30.745  336.201   7.4204  376.579   7.1338 -40.37790 10.29339 
1 1 1    9    0   10 o  455.826   7.0715  1191.51   36.890  1076.19   50.938  1318.71   53.497  432.690   10.286  479.076   9.7573 -46.38611 14.17801 
1 1 1    9    0   11 o  140.871   3.2429  113.612   5.2282   0.0000   0.0000  113.612   5.2282  ?   ?   140.871   3.2429 0.000000 3.242883 
1 1 1    9    0   12 o  132.133   1.1547   99.913   1.7461  101.627   1.8353   83.572   5.6675  133.261   1.2034  120.796   4.0996 12.46545 4.272562 
1 1 1    9    0   13 o  125.307   1.1849   89.858   1.6992   89.651   1.7552   92.937   6.7814  125.163   1.2253  127.357   4.6526 -2.194626 4.811242 
1 1 1    9    0   14 o  234.385   2.8525  314.542   7.6517  325.575   10.064  299.427   11.779  238.415   3.6885  228.587   4.5027 9.828064 5.820564 
1 1 1    9    0   15 o   20.512   9.0339  -1.1824   4.1203   7.7527   4.7580 -27.9740   8.2390   36.353   10.711   17.126   8.6576 19.22717 13.77235 
1 1 1    9    0   16 o  192.490   1.8708  212.093   4.1213  202.128   4.6242  250.575   9.0868  187.904   2.1503  209.120   3.7968 -21.21574 4.363463 
1 1 1    9    0   17 o  128.778   1.2204   94.912   1.7986   94.126   1.8555  107.132   7.3201  128.243   1.2642  136.673   4.6799 -8.429428 4.847646 
1 1 1    9    0   18 o   97.286   2.0469   54.184   2.2790   53.536   2.3943   60.427   7.4310   96.699   2.1635  102.330   6.3769 -5.630478 6.733955 
1 1 1    9    0   19 o  199.284   1.8671  227.354   4.2583  216.601   4.7112  275.352   9.9534  194.502   2.1165  219.145   3.9686 -24.64325 4.497714 
1 1 1    9    0   20 o  113.709   2.0154   74.029   2.6227   79.015   2.7871   35.485   7.7493  117.474   2.0731   77.836   8.8570 39.63772 9.096431 
1 1 1    9    1    0 o  559.324   9.0434  1797.07   57.889  1823.91   82.144  1770.60   81.593  562.414   12.762  554.100   12.867 8.314575 18.12246 
1 1 1    9    1    1 o  225.670   3.0473  291.535   7.8703  341.289   11.900  252.848   10.493  244.122   4.2592  210.120   4.3635 34.00212 6.097654 
1 1 1    9    1    2 o  224.521   2.9639  288.559   7.6159  291.163   10.787  285.971   10.754  225.493   4.1799  223.472   4.2049 2.020142 5.928965 
1 1 1    9    1    3 o  350.197   5.3160  702.516   21.306  738.763   30.294  667.043   29.970  358.941   7.3746  341.044   7.6784 17.89719 10.64628 
1 1 1    9    1    4 o  384.960   8.5845  850.263   37.820  850.263   37.820   0.0000   0.0000  384.960   8.5845  ?   ?  0.000000 8.584483 
1 1 1    9    1    5 o  550.443   12.613  1743.46   79.453  1730.12   81.618  1984.90  347.312  548.237   13.008  558.122   55.093 -9.885071 56.60804 
1 1 1    9    1    6 o  132.488   2.9340  100.473   4.4487  139.833   5.9647   51.125   6.6786  156.292   3.3347   94.253   6.2265 62.03911 7.063265 
1 1 1    9    1    7 o  790.656   15.462  3606.87  139.907  2699.38  501.964  3683.30  145.680  632.468   70.551  798.786   15.936 -166.3178 72.32793 
1 1 1    9    1    8 o  393.780   6.8411  888.782   30.830  555.310  154.582  902.596   31.462  297.325   46.990  396.820   6.9279 -99.49515 47.49812 
1 1 1    9    1    9 o  386.334   6.1048  855.247   26.992  827.635   37.829  883.884   38.525  379.777   8.7036  392.486   8.5768 -12.70920 12.21935 
1 1 1    9    1   10 o  394.335   5.7064  890.955   25.753  899.136   36.294  882.659   36.548  395.896   8.0104  392.235   8.1418 3.660706 11.42166 
1 1 1    9    1   11 f  127.064   1.2842   92.394   1.8675   90.313   1.9361  120.189   7.0758  125.625   1.3467  144.869   4.2678 -19.24483 4.475178 
1 1 1    9    1   12 f  168.580   4.0476  162.753   7.8092   0.0000   0.0000  162.753   7.8092  ?   ?   168.580   4.0476 0.000000 4.047634 
1 1 1    9    1   13 o   66.149   5.5531   25.259   4.1651   18.887   4.6259   52.545   9.5726   56.907   7.2688   95.203   8.8886 -38.29552 11.48230 
1 1 1    9    1   14 o  215.814   2.4505  266.625   6.0525  245.009   7.3148  313.554   10.778  206.857   3.0898  233.958   4.0254 -27.10162 5.074511 
1 1 1    9    1   15 o   49.437   6.6862   14.287   3.6859   20.160   4.2447  -3.7162   7.4317   58.918   6.3979   26.173   11.787 32.74520 13.41150 
1 1 1    9    1   16 o   37.791   10.355   8.5107   4.6112   3.5402   5.3796   22.277   8.9530   29.749   11.357   60.777   13.246 -31.02788 17.44796 
1 1 1    9    1   17 o  224.001   4.5059  287.716   11.551   0.0000   0.0000  287.716   11.551  ?   ?   224.001   4.5059 0.000000 4.505894 
1 1 1    9    1   18 o  162.660   0.9867  151.419   1.8369  155.328   1.9073  101.393   6.8230  164.746   1.0116  132.962   4.4838 31.78413 4.596541 
1 1 1    9    1   19 o  151.937   0.9882  132.114   1.7183  132.605   1.7728  124.501   6.9787  152.219   1.0177  147.346   4.1385 4.872314 4.261760 
1 1 1    9    1   20 o  172.590   1.5507  170.507   3.0629  177.080   3.3676  139.042   7.3685  175.880   1.6731  155.694   4.1353 20.18552 4.460925 
1 1 1    9    2    0 o  956.531   16.115  5293.68  176.417  5568.29  250.850  5024.94  248.154  975.996   22.458  926.312   23.408 49.68451 32.43908 
1 1 1    9    2    1 o  512.163   7.5932  1504.41   44.508  1581.43   63.495  1430.01   62.406  524.553   10.577  498.734   10.933 25.81839 15.21207 
1 1 1    9    2    2 o  167.513   2.5777  160.610   4.9417  154.241   6.4614  169.584   7.6702  164.143   3.4396  172.103   3.8942 -7.960022 5.195743 
1 1 1    9    2    3 o  515.771   8.0443  1525.67   47.483  1546.05   67.095  1505.23   67.209  518.635   11.304  511.708   11.476 6.926880 16.10857 
1 1 1    9    2    4 o  141.108   2.8142  113.969   4.5448  115.947   5.7847  110.781   7.3460  142.316   3.5516  139.089   4.6149 3.226669 5.823349 
1 1 1    9    2    5 o  242.671   4.8304  337.237   13.415   0.0000   0.0000  337.237   13.415  ?   ?   242.671   4.8304 0.000000 4.830401 
1 1 1    9    2    6 o  503.301   11.321  1455.54   65.210  1446.95   66.881  1621.13  293.553  501.753   11.647  509.275   51.053 -7.522675 52.36503 
1 1 1    9    2    7 o  292.163   5.4830  488.928   18.333  488.928   18.333   0.0000   0.0000  292.163   5.4830  ?   ?  0.000000 5.482962 
1 1 1    9    2    8 o  253.391   3.2481  367.540   9.4194  418.547   13.361  317.132   13.282  270.367   4.3179  235.321   4.9317 35.04601 6.554883 
1 1 1    9    2    9 o  297.938   6.0969  508.606   20.789  614.767  160.036  506.783   20.967  313.889   45.906  297.399   6.1602 16.48953 46.31790 
1 1 1    9    2   10 o  290.192   5.7230  482.467   19.007  622.152  173.451  480.769   19.122  312.567   50.186  289.678   5.7679 22.88916 50.51672 
1 1 1    9    2   11 o  660.226   10.785  2506.25   81.490  2324.81  114.244  2694.19  116.270  634.176   15.741  683.069   14.873 -48.89282 21.65610 
1 1 1    9    2   12 o  329.205   4.7039  620.798   17.722  572.717   24.166  676.754   26.069  316.033   6.6814  343.545   6.6305 -27.51282 9.412992 
1 1 1    9    2   13 o   65.794   10.449   25.523   7.6050   0.0000   0.0000   25.523   7.6050  ?   ?    65.794   10.449 0.000000 10.44911 
1 1 1    9    2   14 o  276.406   3.6236  437.550   11.463  434.296   15.373  441.625   17.203  275.283   4.8794  277.547   5.4158 -2.264313 7.289664 
1 1 1    9    2   15 o   99.948   1.4425   57.172   1.6500   56.817   1.6918   64.092   7.4722   99.637   1.4836  105.497   6.2164 -5.860138 6.390972 
1 1 1    9    2   16 o  275.557   5.6963  435.735   17.964   0.0000   0.0000  435.735   17.964  ?   ?   275.557   5.6963 0.000000 5.696331 
1 1 1    9    2   17 o  192.381   1.9556  211.866   4.3058  211.815   4.8618  212.051   9.2717  192.348   2.2086  192.331   4.2122 0.1730347E-01 4.756132 
1 1 1    9    2   18 o  222.171   4.5677  283.115   11.614  316.281  114.481  282.770   11.674  205.599   49.293  222.032   4.5943 -16.43320 49.50633 
1 1 1    9    2   19 o   35.544   13.531   5.2789   7.6233   35.988   92.659   5.0696   7.6493  101.636   43.818   35.319   13.528 66.31725 45.85875 
1 1 1    9    2   20 o  166.085   4.0577  158.209   7.7127  169.239  101.000  158.145   7.7353  144.334   50.065  166.049   4.0705 -21.71579 50.23059 
1 1 1    9    2   21 o  113.951   6.4577   75.035   8.3869   21.581   82.391   75.595   8.4307   91.419   40.322  114.375   6.4673 -22.95607 40.83762 
1 1 1    9    3    0 o  269.827   3.7832  416.855   11.683  455.379   16.983  382.252   16.096  281.945   5.2633  258.307   5.4448 23.63815 7.572851 
1 1 1    9    3    1 o  296.041   4.1513  501.816   14.065  485.147   19.611  519.471   20.182  290.990   5.8887  301.109   5.8567 -10.11987 8.305285 
1 1 1    9    3    2 o   94.345   4.6702   50.972   5.0425   42.316   6.4334   64.761   8.1200   85.675   6.6124  106.089   6.7226 -20.41373 9.429589 
1 1 1    9    3    3 o  250.502   3.5802  359.230   10.264  348.434   13.871  372.294   15.258  246.663   4.9137  254.956   5.2293 -8.292603 7.175694 
1 1 1    9    3    4 o  211.442   2.7437  255.891   6.6394  252.432   8.8546  260.332   10.035  209.988   3.6845  213.238   4.1120 -3.249405 5.521212 
1 1 1    9    3    5 o  162.194   2.5018  150.565   4.6439  155.452   5.7862  141.721   7.7845  164.797   3.0679  157.328   4.3234 7.469208 5.301317 
1 1 1    9    3    6 o   41.980   10.102   10.523   4.7946   12.839   6.3794   7.5161   7.2683   46.395   11.944   38.405   13.424 7.990089 17.96843 
1 1 1    9    3    7 o  168.619   2.0053  162.719   3.8697  162.624   3.8754  195.153   71.619  168.570   2.0088  178.096   36.368 -9.525345 36.42320 
1 1 1    9    3    8 o  391.697   8.5961  880.025   38.535  872.562   39.284  1069.99  198.199  390.010   8.8012  419.078   41.886 -29.06732 42.80037 
1 1 1    9    3    9 o  291.691   36.835  515.855  120.225   0.0000   0.0000  515.855  120.225  ?   ?   291.691   36.835 0.000000 36.83527 
1 1 1    9    3   10 o  124.784   2.0675   89.115   2.9526   96.503   3.2941   58.928   6.6587  129.852   2.2166  101.255   5.7700 28.59727 6.181143 
1 1 1    9    3   11 o  330.015   4.7418  623.770   17.909  597.002   24.442  654.801   26.317  322.720   6.6178  337.964   6.8040 -15.24445 9.491570 
1 1 1    9    3   12 o  195.995   3.7109  219.953   8.3239  167.596  110.462  220.252   8.3476  161.158   52.336  196.127   3.7190 -34.96922 52.46813 
1 1 1    9    3   13 o  384.446   6.4548  847.616   28.400  426.400  160.428  861.243   28.855  248.163   57.597  387.517   6.5064 -139.3546 57.96299 
1 1 1    9    3   14 o  136.249   5.1707  106.406   8.0626   0.0000   0.0000  106.406   8.0626  ?   ?   136.249   5.1707 0.000000 5.170661 
1 1 1    9    3   15 o  219.049   4.2432  274.939   10.637  143.786  130.105  275.821   10.673  147.994   56.006  219.400   4.2506 -71.40627 56.16677 
1 1 1    9    3   16 o   92.456   3.0657   48.954   3.2438   53.674   3.4998   20.182   8.6410   96.808   3.1589   57.812   13.333 38.99566 13.70163 
1 1 1    9    3   17 o  117.250   1.2029   78.679   1.6141   78.666   1.6149   90.683   50.511  117.241   1.2036  117.213   34.988 0.2791595E-01 35.00917 
1 1 1    9    3   18 o   59.686   4.2668   20.532   2.8953   20.522   2.9018   22.572   43.298   59.672   4.2775   77.292   31.364 -17.61972 31.65453 
1 1 1    9    3   19 o  213.281   2.6467  260.531   6.4604  260.821   6.4890  227.906   68.906  213.399   2.6570  184.757   33.835 28.64197 33.93925 
1 1 1    9    3   20 o  223.280   2.6869  285.573   6.8660  315.315   8.7386  237.590   11.099  234.562   3.2552  203.433   4.7674 31.12874 5.772779 
1 1 1    9    3   21 o  156.745   4.0808  140.977   7.3204   0.0000   0.0000  140.977   7.3204  ?   ?   156.745   4.0808 0.000000 4.080761 
1 1 1    9    4    0 o  236.723   3.2284  320.789   8.7464  331.000   12.339  310.477   12.400  240.418   4.4845  232.839   4.6533 7.579529 6.462493 
1 1 1    9    4    1 o   85.800   5.0129   42.306   4.9010   50.356   6.2202   29.126   7.9591   93.572   5.8375   70.502   10.157 23.06972 11.71534 
1 1 1    9    4    2 o  184.662   2.3557  195.165   4.9784  200.912   6.4413  186.639   7.8456  187.350   3.0042  180.557   3.7968 6.793304 4.841537 
1 1 1    9    4    3 o  138.963   2.4983  110.522   3.9732  119.492   4.9529   94.331   6.6545  144.485   2.9953  128.352   4.5302 16.13333 5.430880 
1 1 1    9    4    4 o  195.005   2.9784  217.660   6.6471  217.588   6.6653  230.889   90.128  194.973   2.9871  192.366   42.107 2.606491 42.21292 
1 1 1    9    4    5 o  216.932   2.6745  269.346   6.6400  292.868   9.2508  244.348   9.5365  226.188   3.5737  206.592   4.0335 19.59514 5.388858 
1 1 1    9    4    6 o  251.072   3.5084  360.850   10.081  325.963   13.505  404.749   15.150  238.584   4.9462  265.857   4.9791 -27.27281 7.018276 
1 1 1    9    4    7 o  117.364   2.0098   78.829   2.6995   81.928   2.9941   65.370   6.2405  119.646   2.1866  106.840   5.1037 12.80640 5.552387 
1 1 1    9    4    8 o  351.001   5.0357  705.554   20.229  745.686   28.717  666.030   28.499  360.715   6.9564  340.878   7.3053 19.83685 10.08753 
1 1 1    9    4    9 o  132.231   1.2402  100.060   1.8769  100.037   1.8775  136.100   74.227  132.216   1.2408  147.825   41.936 -15.60895 41.95428 
1 1 1    9    4   10 f  310.470   4.1331  551.916   14.686  495.437   19.839  620.381   21.843  294.064   5.8949  329.067   5.7999 -35.00375 8.269759 
1 1 1    9    4   11 f  146.760   1.1295  123.255   1.8972  123.224   1.8980  157.116   63.314  146.742   1.1302  158.856   35.696 -12.11453 35.71358 
1 1 1    9    4   12 f  308.966   5.4998  547.002   19.447  548.992   19.732  479.540  114.898  309.522   5.5703  278.983   36.891 30.53836 37.30936 
1 1 1    9    4   13 o  170.732   1.2193  166.815   2.3825  166.855   2.3842  138.212   63.641  170.753   1.2200  147.208   37.631 23.54556 37.65074 
1 1 1    9    4   14 o  135.068   1.1808  104.403   1.8252  104.428   1.8264   84.908   50.642  135.085   1.1814  116.270   35.108 18.81454 35.12766 
1 1 1    9    4   15 o  105.609   7.0436   64.344   8.4645   0.0000   0.0000   64.344   8.4645  ?   ?   105.609   7.0436 0.000000 7.043629 
1 1 1    9    4   16 o   99.148   1.7474   56.266   1.9828   54.015   2.0749   79.933   6.7274   97.142   1.8664  118.060   4.9790 -20.91769 5.317348 
1 1 1    9    4   17 o  201.162   4.3875  232.018   10.101   0.0000   0.0000  232.018   10.101  ?   ?   201.162   4.3875 0.000000 4.387456 
1 1 1    9    4   18 o  204.126   2.2638  238.575   5.2885  239.971   6.3775  235.501   9.4622  204.695   2.7224  202.670   4.0795 2.025009 4.904435 
1 1 1    9    4   19 o  102.234   2.3354   59.850   2.7325   67.568   2.9818   19.410   6.8257  108.623   2.3986   56.889   10.880 51.73407 11.14157 
1 1 1    9    4   20 o  104.146   1.5840   62.089   1.8879   59.020   1.9421  114.872   8.0529  101.537   1.6713  141.425   4.9754 -39.88803 5.248584 
1 1 1    9    4   21 o  112.066   6.9188   72.722   8.8303 -36.9449   76.220   74.214   8.8902   74.956   35.158  113.219   6.8939 -38.26299 35.82755 
1 1 1    9    5    0 o  220.328   2.7747  277.860   6.9966  256.051   9.0732  309.851   10.989  211.480   3.7488  232.627   4.1277 -21.14670 5.575945 
1 1 1    9    5    1 o  442.023   8.9610  1121.04   45.332  1121.04   45.332   0.0000   0.0000  442.023   8.9610  ?   ?  0.000000 8.961041 
1 1 1    9    5    2 o  168.670   2.3693  162.825   4.5735  214.788   6.4377  109.873   6.4986  193.715   2.9038  138.531   4.0990 55.18401 5.023328 
1 1 1    9    5    3 o   84.431   5.8704   41.032   5.6372   41.327   5.6552  -5.1404   70.689   84.737   5.8675   87.736   38.048 -2.999275 38.49734 
1 1 1    9    5    4 o  278.811   3.7662  445.013   12.017  473.813   16.895  415.516   17.098  287.640   5.1322  269.346   5.5466 18.29376 7.556755 
1 1 1    9    5    5 o   77.657   3.6367   34.523   3.2321   30.114   3.6283   51.464   7.1128   72.390   4.4005   94.543   6.6154 -22.15324 7.945291 
1 1 1    9    5    6 o  316.142   6.5706  572.648   23.773   0.0000   0.0000  572.648   23.773  ?   ?   316.142   6.5706 0.000000 6.570577 
1 1 1    9    5    7 o  536.924   12.198  1657.06   74.956   0.0000   0.0000  1657.06   74.956  ?   ?   536.924   12.198 0.000000 12.19823 
1 1 1    9    5    8 o  777.244   12.022  3472.54  106.939  3254.88  149.877  3698.27  152.630  750.621   17.447  800.448   16.661 -49.82751 24.12450 
1 1 1    9    5    9 o  382.681   5.7090  838.904   25.003  793.462   34.815  887.310   35.932  371.960   8.1784  393.363   7.9816 -21.40329 11.42767 
1 1 1    9    5   10 f  330.863   4.7521  626.930   17.994  590.942   24.806  666.898   26.142  321.093   6.7504  341.110   6.6964 -20.01672 9.508412 
1 1 1    9    5   11 f  359.445   6.9915  740.787   28.761   0.0000   0.0000  740.787   28.761  ?   ?   359.445   6.9915 0.000000 6.991503 
1 1 1    9    5   12 f  330.496   6.2767  626.187   23.741   0.0000   0.0000  626.187   23.741  ?   ?   330.496   6.2767 0.000000 6.276697 
1 1 1    9    5   13 o  295.985   4.1757  501.794   14.145  485.841   19.274  520.412   20.823  291.114   5.7852  301.269   6.0393 -10.15460 8.363085 
1 1 1    9    5   14 o   72.314   4.3330   30.067   3.5695   28.972   4.1088   33.437   7.2071   70.912   5.0969   75.801   8.4517 -4.889099 9.869612 
1 1 1    9    5   15 o   19.594   9.0422  -3.7915   4.7292 -10.1297   5.7618   9.2945   8.2790   18.053   8.7780   41.774   14.343 -23.72127 16.81577 
1 1 1    9    5   16 o  118.386   47.631   74.546   98.938   74.546   98.938   0.0000   0.0000  118.386   47.631  ?   ?  0.000000 47.63059 
1 1 1    9    5   17 o   12.214   6.1600 -13.0936   4.0334 -16.6342   4.5683  -0.5744   8.5901   12.408   6.2920   31.029   13.360 -18.62086 14.76720 
1 1 1    9    5   18 o  164.320   1.4056  154.545   2.6433  160.756   2.9378  128.148   6.0568  167.586   1.5318  149.535   3.5392 18.05083 3.856411 
1 1 1    9    5   19 o  111.512   1.3308   71.173   1.6984   72.409   1.7749   57.768   5.8460  112.475   1.3789  100.167   5.1167 12.30752 5.299207 
1 1 1    9    5   20 o  186.991   1.5098  200.153   3.2311  200.299   3.4940  199.295   8.4901  187.053   1.6321  186.393   3.9800 0.6596680 4.301680 
1 1 1    9    6    0 o  580.294   9.0312  1932.44   59.978  1727.48   82.630  2160.68   87.197  547.775   13.181  612.824   12.433 -65.04919 18.11913 
1 1 1    9    6    1 o  316.904   6.8668  575.564   24.905   0.0000   0.0000  575.564   24.905  ?   ?   316.904   6.8668 0.000000 6.866846 
1 1 1    9    6    2 o  634.633   10.597  2312.78   76.970  2430.20  109.500  2198.09  108.215  649.488   14.731  617.527   15.312 31.96094 21.24788 
1 1 1    9    6    3 o  422.129   6.6318  1021.02   32.039  1131.72   45.741  914.400   44.891  444.177   8.9981  399.165   9.8267 45.01202 13.32402 
1 1 1    9    6    4 o  326.492   4.6276  610.362   17.291  587.405   23.920  635.490   25.025  320.193   6.5275  333.038   6.5657 -12.84506 9.258331 
1 1 1    9    6    5 o   79.503   4.2034   36.289   3.8110   36.493   4.5325   35.798   7.0401   79.672   4.9962   78.624   7.9324 1.048553 9.374662 
1 1 1    9    6    6 o   67.177   5.4990   26.019   4.1907   39.836   5.0762  -3.5519   7.4260   83.229   5.3577   26.383   11.840 56.84640 12.99610 
1 1 1    9    6    7 o  402.250   6.1481  926.958   28.303  844.687   39.233  1016.24   40.870  383.738   8.9335  420.956   8.4834 -37.21732 12.31973 
1 1 1    9    6    8 o  238.115   2.9436  324.534   8.0216  321.006   10.807  328.863   11.971  236.789   3.9878  239.658   4.3646 -2.868256 5.912013 
1 1 1    9    6    9 o  299.577   3.9152  513.820   13.423  506.739   18.459  521.767   19.555  297.434   5.4227  301.798   5.6617 -4.364471 7.839663 
1 1 1    9    6   10 o  458.362   9.6494  1206.41   50.618   0.0000   0.0000  1206.41   50.618  ?   ?   458.362   9.6494 0.000000 9.649354 
1 1 1    9    6   11 o  232.990   4.2697  310.869   11.385   0.0000   0.0000  310.869   11.385  ?   ?   232.990   4.2697 0.000000 4.269693 
1 1 1    9    6   12 o  345.073   5.1129  682.261   20.192  656.052   27.828  711.400   29.342  338.167   7.1905  352.131   7.2811 -13.96463 10.23316 
1 1 1    9    6   13 o  485.579   7.3109  1353.43   40.628  1290.80   56.856  1418.78   58.077  473.434   10.494  496.429   10.222 -22.99570 14.64954 
1 1 1    9    6   14 o  333.134   4.8569  636.089   18.517  634.403   25.723  637.903   26.677  332.437   6.7612  333.316   6.9934 -0.8789978 9.727338 
1 1 1    9    6   15 o  175.501   1.4221  176.279   2.8562  179.854   3.1279  158.337   7.0076  177.269   1.5418  166.251   3.6830 11.01860 3.992723 
1 1 1    9    6   16 o  168.665   1.0001  162.803   1.9305  163.499   1.9985  153.091   7.4664  169.025   1.0331  163.439   3.9917 5.585907 4.123238 
1 1 1    9    6   17 o  133.150   1.8360  101.489   2.7977  101.489   2.7977   0.0000   0.0000  133.150   1.8360  ?   ?  0.000000 1.835960 
1 1 1    9    6   18 o  151.702   1.3062  131.717   2.2677  135.954   2.4385  104.605   6.1681  154.120   1.3825  135.069   3.9902 19.05185 4.222944 
1 1 1    9    6   19 o  153.873   1.2101  135.514   2.1310  137.691   2.2805  120.520   5.9854  155.102   1.2847  144.991   3.6071 10.11133 3.829042 
1 1 1    9    6   20 o  199.768   2.1234  228.528   4.8546  253.271   5.8834  175.747   8.5932  210.279   2.4448  174.986   4.2909 35.29279 4.938527 
1 1 1    9    7    0 o  358.123   5.3530  734.633   21.940  842.565   31.505  633.009   30.571  383.375   7.1806  332.221   8.0404 51.15411 10.78008 
1 1 1    9    7    1 o  311.673   4.6289  556.256   16.511  592.333   23.470  520.901   23.233  321.520   6.3782  301.488   6.7335 20.03244 9.274778 
1 1 1    9    7    2 o  335.867   4.7860  645.975   18.397  749.984   26.802  553.320   25.297  361.790   6.4731  310.713   7.1139 51.07690 9.618092 
1 1 1    9    7    3 o  254.459   3.0834  370.620   8.9795  413.762   12.448  323.817   12.966  268.833   4.0459  237.802   4.7641 31.03096 6.250271 
1 1 1    9    7    4 o  341.318   7.5590  667.775   29.527   0.0000   0.0000  667.775   29.527  ?   ?   341.318   7.5590 0.000000 7.558987 
1 1 1    9    7    5 o  264.991   5.1417  402.138   15.593   0.0000   0.0000  402.138   15.593  ?   ?   264.991   5.1417 0.000000 5.141724 
1 1 1    9    7    6 o  286.272   3.8019  469.157   12.456  412.548   16.606  541.985   18.835  268.386   5.4063  307.624   5.3499 -39.23822 7.605834 
1 1 1    9    7    7 o  183.909   1.8428  193.563   3.8786  179.334   4.4461  238.873   7.9338  177.017   2.1946  204.277   3.3936 -27.26089 4.041428 
1 1 1    9    7    8 o   84.639   3.1302   41.007   3.0321   40.076   3.4380   44.264   6.4325   83.669   3.5904   87.653   6.4578 -3.984161 7.388773 
1 1 1    9    7    9 o  246.971   4.1910  349.250   11.846   0.0000   0.0000  349.250   11.846  ?   ?   246.971   4.1910 0.000000 4.191034 
1 1 1    9    7   10 o  237.980   4.4556  324.337   12.135   0.0000   0.0000  324.337   12.135  ?   ?   237.980   4.4556 0.000000 4.455584 
1 1 1    9    7   11 o  188.562   2.0265  203.497   4.3733  217.922   5.2501  170.797   7.9044  195.124   2.3510  172.702   3.9992 22.42281 4.639060 
1 1 1    9    7   12 o  211.344   2.3596  255.667   5.7072  255.975   6.9907  255.054   9.8829  211.455   2.8887  211.027   4.0921 0.4278564 5.008996 
1 1 1    9    7   13 o  178.559   1.8898  182.486   3.8619  192.698   4.5402  155.762   7.3446  183.481   2.1622  164.907   3.8916 18.57326 4.451903 
1 1 1    9    7   14 o  377.926   8.4851  821.727   36.700   0.0000   0.0000  821.727   36.700  ?   ?   377.926   8.4851 0.000000 8.485092 
1 1 1    9    7   15 o  148.024   1.0341  125.394   1.7519  127.881   1.8234   95.537   6.3167  149.485   1.0658  129.107   4.2751 20.37799 4.405947 
1 1 1    9    7   16 o   98.846   1.3967   55.920   1.5800   55.103   1.6075   79.199   8.5790   98.120   1.4315  117.222   6.4193 -19.10167 6.576936 
1 1 1    9    7   17 o  216.369   2.5723  268.101   6.3696  291.381   8.2271  233.268   10.064  225.520   3.1876  201.675   4.3602 23.84438 5.401134 
1 1 1    9    7   18 o   60.556   8.4233   21.578   5.6796   21.578   5.6796   0.0000   0.0000   60.556   8.4233  ?   ?  0.000000 8.423312 
1 1 1    9    7   19 o   99.444   3.2966   56.682   3.7519   61.518   4.3077   41.485   7.6358  103.581   3.6339   84.366   8.0043 19.21474 8.790516 
1 1 1    9    7   20 o  146.247   4.6199  122.850   7.7326   46.519   81.526  123.543   7.7676   96.790   41.402  146.658   4.6279 -49.86881 41.65988 
1 1 1    9    8    0 o  176.388   3.6173  178.119   7.3022  192.993   99.863  178.039   7.3218  173.560   48.434  176.348   3.6279 -2.787704 48.56972 
1 1 1    9    8    1 o  256.032   3.4761  375.263   10.185  414.224   14.486  337.173   14.324  268.949   4.7065  242.631   5.1583 26.31833 6.982793 
1 1 1    9    8    2 o  175.468   2.1658  176.211   4.3493  215.018   5.5385  113.783   7.0246  193.825   2.4968  140.968   4.3542 52.85690 5.019244 
1 1 1    9    8    3 o  336.957   6.8351  650.664   26.358   0.0000   0.0000  650.664   26.358  ?   ?   336.957   6.8351 0.000000 6.835105 
1 1 1    9    8    4 o  240.070   2.7311  329.872   7.5036  344.537   9.9342  310.392   11.450  245.329   3.5382  232.834   4.2969 12.49518 5.566198 
1 1 1    9    8    5 o  320.954   4.3809  589.815   16.092  610.951   22.490  567.646   23.034  326.567   6.0176  314.757   6.3942 11.80951 8.780536 
1 1 1    9    8    6 o  121.551   2.6879   84.564   3.7391   88.233   4.5584   77.018   6.5372  124.153   3.2082  115.969   4.9255 8.184380 5.878186 
1 1 1    9    8    7 o  619.747   13.474  2211.24   95.565   0.0000   0.0000  2211.24   95.565  ?   ?   619.747   13.474 0.000000 13.47367 
1 1 1    9    8    8 o   99.424   2.9088   56.582   3.3098   51.913   3.7420   73.363   7.0938   95.228   3.4336  113.167   5.4772 -17.93955 6.464472 
1 1 1    9    8    9 o   16.220   7.8576  -7.5477   4.5046 -24.6646   5.5547   25.334   7.6988  ?   ?    65.566   10.623 0.000000 10.62343 
1 1 1    9    8   10 o  199.571   2.5784  227.977   5.8891  257.317   8.0413  194.036   8.6487  212.005   3.3142  184.076   4.1054 27.92905 5.276246 
1 1 1    9    8   11 f  196.695   2.1510  221.439   4.8421  223.249   5.8473  217.490   8.6374  197.486   2.5871  194.882   3.8727 2.604614 4.657367 
1 1 1    9    8   12 f  115.010   2.1313   75.711   2.8053   72.496   3.0731   91.776   6.8700  112.538   2.3861  126.559   4.7432 -14.02035 5.309515 
1 1 1    9    8   13 o  222.675   2.7279  283.880   6.9517  284.802   8.7935  282.343   11.352  223.001   3.4455  221.974   4.4685 1.027298 5.642572 
1 1 1    9    8   14 o  280.039   5.7117  449.958   18.306   0.0000   0.0000  449.958   18.306  ?   ?   280.039   5.7117 0.000000 5.711747 
1 1 1    9    8   15 o   85.230   2.8807   41.601   2.8099   41.998   2.9884   38.572   8.2537   85.632   3.0494   81.295   9.0234 4.336266 9.524752 
1 1 1    9    8   16 o  108.866   1.6404   67.840   2.0438   66.372   2.1258   85.788   7.4327  107.680   1.7250  122.249   5.3126 -14.56882 5.585603 
1 1 1    9    8   17 o   68.822   9.3853   27.894   7.1994   54.000   84.431   27.703   7.2257  104.251   43.208   68.567   9.4599 35.68356 44.23124 
1 1 1    9    8   18 o   70.349   8.3713   28.995   6.6075  134.615   92.700   28.456   6.6244  131.537   47.727   69.661   8.4845 61.87608 48.47551 
1 1 1    9    8   19 o  123.490   2.6008   87.360   3.6757   87.360   3.6757   0.0000   0.0000  123.490   2.6008  ?   ?  0.000000 2.600812 
1 1 1    9    8   20 o   25.501   10.575   1.0548   5.0623   0.4731   5.0943   46.847   45.199   24.845   10.477   86.755   32.967 -61.91005 34.59189 
1 1 1    9    9    0 o  121.782   2.9667   84.894   4.1347  100.752   5.3415   61.187   6.5310  132.660   3.5182  103.196   5.5503 29.46436 6.571445 
1 1 1    9    9    1 o  331.059   6.1485  628.013   23.296  442.903  158.984  632.074   23.550  260.541   55.043  332.124   6.1957 -71.58368 55.39093 
1 1 1    9    9    2 o  224.775   4.1257  289.279   10.613   33.801  128.911  291.022   10.649  125.538   52.807  225.451   4.1273 -99.91294 52.96766 
1 1 1    9    9    3 o  329.851   4.6195  623.038   17.439  602.354   24.043  646.000   25.332  324.217   6.4796  335.749   6.5926 -11.53247 9.243733 
1 1 1    9    9    4 o  101.303   3.0752   58.742   3.5652   63.174   4.2625   48.419   6.5051  105.049   3.5454   91.716   6.2344 13.33363 7.172024 
1 1 1    9    9    5 o  354.966   4.8864  721.593   19.851  688.372   27.452  758.001   28.739  346.558   6.9214  363.664   6.9050 -17.10648 9.776794 
1 1 1    9    9    6 o  149.158   1.6892  127.322   2.8835  126.879   3.0712  130.614   8.3755  148.897   1.8023  151.020   4.8460 -2.122330 5.170282 
1 1 1    9    9    7 o  318.855   6.5884  582.705   24.042   0.0000   0.0000  582.705   24.042  ?   ?   318.855   6.5884 0.000000 6.588429 
1 1 1    9    9    8 o   57.160   6.7895   18.994   4.3546   10.732   5.1701   39.163   8.0783   42.391   10.666   82.145   8.7266 -39.75341 13.78080 
1 1 1    9    9    9 o   64.255   4.9403   23.791   3.6051   24.139   4.0280   22.387   8.0825   64.674   5.4941   61.319   11.947 3.355019 13.14964 
1 1 1    9    9   10 o  205.798   2.3912  242.422   5.6318  244.995   6.9677  237.574   9.5646  206.872   2.9430  203.673   4.1033 3.198380 5.049618 
1 1 1    9    9   11 o  238.532   3.0949  325.761   8.4488  336.862   11.183  310.999   12.896  242.516   4.0292  232.973   4.8367 9.543091 6.295107 
1 1 1    9    9   12 o  127.981   2.0981   93.754   3.0730   89.638   3.4256  110.719   6.9547  125.135   2.3920  139.012   4.3715 -13.87692 4.983080 
1 1 1    9    9   13 o  117.238   2.3584   78.685   3.1643   74.798   3.6500   90.443   6.3482  114.295   2.7904  125.624   4.4155 -11.32855 5.223328 
1 1 1    9    9   14 o  196.632   4.1305  221.591   9.2950   0.0000   0.0000  221.591   9.2950  ?   ?   196.632   4.1305 0.000000 4.130472 
1 1 1    9    9   15 o  202.700   3.8894  235.489   9.0226  247.653  101.177  235.392   9.0587  183.643   47.709  202.656   3.9058 -19.01364 47.86866 
1 1 1    9    9   16 o  102.377   2.5674   60.023   3.0081   71.289   3.2894   2.4934   7.4333  111.572   2.5761   31.948   12.984 79.62375 13.23703 
1 1 1    9    9   17 o  212.445   2.8388  258.546   6.9021  259.134   6.9349  196.868   71.039  212.685   2.8491  167.331   37.967 45.35413 38.07349 
1 1 1    9    9   18 o  121.064   2.6061   83.957   3.6108   86.765   4.0284   72.486   8.1431  123.059   2.8604  112.016   6.3784 11.04209 6.990414 
1 1 1    9    9   19 o  171.668   1.8936  168.743   3.7203  178.085   4.0884  123.758   8.9714  176.348   2.0258  146.687   5.3441 29.66080 5.715118 
1 1 1    9   10    0 o  129.967   1.9913   96.674   2.9619   96.691   2.9645   86.743   71.281  129.979   1.9928  122.257   42.079 7.721703 42.12658 
1 1 1    9   10    1 o   96.840   3.3836   53.687   3.7500   53.607   3.7553   82.067   70.726   96.768   3.3909  120.239   41.885 -23.47132 42.02200 
1 1 1    9   10    2 o  362.926   4.7170  754.347   19.592  770.492   27.600  737.948   27.817  366.642   6.5776  358.798   6.7743 7.844727 9.442182 
1 1 1    9   10    3 o  491.050   10.806  1385.80   60.727  1442.64  284.962  1383.09   62.154  475.637   53.264  490.518   11.072 -14.88074 54.40247 
1 1 1    9   10    4 o  362.385   7.7709  753.151   32.228  832.783  194.464  750.902   32.680  364.042   47.834  361.831   7.8919 2.210388 48.48021 
1 1 1    9   10    5 o  190.849   3.9132  208.545   8.5471  179.742  134.397  208.662   8.5644  169.246   57.795  190.902   3.9200 -21.65619 57.92736 
1 1 1    9   10    6 o  160.934   4.1297  148.306   7.6062 -76.7943  122.739  149.174   7.6209   99.422   45.946  161.405   4.1256 -61.98274 46.13057 
1 1 1    9   10    7 o  113.877   49.075   11.444  116.132   11.444  116.132   0.0000   0.0000  113.877   49.075  ?   ?  0.000000 49.07521 
1 1 1    9   10    8 o  348.500   7.7165  696.879   30.777  864.299  193.398  692.529   31.174  368.451   46.930  347.396   7.8410 21.05569 47.58024 
1 1 1    9   10    9 o  346.737   7.5093  689.937   29.799  783.131  175.358  687.166   30.239  350.639   44.717  346.023   7.6358 4.615234 45.36386 
1 1 1    9   10   10 o  131.253   5.0382   98.723   7.5680   46.901  103.215   99.003   7.5884  116.010   47.902  131.439   5.0446 -15.42841 48.16685 
1 1 1    9   10   11 o  137.929   2.2035  108.897   3.4783  105.843   3.9480  119.490   7.3528  135.974   2.5370  144.410   4.4490 -8.436722 5.121498 
1 1 1    9   10   12 o  106.633   2.4150   65.095   2.9472   65.829   3.2095   61.147   7.4426  107.229   2.6154  103.020   6.3434 4.208321 6.861399 
1 1 1    9   10   13 o  305.968   5.5458  537.160   19.420  538.469   19.706  493.027  114.401  306.330   5.6209  275.529   37.233 30.80020 37.65512 
1 1 1    9   10   14 o   93.236   3.4051   49.802   3.6334   49.946   3.6424   20.624   51.907   93.370   3.4086   81.639   33.861 11.73158 34.03184 
1 1 1    9   10   15 f  133.217   1.1607  101.567   1.7696  101.480   1.8393  102.661   6.4900  133.158   1.2070  133.802   4.2382 -0.6436310 4.406745 
1 1 1    9   10   16 o   76.431   4.5305   33.635   3.9452   22.396   4.7950   57.189   6.9414   61.993   6.8742   99.538   6.1231 -37.54501 9.205789 
1 1 1    9   10   17 o  142.186   1.8510  115.745   3.0120  117.588   3.3089  106.835   7.2758  143.306   2.0175  136.417   4.6603 6.889160 5.078248 
1 1 1    9   10   18 o  176.188   1.9402  177.746   3.9122  184.015   4.3473  151.048   8.9714  179.257   2.1191  162.146   4.8346 17.11044 5.278585 
1 1 1    9   10   19 f   45.726   8.6938   12.531   4.3833  -0.0600   5.0096   53.654   9.0533   23.999   10.264   95.825   8.3383 -71.82617 13.22435 
1 1 1    9   11    0 o   63.748   7.1855   23.606   5.1509   27.159   6.3007   16.446   8.9437   68.294   8.2269   52.533   14.432 15.76060 16.61240 
1 1 1    9   11    1 o   61.299   6.7080   21.801   4.6291   23.842   5.4973   16.827   8.5825   64.011   7.6559   53.041   13.951 10.97004 15.91408 
1 1 1    9   11    2 o  249.086   3.5711  355.229   10.180  357.278   10.253  212.221   85.643  249.803   3.5863  182.497   41.891 67.30582 42.04443 
1 1 1    9   11    3 o  409.045   8.8256  960.635   41.316  956.716   42.204  1050.82  202.454  408.177   9.0345  410.244   43.798 -2.066589 44.71973 
1 1 1    9   11    4 o  113.900   2.2012   74.251   2.8693   74.133   2.8715  152.615   73.799  113.809   2.2046  154.995   40.979 -41.18620 41.03872 
1 1 1    9   11    5 o  163.892   2.2804  153.738   4.2772  153.691   4.2844  167.832   74.020  163.867   2.2846  162.575   40.046 1.291183 40.11066 
1 1 1    9   11    6 o  153.351   2.0368  134.594   3.5747  134.623   3.5790  122.657   72.686  153.368   2.0391  139.471   42.049 13.89622 42.09797 
1 1 1    9   11    7 o  179.925   2.2298  185.292   4.5915  185.749   4.6018   83.602   68.657  180.147   2.2321  119.513   41.288 60.63334 41.34841 
1 1 1    9   11    8 o  207.054   3.0066  245.441   7.1245  245.386   7.1502  253.151   84.029  207.030   3.0178  199.998   38.103 7.032089 38.22257 
1 1 1    9   11    9 o   57.855   6.1820   19.415   4.0299   19.379   4.0424   25.122   51.250   57.798   6.2086   85.228   34.284 -27.43005 34.84169 
1 1 1    9   11   10 o  113.059   3.5507   73.206   4.5943   73.230   4.6071   68.800   61.665  113.077   3.5600  109.158   39.013 3.919762 39.17480 
1 1 1    9   11   11 o  116.656   2.6790   77.915   3.5767   75.193   4.0683   87.179   7.5056  114.589   3.1022  123.296   5.3191 -8.706909 6.157623 
1 1 1    9   11   12 o   99.462   2.6727   56.644   3.0423   58.389   3.4543   50.610   6.4230  100.974   2.9892   93.703   6.0213 7.270813 6.722413 
1 1 1    9   11   13 o  175.855   1.9142  177.027   3.8525  194.292   4.4627  126.530   7.6323  184.223   2.1167  148.550   4.4893 35.67339 4.963329 
1 1 1    9   11   14 o  162.017   1.1588  150.229   2.1487  146.954   2.2312  192.076   7.9751  160.240   1.2167  183.059   3.8067 -22.81973 3.996380 
1 1 1    9   11   15 o   94.465   3.6791   51.152   3.9775   71.775   5.1043   19.270   6.3465  111.882   3.9864   56.835   10.129 55.04679 10.88482 
1 1 1    9   11   16 o   32.279   10.806   5.7222   4.6976   17.130   5.8926 -14.1687   7.7812   53.495   9.9924   20.659   10.080 32.83521 14.19342 
1 1 1    9   11   17 o   54.737   8.5154   17.745   5.1609   28.674   6.5889   0.3961   8.3017   69.897   8.4053   31.223   13.280 38.67373 15.71642 
1 1 1    9   11   18 o   15.761   7.8361 -13.5835   5.5096  -8.1939   6.7820 -24.0443   9.4485   21.464   10.194   20.317   10.127 1.147070 14.36917 
1 1 1    9   12    0 o   59.553   7.0194   20.630   4.6922   36.422   5.5549 -18.7031   8.7667   79.460   6.1565   20.959   10.322 58.50048 12.01846 
1 1 1    9   12    1 o  243.720   3.1017  340.072   8.6516  317.166   10.989  377.410   14.031  235.326   4.0804  256.663   4.7766 -21.33705 6.282193 
1 1 1    9   12    2 o  200.732   2.3523  230.634   5.4039  225.836   6.6579  239.896   9.2507  198.618   2.9290  204.671   3.9493 -6.052856 4.916941 
1 1 1    9   12    3 o  246.569   3.2733  348.080   9.2369  347.257   12.133  349.214   14.246  246.229   4.3055  246.879   5.0422 -0.6498718 6.630273 
1 1 1    9   12    4 o  132.262   2.2708  100.126   3.4373  102.287   3.8260   91.085   7.8270  133.677   2.5008  126.071   5.4248 7.605957 5.973472 
1 1 1    9   12    5 o  184.649   3.5175  195.228   7.4333   0.0000   0.0000  195.228   7.4333  ?   ?   184.649   3.5175 0.000000 3.517501 
1 1 1    9   12    6 o   92.424   3.3516   48.910   3.5451   42.476   4.0103   71.920   7.5833   86.117   4.0690  111.843   5.9459 -25.72591 7.204909 
1 1 1    9   12    7 o  162.902   1.6475  151.876   3.0716  149.037   3.3161  169.021   8.1498  161.370   1.7956  171.778   4.1456 -10.40805 4.517733 
1 1 1    9   12    8 o  104.485   2.6472   62.498   3.1655   62.965   3.5496   60.684   6.9964  104.868   2.9576  102.689   5.9791 2.179672 6.670649 
1 1 1    9   12    9 o  205.762   2.8454  242.409   6.7005  242.512   6.7241  227.760   80.030  205.805   2.8548  187.149   38.645 18.65630 38.75063 
1 1 1    9   12   10 o   60.272   6.8806   21.134   4.6611   18.121   5.5642   28.223   8.5344   55.382   9.0947   69.032   11.185 -13.65005 14.41608 
1 1 1    9   12   11 o  221.901   4.5401  282.283   11.530   0.0000   0.0000  282.283   11.530  ?   ?   221.901   4.5401 0.000000 4.540060 
1 1 1    9   12   12 o   69.536   4.2299   27.820   3.3502   18.063   3.8119   60.936   7.0225   55.754   6.0722  102.835   5.9929 -47.08082 8.531561 
1 1 1    9   12   13 o  128.804   1.2473   94.952   1.8386   94.778   1.8987   97.573   7.3665  128.685   1.2892  130.401   4.9361 -1.715546 5.101710 
1 1 1    9   12   14 o   90.823   3.4007   47.271   3.5347   41.584   3.9905   67.990   7.6166   85.156   4.0946  108.568   6.1553 -23.41193 7.392814 
1 1 1    9   12   15 o  180.462   2.2817  186.494   4.7124  209.793   5.7568  139.173   8.2041  191.380   2.6284  155.718   4.6036 35.66287 5.301082 
1 1 1    9   12   16 o  181.953   2.1878  189.593   4.5559  205.792   5.4264  150.901   8.3864  189.544   2.5015  162.124   4.5199 27.42090 5.165982 
1 1 1    9   12   17 o   59.049   6.7403   20.374   4.4734   19.261   5.2238   23.436   8.6626   57.096   8.2322   62.038   12.630 -4.941761 15.07622 
1 1 1    9   13    0 o  189.084   2.0884  204.643   4.5193  206.439   5.1751  198.872   9.2759  189.904   2.3812  186.311   4.3503 3.592239 4.959329 
1 1 1    9   13    1 o  128.000   1.8988   93.775   2.7815   99.325   2.9718   54.560   7.8993  131.732   1.9712   97.233   7.1488 34.49991 7.415593 
1 1 1    9   13    2 o  214.663   2.6434  263.795   6.4942  263.427   8.0765  264.466   10.924  214.489   3.2902  214.854   4.4424 -0.3648529 5.528161 
1 1 1    9   13    3 o  138.326   2.3155  109.525   3.6656  109.314   4.0872  110.392   8.2876  138.187   2.5844  138.781   5.2180 -0.5944061 5.822895 
1 1 1    9   13    4 o  186.527   4.1449  199.299   8.8481   0.0000   0.0000  199.299   8.8481  ?   ?   186.527   4.1449 0.000000 4.144861 
1 1 1    9   13    5 o  184.365   2.2058  194.562   4.6541  196.035   5.5763  191.181   8.4493  185.049   2.6330  182.690   4.0412 2.359116 4.823267 
1 1 1    9   13    6 o  142.896   1.5090  116.863   2.4678  114.272   2.6313  135.782   7.1102  141.302   1.6272  153.958   4.0354 -12.65663 4.351061 
1 1 1    9   13    7 o  140.441   1.7250  112.888   2.7725  111.080   2.9587  125.910   7.9405  139.310   1.8558  148.221   4.6810 -8.911270 5.035479 
1 1 1    9   13    8 o  114.482   2.3819   75.030   3.1208   85.239   3.5295   38.453   6.6807  122.020   2.5275   81.494   7.2384 40.52550 7.666968 
1 1 1    9   13    9 o  146.567   1.9255  122.964   3.2298  123.874   3.6195  119.408   7.1555  147.103   2.1500  144.341   4.3316 2.761688 4.835815 
1 1 1    9   13   10 o  113.340   3.2071   73.577   4.1600   73.631   4.1695   61.767   61.847  113.381   3.2132  103.937   38.763 9.443413 38.89611 
1 1 1    9   13   11 f   70.083   5.0898   28.329   4.0546   23.454   4.6569   43.599   8.2428   63.557   6.4935   86.570   8.4265 -23.01352 10.63821 
1 1 1    9   13   12 o  117.838   2.0924   79.498   2.8218   74.920   3.0588  105.651   7.3102  114.387   2.3366  135.706   4.7069 -21.31911 5.254911 
1 1 1    9   13   13 o  215.090   2.5471  264.953   6.2700  251.363   7.7588  290.533   10.645  209.448   3.2368  225.082   4.1323 -15.63374 5.249078 
1 1 1    9   13   14 o   80.017   4.5636   36.865   4.1618   35.805   4.9106   39.567   7.8408   78.745   5.4832   82.320   8.4420 -3.574883 10.06643 
1 1 1    9   13   15 o  147.796   2.3194  125.103   3.9232  115.088   4.4365  161.023   8.4024  141.733   2.7351  167.492   4.3834 -25.75906 5.166734 
1 1 1    9   13   16 o  104.720   3.7704   62.914   4.5187   51.406   5.5738   84.979   7.7180   94.411   5.1784  121.523   5.5494 -27.11208 7.590230 
1 1 1    9   13   17 o   86.553   38.950   18.298   80.969   18.298   80.969   0.0000   0.0000   86.553   38.950  ?   ?  0.000000 38.94963 
1 1 1    9   14    0 o  468.901   7.2673  1263.02   38.999  1153.26   54.105  1381.71   56.263  447.101   10.574  489.580   10.042 -42.47906 14.58221 
1 1 1    9   14    1 o   84.216   3.9558   40.630   3.8126   50.107   4.2021  -3.5096   9.0683   93.525   3.9259   29.640   13.208 63.88479 13.77956 
1 1 1    9   14    2 o  118.113   2.7945   79.873   3.7775   77.037   4.2682   90.124   8.1143  115.987   3.2155  125.356   5.6560 -9.369308 6.506122 
1 1 1    9   14    3 o  200.616   4.2868  230.603   9.8423   0.0000   0.0000  230.603   9.8423  ?   ?   200.616   4.2868 0.000000 4.286800 
1 1 1    9   14    4 f   93.126   4.0570   49.685   4.3239   54.552   5.0499   36.314   8.3701   97.567   4.5226   78.854   9.4640 18.71293 10.48904 
1 1 1    9   14    5 f  247.065   3.5166  349.615   9.9432  349.951   13.364  349.199   14.882  247.091   4.7258  246.776   5.2695 0.3155823 7.078161 
1 1 1    9   14    6 o  207.447   2.5787  246.383   6.1221  240.264   7.4172  259.463   10.844  204.828   3.1641  212.773   4.4533 -7.944916 5.462907 
1 1 1    9   14    7 o  257.155   3.2951  378.749   9.6976  387.181   12.784  367.322   14.883  259.919   4.2976  253.082   5.1385 6.837051 6.698790 
1 1 1    9   14    8 o   69.466   5.9425   27.902   4.6789   49.612   5.6133 -21.5204   8.4692   92.845   5.3048   19.368   9.6434 73.47746 11.00613 
1 1 1    9   14    9 o  110.532   2.8733   69.967   3.6347   68.499   4.1416   74.885   7.5823  109.352   3.3094  114.060   5.8280 -4.707924 6.702078 
1 1 1    9   14   10 o   91.480   4.0410   47.971   4.2307   30.498   4.6705  127.865   9.9870   72.662   5.6610  149.210   5.8484 -76.54792 8.139464 
1 1 1    9   14   11 f   98.363   2.6541   55.410   2.9878   55.332   2.9910   91.795   64.619   98.293   2.6588  116.530   40.067 -18.23663 40.15541 
1 1 1    9   14   12 o   73.918   4.3639   31.451   3.6753   43.633   4.1712 -10.8377   7.7717   87.224   4.1786   22.248   10.661 64.97569 11.45038 
1 1 1    9   14   13 o  123.222   2.5264   86.965   3.5627   86.984   4.1149   86.905   7.1203  123.217   2.9180  123.012   5.0577 0.2055588 5.839134 
1 1 1    9   14   14 o  121.921   5.7161   85.505   7.9759   45.711   94.409   85.791   8.0045  101.158   43.919  122.123   5.7271 -20.96511 44.29096 
1 1 1    9   14   15 o   47.722   15.831   13.124   10.087   43.230   82.710   12.670   10.163   95.670   41.322   47.194   15.894 48.47604 44.27323 
1 1 1    9   14   16 o   87.578   39.637   16.699   85.257   16.699   85.257   0.0000   0.0000   87.578   39.637  ?   ?  0.000000 39.63701 
1 1 1    9   15    0 o   89.821   4.3401   46.238   4.4614   36.906   5.2190   71.561   8.5977   79.996   5.7387  111.414   6.7750 -31.41811 8.878830 
1 1 1    9   15    1 o  104.375   4.5439   62.444   5.4278   52.781   6.6018   82.602   9.5351   95.707   6.0586  119.706   6.9904 -23.99915 9.250507 
1 1 1    9   15    2 o  108.974   3.9098   68.039   4.8761   75.271   5.7117   48.602   9.3637  114.602   4.3548   91.414   9.0700 23.18887 10.06131 
1 1 1    9   15    3 o  191.364   4.1836  209.851   9.1624   0.0000   0.0000  209.851   9.1624  ?   ?   191.364   4.1836 0.000000 4.183596 
1 1 1    9   15    4 o  182.984   2.5088  191.701   5.2538  208.525   6.5084  160.230   8.9015  190.824   2.9802  167.184   4.6523 23.64053 5.525000 
1 1 1    9   15    5 o   65.323   6.2964   24.726   4.6488   22.383   5.3707   31.730   9.2838   61.905   7.7506   73.200   11.458 -11.29533 13.83298 
1 1 1    9   15    6 o  134.338   2.4201  103.323   3.7207  104.761   4.1581   97.548   8.3347  135.261   2.6861  130.378   5.5858 4.882401 6.198080 
1 1 1    9   15    7 o   86.458   4.7762   42.999   4.7076   30.183   5.6926   70.726   8.3731   72.123   6.9841  110.742   6.6371 -38.61909 9.634771 
1 1 1    9   15    8 o  125.314   3.2102   89.957   4.6039   85.615   5.7049   98.066   7.7961  122.213   4.0788  130.727   5.2109 -8.513916 6.617417 
1 1 1    9   15    9 o  176.708   2.0535  178.765   4.1528  180.904   4.9409  173.617   7.6644  177.745   2.4289  174.042   3.8480 3.703369 4.550418 
1 1 1    9   15   10 o  148.462   1.7947  126.174   3.0493  127.983   3.3371  117.022   7.5057  149.518   1.9502  142.823   4.5919 6.695160 4.988890 
1 1 1    9   15   11 o   81.138   9.4148   38.605   8.5800   2.6881   86.237   38.964   8.6227   90.357   40.465   81.519   9.4156 8.837730 41.54554 
1 1 1    9   15   12 o  148.876   51.696  186.892  107.701  186.892  107.701   0.0000   0.0000  148.876   51.696  ?   ?  0.000000 51.69629 
1 1 1    9   15   13 o   24.248   11.739 -15.9901   10.014   21.335   97.390 -16.3889   10.067   95.882   42.966   24.180   11.721 71.70243 44.53598 
1 1 1    9   16    0 o   77.471   6.2439   34.686   5.4889   33.914   6.5717   36.467   9.9817   76.411   7.6164   78.575   11.436 -2.163467 13.73976 
1 1 1    9   16    1 o  113.818   3.6811   74.220   4.7949   90.413   5.8576   41.331   8.3479  125.605   4.0749   84.246   8.7876 41.35885 9.686390 
1 1 1    9   16    2 f  122.151   3.3530   85.469   4.6873   90.369   5.6295   74.394   8.4635  125.580   3.9170  113.614   6.5367 11.96682 7.620450 
1 1 1    9   16    3 o  105.440   3.1617   63.677   3.8153   64.208   4.4546   62.217   7.3914  105.861   3.6768  103.899   6.2451 1.962524 7.247102 
1 1 1    9   16    4 o  190.165   2.4485  207.051   5.3287  219.359   6.4953  181.714   9.3191  195.713   2.8999  178.023   4.5740 17.68991 5.415828 
1 1 1    9   16    5 o  150.093   2.5180  128.991   4.3252  142.871   5.2974  101.233   7.4913  157.944   2.9306  132.848   4.9273 25.09612 5.732934 
1 1 1    9   16    6 o  133.475   5.5396  102.270   8.4620   3.0450   97.899  103.017   8.4938   97.453   43.416  133.962   5.5402 -36.50874 43.76757 
1 1 1    9   16    7 f  146.451   4.4001  122.990   7.3748   76.729   98.147  123.253   7.3957  116.587   47.252  146.607   4.4078 -30.01938 47.45729 
1 1 1    9   16    8 o   40.887   14.744   8.3208   8.8264 -55.9585   92.185   8.9155   8.8671   82.056   38.545   41.688   14.805 40.36815 41.29023 
1 1 1    9   16    9 o  ?   ?  -37.5434   9.6344 -14.5041   97.937 -37.7685   9.6813   91.710   41.886  ?   ?  0.000000 41.88574 
1 1 1    9   16   10 o   92.250   41.871  -3.7232   95.955  -3.7232   95.955   0.0000   0.0000   92.250   41.871  ?   ?  0.000000 41.87113 
1 1 1    9   17    0 o  155.725   5.6559  139.206   10.080   31.036  141.089  139.761   10.106  117.565   52.263  156.034   5.6591 -38.46984 52.56884 
1 1 1    9   17    1 o   99.080   8.5655   56.996   9.6171   8.8729  132.062   57.253   9.6427  110.795   49.812   99.304   8.5685 11.49095 50.54330 
1 1 1    9   17    2 o   24.859   12.220 -24.7090   12.106   0.0000   0.0000 -24.7090   12.106  ?   ?    24.859   12.220 0.000000 12.22042 
1 1 1    9   17    3 o  165.647   5.2359  157.455   9.9259  206.536  113.915  157.080   9.9638  163.851   53.144  165.447   5.2622 -1.596054 53.40410 
1 1 1    9   17    4 f  127.917   5.9151   93.979   8.6594   32.021  109.002   94.373   8.6869  107.775   46.988  128.184   5.9215 -20.40907 47.35966 
1 1 1    9   17    5 f  125.000   49.994   98.981  108.296   98.981  108.296   0.0000   0.0000  125.000   49.994  ?   ?  0.000000 49.99412 
1 1 1   10   -8    0 o   42.754   14.623   10.990   8.6042   26.461   14.463   2.5157   10.704   62.304   18.751   35.789   15.144 26.51508 24.10265 
1 1 1   10   -8    1 o   81.869   37.509   51.785   79.368   51.785   79.368   0.0000   0.0000   81.869   37.509  ?   ?  0.000000 37.50908 
1 1 1   10   -8    2 o  101.567   5.8599   59.941   6.7825  -3.8467   12.793   84.884   7.9994   34.536   15.517  121.079   5.7728 -86.54347 16.55624 
1 1 1   10   -8    3 o  162.189   4.1380  151.355   7.6809   0.0000   0.0000  151.355   7.6809  ?   ?   162.189   4.1380 0.000000 4.137997 
1 1 1   10   -8    4 o   87.361   6.4578   44.438   6.4108   21.768   10.368   58.470   8.1570   58.621   15.294  100.087   7.1687 -41.46571 16.89042 
1 1 1   10   -8    5 o   82.969   6.9233   40.167   6.5139   16.767   9.3618   62.129   9.0693   51.888   14.949  103.089   7.7437 -51.20064 16.83599 
1 1 1   10   -8    6 o  176.213   3.5952  178.260   7.2504  174.546   9.6925  182.979   10.925  174.133   4.8636  178.177   5.3575 -4.044174 7.235877 
1 1 1   10   -8    7 o  151.261   3.7670  131.365   6.5211  109.481   7.9660  175.824   11.354  137.904   5.0474  174.622   5.6814 -36.71802 7.599610 
1 1 1   10   -8    8 o   56.101   11.263   19.137   6.9800  -5.3346   9.1893   52.514   10.732   28.184   12.856   94.217   10.111 -66.03238 16.35562 
1 1 1   10   -8    9 o  184.941   4.4004  196.538   9.3137  197.227   9.3620  130.289   91.801  185.262   4.4156  120.153   46.640 65.10875 46.84891 
1 1 1   10   -7    0 o   40.323   13.630   9.5083   7.4742   53.719   12.847 -13.1128   9.1895   93.672   12.279   23.611   11.385 70.06140 16.74520 
1 1 1   10   -7    1 o   53.527   17.416   17.910   12.231   18.036   12.290   5.0022  124.634   53.689   17.458   84.500   41.027 -30.81103 44.58710 
1 1 1   10   -7    3 o   61.888   10.921   23.219   7.4526 -17.5050   11.309   54.483   9.9087   25.715   12.455   96.113   9.1172 -70.39834 15.43568 
1 1 1   10   -7    4 o   66.139   10.119   26.200   7.4158   51.402   10.529   1.3895   10.447   93.136   10.036   35.318   14.954 57.81842 18.00945 
1 1 1   10   -7    5 o  120.863   5.1300   84.089   7.0959   87.594   9.5976   79.864   10.538  122.885   6.8517  117.053   7.9132 5.832497 10.46728 
1 1 1   10   -7    6 o   73.156   7.7941   31.355   6.4250   11.061   7.8598   72.228   11.154   43.428   13.946  111.095   8.8464 -67.66747 16.51547 
1 1 1   10   -7    7 o  152.567   3.6199  133.545   6.3206  120.674   7.6380  161.506   11.258  144.911   4.6055  167.422   5.8755 -22.51085 7.465385 
1 1 1   10   -7    8 o  187.217   3.2901  200.981   7.0493  189.994   8.7585  221.189   11.878  181.908   4.2071  196.082   5.2932 -14.17383 6.761436 
1 1 1   10   -7    9 o  187.514   3.9555  201.784   8.4885  202.585   8.5312  122.387   84.921  187.885   3.9675  122.102   45.445 65.78219 45.61772 
1 1 1   10   -7   10 o   23.293   11.314 -15.9420   9.5069   26.342   56.725 -17.1640   9.6433   82.277   34.841   23.056   11.243 59.22130 36.61042 
1 1 1   10   -7   11 o  281.628   3.8598  455.048   12.441  442.773   17.057  468.998   18.184  277.463   5.3716  285.509   5.5651 -8.045685 7.734642 
1 1 1   10   -6    0 o   29.236   12.664  -0.4165   7.8127 -25.0065   12.147   16.932   10.203   24.424   12.052   52.021   15.770 -27.59680 19.84761 
1 1 1   10   -6    1 o   62.838   15.022   24.863   10.657   25.080   10.690  -9.7048  134.902   63.115   15.018   88.801   43.014 -25.68544 45.55998 
1 1 1   10   -6    2 f  130.798   8.4558  100.017   12.590  231.613   91.663   97.486   12.710  156.503   47.228  129.061   8.6554 27.44238 48.01445 
1 1 1   10   -6    3 o  141.960   8.1788  117.427   13.232   0.0000   0.0000  117.427   13.232  ?   ?   141.960   8.1788 0.000000 8.178791 
1 1 1   10   -6    4 o  142.875   4.6990  117.346   7.6835  121.947   10.486  112.012   11.291  145.384   6.3022  139.002   7.1214 6.381439 9.509578 
1 1 1   10   -6    5 o   93.601   6.3021   50.741   6.7116   49.665   8.2660   52.823   11.498   92.281   7.9030   94.438   10.835 -2.156830 13.41064 
1 1 1   10   -6    6 o  319.244   6.8468  588.163   25.016  588.163   25.016   0.0000   0.0000  319.244   6.8468  ?   ?  0.000000 6.846830 
1 1 1   10   -6    7 o   19.101   9.3901 -14.5947   7.1492 -21.7233   9.0369  -2.6705   11.688   20.299   10.083   34.430   15.187 -14.13049 18.22903 
1 1 1   10   -6    8 f  223.420   3.1244  286.095   7.9889  279.961   10.381  295.003   12.510  220.883   4.1067  226.620   4.8234 -5.736969 6.334887 
1 1 1   10   -6    9 o  140.367   5.0052  113.195   8.0405  113.657   8.0758   60.688   86.107  140.652   5.0170  103.546   43.334 37.10577 43.62355 
1 1 1   10   -6   10 o   32.574   13.542   1.7173   8.3299   48.814   53.842   0.5624   8.4314   91.710   35.686   31.635   13.416 60.07570 38.12420 
1 1 1   10   -6   11 o  119.187   3.6446   81.454   4.9714  113.498   7.1362   51.238   6.9297  140.623   4.4342   94.105   6.4737 46.51736 7.846700 
1 1 1   10   -6   12 o  240.032   3.2767  330.231   9.0012  354.892   12.758  305.791   12.701  248.655   4.4833  230.760   4.8093 17.89470 6.574920 
1 1 1   10   -6   13 o  271.281   3.5783  421.952   11.109  393.730   15.189  454.418   16.291  261.792   5.0696  281.247   5.0613 -19.45511 7.163677 
1 1 1   10   -5    0 o   28.247   12.637  -3.0346   8.3890  -3.1369   10.724  -2.8734   13.467   32.251   14.368   36.548   16.202 -4.297146 21.65522 
1 1 1   10   -5    1 o  229.976   5.1176  304.480   13.469  304.936   13.528  252.642  144.274  230.143   5.1363  140.611   57.180 89.53261 57.41033 
1 1 1   10   -5    2 o  256.550   53.995  607.573  153.516  607.573  153.516   0.0000   0.0000  256.550   53.995  ?   ?  0.000000 53.99464 
1 1 1   10   -5    3 o  220.858   3.9483  279.961   9.9799  261.478   12.969  306.794   15.627  213.184   5.3157  230.770   5.9168 -17.58580 7.953982 
1 1 1   10   -5    4 o   27.371   12.116  -2.1937   7.5048   8.3007   10.049 -15.4270   11.285   41.891   15.625   26.728   12.817 15.16331 20.20947 
1 1 1   10   -5    5 o  127.131   4.5898   92.810   6.6779   98.753   8.9681   85.413   10.005  130.978   5.9828  121.436   7.2316 9.542267 9.385610 
1 1 1   10   -5    6 o  491.570   7.0887  1393.68   39.879  1255.64   55.016  1546.52   57.890  464.534   10.348  515.979   9.8034 -51.44565 14.25463 
1 1 1   10   -5    7 o   82.456   6.1665   39.343   5.7770   36.329   7.7624   43.085   8.6492   78.757   8.7605   85.811   8.9384 -7.053467 12.51564 
1 1 1   10   -5    8 o   96.112   4.8824   53.177   5.3528   84.272   7.6784   23.779   7.4660  121.087   5.5409   63.109   10.721 57.97770 12.06776 
1 1 1   10   -5    9 o  251.596   5.0626  363.523   14.577  362.718   14.676  422.440  125.535  251.310   5.1029  234.388   48.402 16.92235 48.66984 
1 1 1   10   -5   10 o   91.407   7.3272   48.465   7.6007   0.0000   0.0000   48.465   7.6007  ?   ?    91.407   7.3272 0.000000 7.327216 
1 1 1   10   -5   11 o  117.844   3.4706   79.597   4.6806   75.931   6.3987   83.816   6.8647  115.009   4.8614  120.824   4.9645 -5.815338 6.948316 
1 1 1   10   -5   12 o  159.897   2.6200  146.437   4.7944  129.870   6.3970  167.671   7.2422  150.510   3.7137  171.018   3.7002 -20.50806 5.242467 
1 1 1   10   -5   13 o  144.467   2.2406  119.510   3.7045  114.227   4.5804  129.502   6.2991  141.208   2.8343  150.299   3.6620 -9.090332 4.630715 
1 1 1   10   -5   14 o  160.787   1.4968  147.981   2.7543  159.291   3.1856  114.495   5.4815  166.812   1.6687  141.339   3.3888 25.47290 3.777332 
1 1 1   10   -4    0 o   87.742   7.9759   45.018   7.9217   57.901   10.219   25.621   12.539   99.304   9.0928   63.799   16.903 35.50471 19.19389 
1 1 1   10   -4    1 o  113.908   5.6473   74.712   7.3620   50.223   9.8063  106.340   11.144   92.432   9.4009  135.443   7.2155 -43.01089 11.85079 
1 1 1   10   -4    2 o  217.146   3.7790  270.507   9.3913  209.580   12.416  351.980   14.357  190.828   5.6850  247.446   5.0699 -56.61847 7.617293 
1 1 1   10   -4    3 o  237.530   5.1702  324.265   14.055  324.265   14.055   0.0000   0.0000  237.530   5.1702  ?   ?  0.000000 5.170245 
1 1 1   10   -4    4 o  165.311   3.7284  156.706   7.0538  163.239   9.4196  148.366   10.643  168.594   4.8819  160.613   5.7903 7.981323 7.573689 
1 1 1   10   -4    5 o   98.177   5.3296   55.540   5.9659   51.612   8.1739   60.018   8.7274   94.278   7.6414  101.728   7.5502 -7.449898 10.74230 
1 1 1   10   -4    6 o  286.713   3.8083  471.318   12.496  463.396   17.691  479.208   17.654  284.002   5.4428  288.829   5.3407 -4.826233 7.625444 
1 1 1   10   -4    7 o  231.750   3.2245  307.748   8.5522  359.950   12.897  266.781   11.425  250.476   4.4992  215.620   4.6300 34.85602 6.455996 
1 1 1   10   -4    8 o  332.019   5.1879  632.954   19.713  693.158   28.398  576.964   27.386  346.921   7.1525  316.391   7.5632 30.53027 10.40966 
1 1 1   10   -4    9 o   66.671   9.7605   26.260   7.2270   25.721   7.2500  110.766   90.738   65.937   9.9143  125.227   46.903 -59.28984 47.93938 
1 1 1   10   -4   10 o  289.981   5.8544  483.199   19.429  521.953  137.962  482.415   19.625  267.018   46.855  289.732   5.9184 -22.71338 47.22749 
1 1 1   10   -4   11 o  311.755   6.0631  558.638   21.632  546.936  138.990  558.929   21.899  274.967   45.777  311.819   6.1366 -36.85150 46.18669 
1 1 1   10   -4   12 o  146.825   2.5019  123.452   4.2041  122.074   5.7311  125.059   6.1860  145.954   3.4310  147.713   3.6592 -1.759277 5.016189 
1 1 1   10   -4   13 o  122.536   2.1838   85.971   3.0625   87.971   3.4271   78.044   6.8231  123.945   2.4160  116.597   5.1132 7.348106 5.655288 
1 1 1   10   -4   14 o  159.456   4.2984  145.837   7.8442   0.0000   0.0000  145.837   7.8442  ?   ?   159.456   4.2984 0.000000 4.298439 
1 1 1   10   -4   15 o  142.750   2.5389  116.705   4.1478  153.424   4.8711   19.870   7.9104  163.671   2.6005   57.286   12.424 106.3848 12.69277 
1 1 1   10   -3    0 o   22.902   11.428 -31.3020   12.166 -31.2314   12.232 -37.8317  117.611   23.024   11.484   89.216   42.393 -66.19179 43.92087 
1 1 1   10   -3    1 o  145.279   4.0991  121.112   6.8154  141.432   9.9571  103.200   9.3484  156.813   5.5482  133.880   6.1013 22.93292 8.246770 
1 1 1   10   -3    2 o  227.424   3.3303  296.460   8.6681  273.752   11.614  325.009   13.023  218.368   4.6474  237.912   4.7830 -19.54376 6.668998 
1 1 1   10   -3    3 o  229.245   3.2337  301.159   8.4839  281.967   11.635  322.949   12.397  221.659   4.5865  237.224   4.5664 -15.56534 6.472076 
1 1 1   10   -3    4 o  165.675   3.2080  157.274   6.0827  146.870   8.1153  170.612   9.1889  160.006   4.4317  172.432   4.6564 -12.42569 6.428189 
1 1 1   10   -3    5 o  278.202   3.8975  443.697   12.409  477.820   17.611  410.044   17.489  288.470   5.3343  267.161   5.7199 21.30966 7.821216 
1 1 1   10   -3    6 o  100.297   4.8465   57.720   5.5630   89.587   8.2879   31.591   7.5049  124.880   5.7990   73.399   9.1316 51.48155 10.81734 
1 1 1   10   -3    7 o  369.005   5.7585  782.076   24.319  819.970   34.758  745.738   34.037  377.170   8.0523  359.621   8.2701 17.54901 11.54273 
1 1 1   10   -3    8 o  175.990   2.8295  177.390   5.6989  171.217   8.5642  182.295   7.6346  172.798   4.3306  178.348   3.7404 -5.549637 5.722315 
1 1 1   10   -3    9 o   81.349   7.7553   38.456   7.1327   38.275   7.1612   61.183   80.094   81.147   7.8074  107.212   42.954 -26.06449 43.65761 
1 1 1   10   -3   10 o   71.880   6.7907   29.975   5.5200   25.333   8.1526   33.905   7.5011   65.175   11.342   76.165   8.7652 -10.98995 14.33407 
1 1 1   10   -3   11 o   29.810   13.088  -2.0031   8.5904   40.108   85.281  -2.4348   8.6343  101.885   42.909   29.544   13.041 72.34158 44.84696 
1 1 1   10   -3   12 o  167.813   1.7452  161.201   3.3518  158.218   3.6236  178.875   8.8206  166.248   1.9045  176.617   4.3638 -10.36859 4.761340 
1 1 1   10   -3   13 o   98.019   2.0740   55.004   2.3266   53.506   2.4096   75.643   8.9434   96.672   2.1779  114.468   6.8584 -17.79578 7.195930 
1 1 1   10   -3   14 o  260.965   5.9693  391.314   17.828   0.0000   0.0000  391.314   17.828  ?   ?   260.965   5.9693 0.000000 5.969305 
1 1 1   10   -3   15 o  115.662   2.3718   76.603   3.1396   83.579   3.3544   27.323   8.9155  120.812   2.4261   67.563   11.968 53.24953 12.21176 
1 1 1   10   -3   16 o   96.192   3.0594   53.011   3.3680   58.027   3.6855   27.611   8.2937  100.635   3.2000   68.115   11.015 32.51914 11.47055 
1 1 1   10   -2    0 o   20.487   10.311 -33.5514   10.980 -33.8800   11.038  -2.6547  107.029   20.505   10.323   94.407   43.366 -73.90190 44.57720 
1 1 1   10   -2    1 o  169.014   4.5890  163.943   8.8765   92.752   67.224  165.206   8.9549  115.021   40.773  169.661   4.6119 -54.63997 41.03304 
1 1 1   10   -2    2 o   68.291   8.4579   27.329   6.4690   0.4342   9.3356   52.172   8.9723   33.165   14.094   94.704   8.3642 -61.53920 16.38879 
1 1 1   10   -2    3 o  370.955   5.5828  790.297   23.701  785.375   33.413  795.282   33.625  369.124   7.9094  371.445   7.9099 -2.320892 11.18597 
1 1 1   10   -2    4 o  134.529   3.5456  103.704   5.4588  106.309   7.6699  101.030   7.7710  136.122   4.9234  132.685   5.1175 3.437332 7.101321 
1 1 1   10   -2    5 o  291.789   4.4754  488.207   14.945  484.290   21.111  492.143   21.160  290.312   6.3540  292.663   6.3175 -2.351044 8.960183 
1 1 1   10   -2    6 o  436.207   7.1766  1094.39   35.827  1068.79   50.419  1120.51   50.918  429.936   10.247  440.280   10.105 -10.34348 14.39150 
1 1 1   10   -2    7 o  265.940   3.9378  405.313   11.985  455.591   17.460  360.520   16.480  281.763   5.4146  250.602   5.7463 31.16197 7.895432 
1 1 1   10   -2    8 o  330.024   4.8049  624.632   18.148  660.943   25.958  589.916   25.382  339.129   6.6883  320.340   6.9234 18.78885 9.626332 
1 1 1   10   -2    9 o  187.367   2.8055  201.040   6.0158  214.136   8.3757  187.086   8.6460  193.313   3.7858  180.663   4.1817 12.64955 5.640828 
1 1 1   10   -2   10 o  171.841   3.4206  169.169   6.7270  169.335   6.7455  138.988   90.996  171.925   3.4283  140.137   47.557 31.78796 47.68061 
1 1 1   10   -2   11 o   39.816   12.314   9.1890   6.1821   9.0981   7.6327   9.3625   10.540   40.819   13.774   44.016   16.075 -3.197815 21.16890 
1 1 1   10   -2   12 o   80.802   11.368   38.564   10.222 -12.2695  100.670   39.093   10.275   95.343   43.118   81.370   11.342 13.97309 44.58511 
1 1 1   10   -2   13 o  221.890   2.7620  281.961   7.0138  280.099   8.5691  285.739   12.208  221.111   3.3863  223.194   4.7794 -2.082794 5.857422 
1 1 1   10   -2   14 o   77.108   4.5250   34.214   3.9757   28.815   4.3964   58.441   9.3128   70.636   5.4814  100.372   8.1782 -29.73567 9.845249 
1 1 1   10   -2   15 o  142.984   1.1509  117.006   1.8833  117.012   1.9194  116.868   9.7590  142.987   1.1729  142.624   5.9788 0.3628845 6.092779 
1 1 1   10   -2   16 f  164.282   1.8704  154.500   3.5166  162.370   3.9625  125.315   7.6305  168.407   2.0560  147.807   4.5108 20.60013 4.957281 
1 1 1   10   -2   17 o  213.109   4.5037  260.547   10.984   0.0000   0.0000  260.547   10.984  ?   ?   213.109   4.5037 0.000000 4.503696 
1 1 1   10   -1    0 o  299.951   6.1675  517.451   21.172  517.898   21.368  493.482  156.572  300.066   6.2222  242.575   57.310 57.49139 57.64664 
1 1 1   10   -1    1 o   97.555   8.1646   55.267   9.0318   77.003   65.188   54.841   9.1197  109.427   39.974   97.156   8.2810 12.27098 40.82292 
1 1 1   10   -1    2 o  120.047   4.3153   82.631   5.9288   75.649   8.3151   89.851   8.4557  114.553   6.3677  125.072   5.9074 -10.51898 8.685855 
1 1 1   10   -1    3 o  179.565   3.0724  184.680   6.3140  187.320   9.0010  182.122   8.8593  180.758   4.3510  178.233   4.3432 2.525085 6.147792 
1 1 1   10   -1    4 o  392.884   6.1980  886.442   27.869  891.523   39.496  881.403   39.329  393.303   8.7746  391.060   8.7876 2.242767 12.41840 
1 1 1   10   -1    5 o  173.122   2.9002  171.632   5.7462  163.671   8.0845  179.759   8.1687  168.991   4.1801  177.112   4.0300 -8.120911 5.806435 
1 1 1   10   -1    6 o  142.117   3.1122  115.670   5.0618  109.634   7.2105  121.534   7.1075  138.293   4.5558  145.622   4.2648 -7.328506 6.240500 
1 1 1   10   -1    7 o  192.022   2.9709  211.151   6.5289  234.057   9.2493  188.404   9.2172  202.108   3.9988  181.300   4.4423 20.80795 5.976973 
1 1 1   10   -1    8 o  184.652   3.0269  195.259   6.3965  223.006   8.3732  156.374   9.9124  197.297   3.7083  165.117   5.2455 32.18008 6.423940 
1 1 1   10   -1    9 o  185.583   2.8904  197.223   6.1390  190.188   7.5020  211.484   10.681  182.207   3.5976  192.050   4.8596 -9.842453 6.046340 
1 1 1   10   -1   10 o  205.674   2.7586  242.223   6.4934  273.171   8.1240  187.479   10.805  218.389   3.2504  180.789   5.2223 37.60039 6.151217 
1 1 1   10   -1   11 o  109.186   3.3261   68.287   4.1562   68.647   4.1675   2.1277   56.505  109.473   3.3264   78.063   33.935 31.41017 34.09750 
1 1 1   10   -1   12 o   52.638   7.3694   16.242   4.3178   18.935   4.8099   5.0660   9.7995   56.876   7.5779   38.466   15.149 18.41069 16.93834 
1 1 1   10   -1   13 o  125.862   6.9478   91.349   9.9690   14.568  108.750   92.000   10.011  104.673   46.239  126.310   6.9522 -21.63662 46.75867 
1 1 1   10   -1   14 o  170.404   4.4917  166.500   8.7598  172.263  125.946  166.472   8.7810  150.831   55.493  170.389   4.5030 -19.55743 55.67530 
1 1 1   10   -1   15 o   53.398   14.132   17.253   8.7710   16.312   94.033   17.261   8.8094   98.926   43.372   53.413   14.176 45.51205 45.62985 
1 1 1   10   -1   16 o  119.423   1.3288   81.626   1.8162   80.324   1.8650  105.521   7.9880  118.465   1.3756  135.594   5.1475 -17.12841 5.328158 
1 1 1   10   -1   17 o  112.932   2.2319   73.023   2.8847   73.667   3.0721   68.228   8.3861  113.424   2.3667  108.687   6.7757 4.737434 7.177152 
1 1 1   10    0    0 o  236.592   5.0286  321.237   13.616  321.565   13.695  293.122  126.796  236.709   5.0553  190.750   55.035 45.95894 55.26652 
1 1 1   10    0    1 o  253.178   5.5168  367.940   15.985  492.273  147.173  366.456   16.080  258.178   51.614  252.661   5.5610 5.517197 51.91231 
1 1 1   10    0    2 o  256.085   3.7937  375.767   11.119  343.575   15.390  410.916   16.081  244.690   5.4957  267.631   5.2502 -22.94051 7.600477 
1 1 1   10    0    3 o  334.175   4.7043  640.237   17.991  652.665   25.620  628.144   25.271  337.085   6.6410  330.686   6.6775 6.399841 9.417655 
1 1 1   10    0    4 o   99.901   4.9285   57.221   5.6348   21.386   7.5996  100.977   8.3977   59.832   11.516  132.676   5.5306 -72.84384 12.77549 
1 1 1   10    0    5 o  196.989   3.0091  222.206   6.7839  255.451   10.101  194.894   9.1559  211.143   4.1803  184.417   4.3382 26.72679 6.024513 
1 1 1   10    0    6 o   74.618   7.7510   32.345   6.5225   21.362   8.5503   47.631   10.087   59.605   12.908   90.371   9.9162 -30.76628 16.27727 
1 1 1   10    0    7 o  123.647   3.9532   87.588   5.5942   86.718   6.6914   89.607   10.195  123.000   4.7535  124.693   7.1746 -1.693703 8.606441 
1 1 1   10    0    8 o  118.877   4.0399   80.965   5.4963  102.224   6.6154   33.587   9.8759  133.563   4.3278   75.332   11.846 58.23034 12.61196 
1 1 1   10    0    9 o  202.051   2.7562  233.747   6.3733  229.797   7.6259  242.896   11.606  200.310   3.3265  205.835   4.9270 -5.525284 5.944827 
1 1 1   10    0   10 o  183.516   5.2713  193.143   11.071   0.0000   0.0000  193.143   11.071  ?   ?   183.516   5.2713 0.000000 5.271263 
1 1 1   10    0   11 o  172.923   1.9216  171.162   3.8029  177.985   4.1611  136.577   9.3689  176.332   2.0619  154.310   5.3051 22.02136 5.691739 
1 1 1   10    0   12 o  125.656   2.2554   90.391   3.2435   90.359   3.2474  103.643   65.942  125.633   2.2586  125.276   40.413 0.3570328 40.47644 
1 1 1   10    0   13 o   73.144   4.5887   30.794   3.8218   30.608   3.8286   83.039   64.165   72.920   4.6114  114.477   39.894 -41.55647 40.15952 
1 1 1   10    0   14 o   20.031   9.1145  -2.8531   4.5831  -3.2104   4.6028   38.535   49.537   19.750   9.0427   88.645   34.303 -68.89584 35.47443 
1 1 1   10    0   15 o  149.658   1.8104  128.206   3.1008  129.660   3.3139  117.984   8.7881  150.501   1.9240  143.383   5.3555 7.117249 5.690599 
1 1 1   10    0   16 o  117.773   1.9724   79.404   2.6585   75.630   2.7602  127.836   9.8873  114.937   2.0984  149.198   5.7905 -34.26086 6.158996 
1 1 1   10    0   17 o   37.739   15.290   3.7621   10.273   9.9716  111.159   3.7086   10.317  102.463   45.910   37.750   15.313 64.71254 48.39598 
1 1 1   10    0   18 o   85.752   38.922 -13.0243   82.922 -13.0243   82.922   0.0000   0.0000   85.752   38.922  ?   ?  0.000000 38.92240 
1 1 1   10    1    0 o  129.656   5.9762   96.539   8.8678   96.622   8.9001   85.154  104.156  129.710   5.9955  121.656   48.897 8.053627 49.26340 
1 1 1   10    1    1 o  175.471   3.3747  176.369   6.7770  189.383   10.043  165.490   9.1827  181.733   4.8288  169.890   4.7229 11.84268 6.754498 
1 1 1   10    1    2 o  142.598   4.6934  116.566   7.6594  127.852   95.757  116.493   7.6841  138.283   48.701  142.553   4.7100 -4.269257 48.92825 
1 1 1   10    1    3 f  369.739   5.6229  784.135   23.793  796.146   33.705  772.202   33.593  372.128   7.9141  366.468   8.0098 5.659363 11.26009 
1 1 1   10    1    4 f  300.477   5.4485  517.731   18.736  517.731   18.736   0.0000   0.0000  300.477   5.4485  ?   ?  0.000000 5.448521 
1 1 1   10    1    5 o   16.956   8.5133 -21.5055   7.2525 -38.3838   9.2809   4.9667   11.623  ?   ?    40.972   16.381 0.000000 16.38139 
1 1 1   10    1    6 f  496.358   7.9059  1415.70   44.910  1391.47   63.157  1440.47   63.874  491.051   11.238  499.647   11.170 -8.596405 15.84527 
1 1 1   10    1    7 f  271.403   3.8441  421.918   11.940  424.583   16.186  418.737   17.685  272.148   5.1968  270.216   5.7187 1.931519 7.727242 
1 1 1   10    1    8 o   37.948   12.601   7.9023   6.3906   8.3802   7.7774   6.9089   11.213   40.054   13.893   42.325   16.336 -2.271366 21.44497 
1 1 1   10    1    9 o  327.481   7.0224  615.812   26.319   0.0000   0.0000  615.812   26.319  ?   ?   327.481   7.0224 0.000000 7.022385 
1 1 1   10    1   10 o  153.357   1.6153  134.604   2.8350  134.496   2.8370  210.294   75.316  153.295   1.6171  179.824   37.797 -26.52823 37.83147 
1 1 1   10    1   11 o  307.438   4.3104  541.637   15.166  543.525   20.828  539.506   22.127  307.778   5.9131  306.581   6.3065 1.196869 8.645007 
1 1 1   10    1   12 o  112.435   2.7554   72.384   3.5456   69.381   3.8821   87.489   8.7055  110.069   3.0818  123.457   6.1614 -13.38802 6.889157 
1 1 1   10    1   13 o  173.697   1.8918  172.699   3.7607  184.218   4.1853  124.417   8.5684  179.392   2.0386  147.287   5.0832 32.10483 5.476758 
1 1 1   10    1   14 o  179.205   1.6387  183.813   3.3609  196.018   3.6521  116.307   8.5892  185.057   1.7244  142.384   5.2710 42.67294 5.545931 
1 1 1   10    1   15 o  109.054   2.3368   68.090   2.9165   73.848   3.1597   34.953   7.5803  113.569   2.4310   77.391   8.7099 36.17764 9.042764 
1 1 1   10    1   16 o   87.076   2.9366   43.426   2.9265   43.440   2.9307   38.768   54.487   87.089   2.9404   90.393   35.682 -3.303513 35.80286 
1 1 1   10    1   17 o  187.583   1.9185  201.435   4.1187  201.624   4.1271  155.481   64.424  187.671   1.9215  150.699   37.504 36.97194 37.55279 
1 1 1   10    1   18 o  106.845   3.0564   65.400   3.7373   65.418   3.7452   61.033   57.857  106.860   3.0624  100.431   37.485 6.429138 37.60967 
1 1 1   10    2    0 o  108.013   7.3473   67.387   9.0284   67.618   9.0632   37.525  103.155  108.197   7.3631  109.396   46.677 -1.199493 47.25422 
1 1 1   10    2    1 o  297.153   4.1918  505.982   14.255  547.507   20.507  467.151   19.831  308.909   5.8006  285.304   6.0734 23.60446 8.398390 
1 1 1   10    2    2 o  142.543   4.9849  116.478   8.1321  130.771   99.398  116.382   8.1595  141.084   49.626  142.483   5.0038 -1.399643 49.87719 
1 1 1   10    2    3 o  259.013   4.0483  384.319   12.000  451.982   17.546  324.855   16.449  280.763   5.4607  237.973   6.0397 42.79053 8.142345 
1 1 1   10    2    4 o  437.681   6.6794  1099.32   33.457  1087.58   46.983  1111.39   47.656  434.721   9.4436  439.446   9.4757 -4.724396 13.37794 
1 1 1   10    2    5 o   65.081   8.9365   24.806   6.4803 -11.4045   8.2569   82.885   10.457   23.076   11.039  119.893   7.6612 -96.81640 13.43728 
1 1 1   10    2    6 o  227.490   3.1383  296.316   8.1705  358.423   11.312  228.575   11.814  250.154   3.9513  199.700   5.1691 50.45441 6.506354 
1 1 1   10    2    7 o  207.076   2.8738  245.497   6.8105  262.245   8.5583  216.576   11.246  213.997   3.4945  194.394   5.0550 19.60338 6.145305 
1 1 1   10    2    8 o   24.129   10.283  -0.0676   4.9945   5.8905   5.7485 -18.4159   10.088   34.011   11.936   23.590   11.502 10.42138 16.57615 
1 1 1   10    2    9 o  249.819   3.3599  357.387   9.6063  348.358   12.257  371.764   15.466  246.582   4.3434  254.654   5.3069 -8.071854 6.857733 
1 1 1   10    2   10 o  215.664   2.3405  266.248   5.7767  285.930   7.0587  226.331   10.052  223.477   2.7599  198.745   4.4194 24.73146 5.210401 
1 1 1   10    2   11 o  106.992   1.9206   65.523   2.3518   64.092   2.4380   84.677   8.9216  105.817   2.0132  121.291   6.4503 -15.47459 6.757139 
1 1 1   10    2   12 o  254.677   3.3976  371.485   9.9030  388.021   13.044  348.988   15.215  260.206   4.3803  246.676   5.3894 13.52968 6.944965 
1 1 1   10    2   13 o   92.201   3.4054   48.693   3.5934   46.807   3.8906   59.639   9.3740   90.389   3.7610  101.486   8.1393 -11.09782 8.966227 
1 1 1   10    2   14 o   84.271   4.3428   40.814   4.1741   32.808   4.5392   84.660   10.623   75.440   5.2910  121.070   7.7068 -45.62965 9.348209 
1 1 1   10    2   15 o  109.580   1.2796   68.722   1.6047   68.515   1.6403   73.347   7.7397  109.414   1.3100  112.862   6.0138 -3.448456 6.154788 
1 1 1   10    2   16 o  245.564   3.0618  345.393   8.6048  336.149   10.778  361.646   14.291  242.185   3.8884  251.079   4.9733 -8.893921 6.312959 
1 1 1   10    2   17 o   82.290   3.2071   38.793   3.0203   32.562   3.2024   88.957   9.0868   75.378   3.7122  124.237   6.4128 -48.85878 7.409731 
1 1 1   10    2   18 o   39.491   10.882   9.3313   5.0761   11.704   5.8563   2.1649   10.179   44.066   11.493   36.092   14.984 7.974289 18.88390 
1 1 1   10    3    0 o  169.496   3.0509  164.517   5.9181  188.910   8.8516  144.798   7.9584  181.563   4.2599  158.951   4.3749 22.61157 6.106213 
1 1 1   10    3    1 o   73.435   10.215   31.675   8.3527   31.884   8.3853   4.9949   94.799   73.681   10.219   99.677   43.629 -25.99585 44.80942 
1 1 1   10    3    2 o  114.697   7.2660   75.843   9.4884   66.528  105.446   75.919   9.5271  121.249   49.035  114.752   7.2923 6.497574 49.57422 
1 1 1   10    3    3 o  413.540   6.4555  981.121   30.553  847.156   41.773  1135.21   44.801  383.693   9.5130  444.338   8.8101 -60.64441 12.96586 
1 1 1   10    3    4 o  214.350   3.2791  263.082   8.0440  280.117   10.740  241.314   12.140  221.134   4.2437  205.195   5.1698 15.93953 6.688449 
1 1 1   10    3    5 o  331.956   6.9275  632.297   26.318   0.0000   0.0000  632.297   26.318  ?   ?   331.956   6.9275 0.000000 6.927511 
1 1 1   10    3    6 o   92.205   5.2778   48.885   5.5462   54.518   6.7756   37.447   9.6552   97.314   6.1149   79.915   10.836 17.39922 12.44269 
1 1 1   10    3    7 o  244.851   4.3829  343.439   12.282  342.735   12.359  398.905  109.753  244.598   4.4152  250.784   39.551 -6.185837 39.79640 
1 1 1   10    3    8 o  102.296   1.9257   59.893   2.2544   58.835   2.3491   72.231   8.0207  101.387   2.0245  112.045   6.2802 -10.65878 6.598463 
1 1 1   10    3    9 o  231.219   2.7032  306.063   7.1533  295.331   8.7582  327.568   12.398  227.100   3.3697  239.106   4.5306 -12.00574 5.646369 
1 1 1   10    3   10 o  226.869   2.5458  294.648   6.6101  287.229   7.8715  312.394   12.174  223.973   3.0709  233.492   4.5557 -9.518631 5.494081 
1 1 1   10    3   11 o  174.599   1.6127  174.474   3.2225  175.228   3.4082  168.118   9.8988  174.974   1.7020  171.251   5.0507 3.722549 5.329754 
1 1 1   10    3   12 o  104.043   2.4730   61.972   2.9447   66.449   3.1298   27.446   8.6910  107.735   2.5384   67.991   11.584 39.74329 11.85918 
1 1 1   10    3   13 o   83.045   4.2958   39.629   4.0688   28.643   4.5536   83.139   9.0621   70.427   5.6984  120.140   6.6164 -49.71333 8.732011 
1 1 1   10    3   14 f  236.710   3.1028  320.901   8.4055  290.664   10.627  371.419   13.737  225.209   4.1233  254.520   4.7158 -29.31114 6.264228 
1 1 1   10    3   15 o  146.202   1.1315  122.329   1.8932  124.856   1.9672   90.623   6.9670  147.704   1.1638  125.706   4.8428 21.99832 4.980623 
1 1 1   10    3   16 o  220.811   4.5353  279.584   11.461   0.0000   0.0000  279.584   11.461  ?   ?   220.811   4.5353 0.000000 4.535329 
1 1 1   10    3   17 o   42.240   10.285   10.737   4.9256   8.8035   5.5801   17.560   10.481   38.744   11.644   54.129   15.883 -15.38473 19.69367 
1 1 1   10    3   18 o  ?   ?  -26.6462   5.4371 -37.4801   6.2703   6.1880   10.916  ?   ?    40.946   16.030 0.000000 16.03029 
1 1 1   10    4    0 o  438.345   7.0095  1103.55   35.165  1167.98   50.164  1041.31   49.308  450.194   9.7362  424.956   10.138 25.23843 14.05641 
1 1 1   10    4    1 o  356.581   8.5669  731.189   34.961  718.197   35.322  1355.72  244.907  353.364   8.7344  451.315   48.160 -97.95038 48.94522 
1 1 1   10    4    2 o  242.375   3.6313  336.435   10.073  285.013   12.734  422.408   16.465  223.004   4.9893  271.458   5.2997 -48.45419 7.278756 
1 1 1   10    4    3 o  114.779   7.7459   75.990   10.115   46.440   96.862   76.316   10.171  113.474   46.578  115.022   7.7721 -1.548058 47.22194 
1 1 1   10    4    4 o  126.153   3.4253   91.127   4.9453  112.832   5.8827   38.827   9.1317  140.369   3.6619   81.547   9.9938 58.82153 10.64353 
1 1 1   10    4    5 o  156.070   3.0503  139.453   5.4484  139.059   6.6359  140.267   9.5440  155.831   3.7209  156.444   5.3306 -0.6134186 6.500790 
1 1 1   10    4    6 o   92.299   3.9755   48.790   4.1994   41.237   4.6906   79.295   9.4264   84.697   4.8593  117.349   7.0516 -32.65150 8.563767 
1 1 1   10    4    7 o  164.926   1.8747  155.678   3.5386  160.958   3.9741  135.473   7.7743  167.695   2.0707  153.783   4.4173 13.91248 4.878529 
1 1 1   10    4    8 o  209.125   2.4488  250.338   5.8609  247.939   7.0083  255.921   10.689  208.104   2.9426  211.362   4.4190 -3.257874 5.309071 
1 1 1   10    4    9 o  525.994   10.670  1594.01   64.232   0.0000   0.0000  1594.01   64.232  ?   ?   525.994   10.670 0.000000 10.67019 
1 1 1   10    4   10 o  241.260   3.0206  333.269   8.3402  331.199   10.542  336.732   13.636  240.467   3.8306  242.394   4.9155 -1.926453 6.231812 
1 1 1   10    4   11 o  148.690   1.2989  126.527   2.2103  127.783   2.2809  107.173   8.9541  149.426   1.3338  136.700   5.7234 12.72536 5.876785 
1 1 1   10    4   12 o  187.018   2.3207  200.221   4.9672  197.650   5.7021  208.311   10.115  185.801   2.6816  190.644   4.6358 -4.843567 5.355555 
1 1 1   10    4   13 o  219.259   2.1561  275.198   5.4104  270.474   6.3516  287.690   10.328  217.352   2.5534  224.075   4.0276 -6.722534 4.768792 
1 1 1   10    4   14 o  140.651   2.1779  113.249   3.5058  112.481   3.9538  116.071   7.5821  140.165   2.4648  142.287   4.6561 -2.121750 5.268285 
1 1 1   10    4   15 o   61.663   5.2349   21.970   3.6594   33.325   4.0953 -23.0136   8.1513   76.087   4.7264   18.284   9.1579 57.80307 10.30563 
1 1 1   10    4   16 o  123.392   4.9056   87.338   6.9276   0.0000   0.0000   87.338   6.9276  ?   ?   123.392   4.9056 0.000000 4.905627 
1 1 1   10    4   17 o   77.991   4.3624   34.988   3.8781   32.655   4.3035   45.071   8.9460   75.270   5.0246   87.903   9.0203 -12.63302 10.32537 
1 1 1   10    4   18 o  121.430   1.9285   84.414   2.6801   92.410   2.8447   21.288   7.9933  127.049   1.9565   59.414   12.165 67.63509 12.32118 
1 1 1   10    5    0 o  125.060   3.5032   89.574   5.0140   90.708   6.0314   87.037   9.0211  125.825   4.1884  122.982   6.4318 2.842697 7.675333 
1 1 1   10    5    1 o  118.101   4.0240   79.897   5.4389   70.071   6.4348  104.475   10.177  110.566   5.0853  134.932   6.5904 -24.36597 8.324308 
1 1 1   10    5    2 o  107.327   5.4808   66.205   6.7096   66.273   6.7270   53.198   93.316  107.381   5.4923  114.119   46.137 -6.737740 46.46236 
1 1 1   10    5    3 o  282.899   5.9408  458.873   19.234   0.0000   0.0000  458.873   19.234  ?   ?   282.899   5.9408 0.000000 5.940769 
1 1 1   10    5    4 o  124.604   49.786   69.716  107.275   69.716  107.275   0.0000   0.0000  124.604   49.786  ?   ?  0.000000 49.78557 
1 1 1   10    5    5 o  350.405   4.9492  703.511   19.847  702.409   27.653  704.683   28.503  349.915   6.9052  350.455   7.1066 -0.5397034 9.908860 
1 1 1   10    5    6 o  142.035   1.9804  115.465   3.2192  120.413   3.5605   93.302   7.5358  145.044   2.1449  127.601   5.1603 17.44293 5.588346 
1 1 1   10    5    7 o  132.824   1.9378  100.974   2.9457   96.215   3.1317  137.512   8.6775  129.654   2.1105  154.919   4.8943 -25.26543 5.329982 
1 1 1   10    5    8 o  185.732   2.0251  197.442   4.3045  191.987   4.8210  218.883   9.5582  183.142   2.3001  195.478   4.2725 -12.33640 4.852294 
1 1 1   10    5    9 o   69.101   5.2581   27.526   4.1270   21.783   4.6549   48.627   8.9223   61.246   6.7533   91.582   8.6139 -30.33589 10.94564 
1 1 1   10    5   10 o  103.798   2.4921   61.677   2.9604   62.553   3.1124   53.357   9.5928  104.531   2.6016   95.923   8.8376 8.607468 9.212580 
1 1 1   10    5   11 o   59.241   4.6585   20.236   3.1329   23.338   3.4409   5.1982   7.5766   63.636   4.7591   35.554   13.501 28.08170 14.31501 
1 1 1   10    5   12 o   16.212   7.9450  -9.8916   4.9934  -0.7146   6.1069 -28.4032   8.6735   25.975   11.224   17.828   8.9968 8.147572 14.38451 
1 1 1   10    5   13 o   31.644   10.915   5.2446   4.7972   3.5681   5.6820   9.4056   8.9517   30.331   11.650   42.557   14.897 -12.22618 18.91122 
1 1 1   10    5   14 o   73.625   5.0135   31.230   4.1992   27.983   4.6784   44.693   9.5252   69.571   5.9326   87.494   9.6744 -17.92364 11.34855 
1 1 1   10    5   15 o  121.870   2.6435   85.045   3.6871   99.019   4.2977   46.081   7.1763  131.494   2.8558   89.249   7.0841 42.24551 7.638102 
1 1 1   10    5   16 o   25.570   10.439   1.3957   4.8330   13.397   5.6791 -30.1219   9.2033   47.184   10.756   18.339   9.2564 28.84443 14.19065 
1 1 1   10    5   17 o  177.628   2.0655  180.634   4.1989  183.733   4.8188  170.859   8.5583  179.132   2.3505  172.613   4.3323 6.519470 4.928851 
1 1 1   10    5   18 o  115.650   1.8389   76.567   2.4339   79.602   2.5285   38.238   8.9865  117.918   1.8736   80.658   9.9460 37.26077 10.12092 
1 1 1   10    6    0 o  121.940   3.2521   85.149   4.5385   84.421   5.1798   87.556   9.4169  121.404   3.7281  123.326   6.6971 -1.921883 7.664859 
1 1 1   10    6    1 o  189.589   2.9414  205.793   6.3821  253.771   8.3526  138.489   9.8930  210.510   3.4670  155.418   5.5620 55.09186 6.554040 
1 1 1   10    6    2 o  123.228   3.8497   86.969   5.4291   80.184   6.6916  100.037   9.2870  118.290   4.9429  132.074   6.1441 -13.78358 7.885620 
1 1 1   10    6    3 o   76.947   7.4434   34.299   6.4729   34.427   6.4923   13.091   83.694   77.090   7.4517   98.305   41.997 -21.21537 42.65302 
1 1 1   10    6    4 o  280.610   3.7194  450.917   11.945  446.151   16.220  456.565   17.656  279.034   5.0791  282.240   5.4660 -3.206757 7.461554 
1 1 1   10    6    5 o  251.704   5.4763  363.111   15.775  449.523  143.351  362.052   15.872  260.684   49.867  251.334   5.5179 9.349609 50.17095 
1 1 1   10    6    6 o  109.656   6.5649   69.211   8.2008  187.279  146.941   68.842   8.2136  168.432   60.220  109.359   6.5935 59.07278 60.57978 
1 1 1   10    6    7 o  187.241   4.2697  200.818   9.1496 -55.4081  154.613  201.718   9.1657  114.232   52.343  187.661   4.2677 -73.42841 52.51625 
1 1 1   10    6    8 o   95.874   3.7825   52.641   4.1503   55.292   4.7722   44.414   8.4075   98.248   4.2442   87.512   8.5020 10.73644 9.502478 
1 1 1   10    6    9 o  114.094   1.7160   74.503   2.2407   74.032   2.3367   79.878   7.8954  113.732   1.7953  118.027   5.8451 -4.294708 6.114623 
1 1 1   10    6   10 o   20.267   8.9389  -1.2318   4.0486   9.4657   4.6544 -34.4867   8.2064   39.785   10.180  ?   ?  0.000000 10.18021 
1 1 1   10    6   11 o  313.883   4.2001  564.470   15.088  538.729   20.352  595.880   22.481  306.471   5.8025  322.278   6.0952 -15.80710 8.415495 
1 1 1   10    6   12 o  130.810   1.5299   97.932   2.2903   94.633   2.3814  138.612   8.3624  128.586   1.6182  155.507   4.6987 -26.92134 4.969589 
1 1 1   10    6   13 o  206.516   5.3353  244.624   12.610   0.0000   0.0000  244.624   12.610  ?   ?   206.516   5.3353 0.000000 5.335319 
1 1 1   10    6   14 o   67.466   4.7672   26.229   3.6572   27.821   4.1459   20.646   7.7642   69.444   5.2555   58.653   11.972 10.79086 13.07460 
1 1 1   10    6   15 o  111.799   2.8841   71.581   3.6901   77.795   4.1185   46.285   8.3096  116.544   3.0878   89.272   8.2258 27.27226 8.786278 
1 1 1   10    6   16 o  110.100   3.0503   69.434   3.8436   73.847   4.4160   55.645   7.8061  113.532   3.3987   98.112   6.9979 15.41991 7.779600 
1 1 1   10    6   17 o  200.105   4.3400  229.636   9.9391  223.374  115.930  229.682   9.9759  166.765   53.562  200.124   4.3557 -33.35872 53.73922 
1 1 1   10    6   18 o  ?   ?  -60.3672   10.897   49.180   97.540 -61.7519   10.966  105.958   45.304  ?   ?  0.000000 45.30398 
1 1 1   10    7    0 o  134.320   3.4459  103.324   5.2972  116.171   6.5345   78.699   9.0467  142.405   4.0095  116.894   6.7917 25.51133 7.886894 
1 1 1   10    7    1 o   17.380   8.5745 -13.5066   6.1424 -29.7968   7.8909   11.540   9.7845  ?   ?    46.138   15.595 0.000000 15.59497 
1 1 1   10    7    2 o  358.912   7.6060  739.643   31.242  738.025   31.738  790.204  177.405  358.498   7.7357  349.079   45.487 9.418579 46.13993 
1 1 1   10    7    3 o   75.351   5.2961   32.701   4.5381   35.094   5.3499   26.561   8.5692   78.000   6.0403   66.937   11.607 11.06257 13.08438 
1 1 1   10    7    4 o  265.855   4.6246  404.915   14.071  405.587   14.208  370.605  101.490  266.073   4.6659  243.051   37.708 23.02180 37.99547 
1 1 1   10    7    5 o  176.457   2.6434  178.242   5.3383  178.173   5.3503  193.434   79.711  176.423   2.6499  173.117   40.885 3.305954 40.97119 
1 1 1   10    7    6 o   89.612   4.0161   45.992   4.1188   45.891   4.1266   72.592   66.893   89.513   4.0282  113.424   40.623 -23.91163 40.82209 
1 1 1   10    7    7 o   65.528   5.8144   24.810   4.3151   21.026   4.8826   38.311   9.2221   60.097   7.2451   80.962   10.178 -20.86471 12.49323 
1 1 1   10    7    8 o  134.694   5.2478  103.985   8.0895   2.8626  110.409  104.531   8.1113  107.288   47.019  135.047   5.2481 -27.75962 47.31065 
1 1 1   10    7    9 o  166.562   4.0730  158.917   7.7640  181.257  117.471  158.819   7.7810  162.920   54.023  166.510   4.0831 -3.590393 54.17730 
1 1 1   10    7   10 o  168.249   3.9817  162.157   7.6669  184.407  131.076  162.080   7.6800  163.049   57.008  168.209   3.9895 -5.159744 57.14706 
1 1 1   10    7   11 o  ?   ?  -41.2150   10.838 -27.2981  122.698 -41.3245   10.880  104.353   47.358  ?   ?  0.000000 47.35781 
1 1 1   10    7   12 o  239.109   4.0494  327.583   11.081 -48.1606  133.765  330.180   11.119  104.148   48.072  240.055   4.0473 -135.9070 48.24197 
1 1 1   10    7   13 o  113.829   6.8850   74.714   8.9270   0.0000   0.0000   74.714   8.9270  ?   ?   113.829   6.8850 0.000000 6.884969 
1 1 1   10    7   14 f  218.392   4.6700  273.475   11.672  315.919  135.951  273.160   11.715  202.404   56.522  218.264   4.6900 -15.86035 56.71632 
1 1 1   10    7   15 o  156.916   2.1735  140.964   3.9032  149.756   4.6025  118.440   7.3663  161.724   2.4867  143.723   4.4784 18.00023 5.122472 
1 1 1   10    7   16 o  197.513   2.2675  223.361   5.1255  214.587   5.6910  261.039   11.793  193.580   2.5688  213.310   4.8309 -19.73022 5.471424 
1 1 1   10    7   17 o  179.985   2.2356  185.484   4.6049  185.663   4.6162  149.045   65.850  180.072   2.2400  145.786   38.788 34.28516 38.85297 
1 1 1   10    8    0 o  152.455   2.7510  133.070   4.7999  147.458   5.5842   92.367   9.3924  160.477   3.0405  126.700   6.4993 33.77657 7.175328 
1 1 1   10    8    1 o   79.330   6.6783   36.369   6.0068   36.385   6.0207   32.886   88.484   79.346   6.6926  105.451   44.012 -26.10417 44.51818 
1 1 1   10    8    2 o  100.474   2.3671   57.785   2.7219   53.932   2.9203   83.290   7.5132   97.062   2.6289  120.538   5.4463 -23.47557 6.047617 
1 1 1   10    8    3 o   98.645   2.9355   55.710   3.3141   54.558   3.5993   62.126   8.4940   97.614   3.2219  103.794   7.1950 -6.179169 7.883432 
1 1 1   10    8    4 o   78.016   4.7126   35.000   4.1879   34.639   4.7900   36.171   8.6279   77.549   5.4314   78.695   9.7916 -1.145782 11.19714 
1 1 1   10    8    5 o  272.271   5.1083  424.827   15.918   0.0000   0.0000  424.827   15.918  ?   ?   272.271   5.1083 0.000000 5.108323 
1 1 1   10    8    6 o   63.719   6.4745   23.528   4.6558   33.965   5.3416  -9.4717   9.4980   76.716   6.1353   26.635   12.467 50.08099 13.89477 
1 1 1   10    8    7 o  166.607   2.1368  158.880   4.0744  158.871   4.0801  162.037   76.632  166.602   2.1399  157.453   41.820 9.148407 41.87513 
1 1 1   10    8    8 o  225.702   3.4248  291.710   8.8466  291.881   8.8935  275.712   86.211  225.766   3.4420  208.163   37.570 17.60315 37.72752 
1 1 1   10    8    9 o   95.391   2.7108   52.094   2.9594   52.079   2.9630   58.461   59.985   95.377   2.7145  103.876   38.285 -8.499855 38.38126 
1 1 1   10    8   10 o  241.317   3.5027  333.517   9.6735  334.772   9.7349  234.927   86.272  241.770   3.5183  188.858   41.084 52.91141 41.23421 
1 1 1   10    8   11 o  175.267   1.8670  175.827   3.7449  176.024   3.7509  114.719   66.052  175.365   1.8689  132.146   40.138 43.21939 40.18196 
1 1 1   10    8   12 o  183.061   2.3697  191.849   4.9646  191.712   4.9748  225.074   77.556  182.995   2.3754  185.165   37.875 -2.169281 37.94974 
1 1 1   10    8   13 o  277.860   5.0327  442.793   16.004  442.892   16.190  438.591  105.748  277.884   5.0909  260.173   36.521 17.71021 36.87402 
1 1 1   10    8   14 o   37.015   10.459   8.1311   4.6269   33.361   5.5339 -50.4769   8.4344   75.935   6.4282  ?   ?  0.000000 6.428236 
1 1 1   10    8   15 o  105.002   2.5943   63.135   3.1176   65.156   3.3595   50.596   8.3677  106.665   2.7520   93.398   7.9025 13.26635 8.367988 
1 1 1   10    8   16 o   79.572   3.1311   36.272   2.8514   27.380   2.9950  122.361   9.3191   69.010   3.8069  145.968   5.5785 -76.95767 6.753703 
1 1 1   10    8   17 o  138.246   1.8638  109.413   2.9489  114.562   3.1350   69.888   8.6868  141.459   1.9365  109.958   6.9386 31.50073 7.203723 
1 1 1   10    9    0 o   25.512   10.997  -0.5750   5.8339   5.0820   6.9734 -13.7672   10.649   34.513   12.988   26.588   12.668 7.925114 18.14303 
1 1 1   10    9    1 o  185.622   2.5156  197.246   5.3441  195.596   6.3701  201.167   9.8197  184.827   3.0115  187.366   4.5794 -2.539383 5.480861 
1 1 1   10    9    2 o  213.320   2.6302  260.507   6.4213  270.128   7.9619  242.604   10.861  217.200   3.2030  205.766   4.6120 11.43437 5.615148 
1 1 1   10    9    3 f  230.606   5.0158  304.773   13.238   0.0000   0.0000  304.773   13.238  ?   ?   230.606   5.0158 0.000000 5.015774 
1 1 1   10    9    4 f  280.143   3.6967  449.452   11.852  470.885   16.112  424.180   17.496  286.655   4.9113  272.007   5.6203 14.64804 7.463769 
1 1 1   10    9    5 o  208.881   2.4346  249.758   5.8200  256.872   6.6502  226.479   12.029  211.825   2.7432  198.777   5.2878 13.04776 5.956978 
1 1 1   10    9    6 f  142.250   1.1816  115.800   1.9236  117.788   1.9871   86.137   7.6745  143.466   1.2102  122.579   5.4706 20.88666 5.602879 
1 1 1   10    9    7 f   78.334   2.9417   35.132   2.6373   29.219   2.7811   87.901   8.3082   71.432   3.4019  123.807   5.8636 -52.37458 6.779002 
1 1 1   10    9    8 o  313.966   4.4294  564.800   15.916  542.301   21.543  591.837   23.616  307.468   6.1223  321.164   6.4251 -13.69583 8.874948 
1 1 1   10    9    9 o   96.497   3.7411   53.336   4.1315   61.842   4.7280   25.862   8.4971  103.901   3.9762   65.959   11.684 37.94144 12.34212 
1 1 1   10    9   10 o   86.138   4.2173   42.514   4.1574   53.626   4.7609   6.8312   8.5315   96.739   4.3002   38.861   14.416 57.87815 15.04369 
1 1 1   10    9   11 o  128.907   2.0968   95.121   3.0934  101.012   3.3015   52.765   8.8531  132.837   2.1717   95.423   8.1859 37.41363 8.469102 
1 1 1   10    9   12 o  129.724   1.7707   96.322   2.6288  100.728   2.8706   73.434   6.5429  132.655   1.8909  113.158   5.0523 19.49712 5.394536 
1 1 1   10    9   13 o   53.634   8.0008   16.917   4.7607   22.830   5.8802   5.6656   8.1110   62.399   8.4516   36.807   13.971 25.59179 16.32812 
1 1 1   10    9   14 o  197.043   2.4984  222.312   5.6341  228.236   6.9111  210.576   9.7283  199.621   3.0251  191.641   4.4356 7.980286 5.368962 
1 1 1   10    9   15 o   93.726   3.4948   50.336   3.7487   59.294   4.3126   22.640   7.5828  101.716   3.7047   61.558   11.175 40.15857 11.77300 
1 1 1   10    9   16 o  128.512   6.3054   94.968   9.2737   0.0000   0.0000   94.968   9.2737  ?   ?   128.512   6.3054 0.000000 6.305404 
1 1 1   10    9   17 o  199.014   4.5996  227.303   10.476   0.0000   0.0000  227.303   10.476  ?   ?   199.014   4.5996 0.000000 4.599558 
1 1 1   10   10    0 o  165.827   2.7435  157.440   5.2066  146.933   6.2171  182.114   9.5273  160.174   3.3915  178.255   4.6702 -18.08017 5.771734 
1 1 1   10   10    1 o  138.400   1.9338  109.636   3.0630  108.451   3.2864  117.473   8.4506  137.647   2.0862  143.148   5.1583 -5.500732 5.564195 
1 1 1   10   10    2 o  245.806   4.6953  346.251   13.208   0.0000   0.0000  346.251   13.208  ?   ?   245.806   4.6953 0.000000 4.695276 
1 1 1   10   10    3 o  103.373   3.4670   61.196   4.1017   63.371   4.5789   52.361   9.2273  105.186   3.8037   95.050   8.5749 10.13608 9.380679 
1 1 1   10   10    4 o  161.385   1.7485  149.066   3.2294  148.597   3.3780  154.044   11.010  161.129   1.8319  163.892   5.8698 -2.763046 6.148962 
1 1 1   10   10    5 o  180.493   2.1436  186.473   4.4279  186.123   5.0200  187.699   9.3984  180.316   2.4326  180.992   4.5373 -0.6761169 5.148271 
1 1 1   10   10    6 o   87.661   4.1736   44.023   4.1871   44.433   4.7625   42.627   8.7875   87.926   4.7505   85.601   9.1098 2.324570 10.27404 
1 1 1   10   10    7 o   63.376   6.1873   23.261   4.4304   32.046   5.0468  -6.2563   9.2510   74.507   5.9688   28.077   12.843 46.42979 14.16187 
1 1 1   10   10    8 o  137.669   2.2088  108.490   3.4801  104.575   3.8248  127.325   8.3884  135.156   2.4728  149.039   4.9179 -13.88344 5.504589 
1 1 1   10   10    9 o   28.876   10.661   3.7720   4.6548   5.8409   5.4648  -1.6970   8.8849   33.544   11.645   30.710   13.401 2.833458 17.75403 
1 1 1   10   10   10 o  151.510   1.6513  131.386   2.8634  133.624   3.0328  113.017   8.6884  152.794   1.7344  140.372   5.4083 12.42227 5.679599 
1 1 1   10   10   11 o  190.862   2.1556  208.536   4.7086  214.549   5.6330  194.590   8.5784  193.579   2.5426  184.276   4.0676 9.303452 4.796898 
1 1 1   10   10   12 o  197.889   2.4411  224.206   5.5285  234.345   6.8037  204.500   9.4854  202.289   2.9388  188.876   4.3881 13.41219 5.281318 
1 1 1   10   10   13 o   58.784   6.5195   20.098   4.3121   15.041   5.0778   33.175   8.1659   50.296   9.1590   75.183   9.7179 -24.88733 13.35382 
1 1 1   10   10   14 o  172.494   1.9238  170.329   3.7977  172.644   4.3249  162.533   7.9374  173.652   2.1762  168.379   4.1190 5.273010 4.658525 
1 1 1   10   10   15 o  117.028   2.3969   78.423   3.2102   82.830   3.5488   58.570   7.5316  120.265   2.5783  100.701   6.5712 19.56425 7.058916 
1 1 1   10   10   16 o  137.578   1.6630  108.350   2.6185  119.217   2.7855   25.820   7.6763  144.312   1.6866   65.906   10.532 78.40655 10.66604 
1 1 1   10   11    0 o   83.407   5.5146   40.075   5.2343   32.940   6.4135   54.306   9.0582   75.336   7.5399   96.820   8.2536 -21.48386 11.17910 
1 1 1   10   11    1 o  263.331   5.3804  397.639   16.215   0.0000   0.0000  397.639   16.215  ?   ?   263.331   5.3804 0.000000 5.380382 
1 1 1   10   11    2 o  162.040   2.7455  150.329   5.0914  155.018   5.9387  137.321   9.8905  164.534   3.1538  154.741   5.5849 9.792831 6.413879 
1 1 1   10   11    3 o   39.594   11.799   9.1662   5.7475   8.9985   5.7732   27.897   61.011   39.311   11.850   90.976   37.111 -51.66515 38.95712 
1 1 1   10   11    4 o  102.644   2.6925   60.319   3.1629   60.563   3.3865   58.649   8.8507  102.848   2.8771  100.738   7.7360 2.109650 8.253674 
1 1 1   10   11    5 o  162.552   1.7905  151.234   3.3309  145.392   3.5612  192.068   9.4152  159.378   1.9524  183.079   4.4936 -23.70110 4.899394 
1 1 1   10   11    6 o  260.373   3.5776  388.288   10.661  347.635   13.560  454.093   17.252  246.276   4.8109  281.415   5.3566 -35.13931 7.199881 
1 1 1   10   11    7 o   60.318   7.5543   21.229   5.1004   36.255   6.1673 -11.2880   9.0726   79.165   6.8754   24.785   11.776 54.38010 13.63638 
1 1 1   10   11    8 o  146.285   2.0962  122.493   3.5094  121.880   3.9624  124.724   7.5587  145.911   2.3729  147.523   4.4771 -1.611298 5.067011 
1 1 1   10   11    9 o  111.254   2.5925   70.866   3.3009   66.163   3.6189   94.155   8.0536  107.491   2.9417  128.117   5.4927 -20.62603 6.230842 
1 1 1   10   11   10 o   20.940   9.0576  -0.5220   3.9858  -4.5236   4.6763   10.106   7.6210   18.825   8.7906   42.340   13.747 -23.51490 16.31700 
1 1 1   10   11   11 o   42.705   9.4357   10.929   4.4887   7.5853   5.4962   17.626   7.7787   36.547   11.655   54.036   12.779 -17.48894 17.29548 
1 1 1   10   11   12 o  123.203   2.7849   86.925   3.9267   91.712   4.6155   74.378   7.4719  126.536   3.1872  113.679   5.7620 12.85685 6.584738 
1 1 1   10   11   13 o   77.983   4.9430   35.029   4.3887   25.052   5.1470   61.608   8.4007   65.634   6.9582  103.237   7.1543 -37.60254 9.980009 
1 1 1   10   11   14 o  127.825   2.2276   93.552   3.2588   99.156   3.7022   74.269   6.8675  131.590   2.4583  113.741   5.2758 17.84898 5.820386 
1 1 1   10   11   15 o   86.352   4.0046   42.758   3.9576   54.449   4.5749   7.9925   7.8892   97.440   4.1025   39.410   13.968 58.02985 14.55808 
1 1 1   10   12    0 o  244.583   5.1829  343.041   14.507   0.0000   0.0000  343.041   14.507  ?   ?   244.583   5.1829 0.000000 5.182853 
1 1 1   10   12    1 o  188.809   4.9003  204.368   10.589   0.0000   0.0000  204.368   10.589  ?   ?   188.809   4.9003 0.000000 4.900330 
1 1 1   10   12    2 o   31.889   12.234   3.9692   6.2618 -14.9944   7.5074   47.326   11.352   19.802   9.7117   89.827   11.292 -70.02515 14.89356 
1 1 1   10   12    3 o   66.701   6.7738   25.806   5.0991   9.6948   5.9830   68.572   9.7477   40.644   12.021  108.938   7.8715 -68.29425 14.36897 
1 1 1   10   12    4 o  137.149   2.0876  107.670   3.2767  104.277   3.5632  126.261   8.3406  134.966   2.3068  148.410   4.9107 -13.44366 5.425502 
1 1 1   10   12    5 o  153.906   2.2188  135.594   3.9081  138.460   4.2713  120.861   9.6839  155.519   2.3998  145.146   5.8297 10.37309 6.304353 
1 1 1   10   12    6 o  309.922   6.1331  551.219   21.753   0.0000   0.0000  551.219   21.753  ?   ?   309.922   6.1331 0.000000 6.133061 
1 1 1   10   12    7 o  111.827   2.9766   71.608   3.8094   82.994   4.3418   33.534   7.9396  120.384   3.1514   75.727   9.3604 44.65680 9.876659 
1 1 1   10   12    8 o   86.802   4.9547   43.343   4.9016   52.983   6.3885   29.545   7.6428   95.912   5.8480   70.943   9.6648 24.96873 11.29633 
1 1 1   10   12    9 o  133.424   2.4325  101.921   3.7143  119.414   4.3623   55.804   7.0828  144.415   2.6394   98.381   6.3242 46.03458 6.852830 
1 1 1   10   12   10 o  117.614   2.7023   79.209   3.6373   87.955   4.3983   60.285   6.4697  123.924   3.1012  102.348   5.5441 21.57611 6.352526 
1 1 1   10   12   11 o   32.474   11.241   5.5188   5.0900  -2.2566   6.1620   22.220   9.0310   24.561   10.920   60.637   13.373 -36.07613 17.26521 
1 1 1   10   12   12 o  171.393   2.4529  168.203   4.8114  172.082   5.7035  158.630   8.9600  173.338   2.8751  166.303   4.7077 7.035294 5.516230 
1 1 1   10   12   13 o   72.700   5.4186   30.513   4.4760   41.420   5.2289   0.6068   8.6584   84.764   5.4185   32.195   13.622 52.56823 14.65982 
1 1 1   10   12   14 o  152.002   5.3417  132.691   9.2923   0.0000   0.0000  132.691   9.2923  ?   ?   152.002   5.3417 0.000000 5.341651 
1 1 1   10   13    0 o   88.574   9.8102   45.789   9.7775   61.841  144.077   45.715   9.8001  127.634   54.829   88.496   9.8431 39.13805 55.70552 
1 1 1   10   13    1 o  170.886   5.1282  167.455   10.029   0.0000   0.0000  167.455   10.029  ?   ?   170.886   5.1282 0.000000 5.128181 
1 1 1   10   13    2 o  197.182   2.8278  222.627   6.3813  227.170   7.7795  213.285   11.157  199.155   3.4132  192.866   5.0546 6.288651 6.099075 
1 1 1   10   13    3 o   74.740   5.3247   32.197   4.5248   33.058   5.2313   29.641   9.0155   75.654   6.0937   70.715   11.538 4.938744 13.04817 
1 1 1   10   13    4 o  105.970   3.4708   64.320   4.2092   73.080   4.8566   37.876   8.4381  112.946   3.7572   80.553   9.3255 32.39341 10.05392 
1 1 1   10   13    5 o  165.846   4.7244  157.673   8.9671   0.0000   0.0000  157.673   8.9671  ?   ?   165.846   4.7244 0.000000 4.724422 
1 1 1   10   13    6 o  148.240   2.2525  125.801   3.8214  126.618   4.2541  122.384   8.6967  148.714   2.4995  146.081   5.2019 2.633102 5.771271 
1 1 1   10   13    7 o  261.108   3.4361  390.521   10.268  442.586   14.412  336.853   14.633  277.866   4.5321  242.338   5.2760 35.52777 6.955284 
1 1 1   10   13    8 o  164.852   1.7318  155.550   3.2674  149.672   3.5575  187.239   8.2601  161.702   1.9224  180.762   3.9928 -19.06042 4.431484 
1 1 1   10   13    9 o   55.613   8.0415   18.167   4.9696   22.847   5.8739   6.3801   9.3220   62.425   8.4380   39.259   14.959 23.16661 17.17478 
1 1 1   10   13   10 o   39.424   14.945   6.6020   9.2744   12.861  113.745   6.5601   9.3054  105.819   46.990   39.416   14.963 66.40297 49.31453 
1 1 1   10   13   11 o   69.937   11.995   29.183   9.2552 -15.2109  110.865   29.494   9.2876   98.253   44.754   70.323   11.969 27.93045 46.32676 
1 1 1   10   13   12 o   31.596   14.040  -3.4128   10.172 -24.4898   95.877  -3.1728   10.229   89.675   41.137   31.872   14.125 57.80323 43.49478 
1 1 1   10   13   13 o  195.862   4.8153  220.164   10.794 -11.7626   97.930  223.016   10.860   92.136   42.004  197.126   4.8137 -104.9904 42.27908 
1 1 1   10   14    1 o   89.440   10.196   46.759   10.250 -76.6068  112.337   47.795   10.293   90.234   42.439   90.453   10.116 -0.2184753 43.62795 
1 1 1   10   14    2 o  265.990   5.5513  405.897   16.899  350.297  138.029  406.743   17.027  217.332   55.345  266.263   5.5877 -48.93086 55.62655 
1 1 1   10   14    3 o   91.306   9.4130   48.557   9.6952   97.228  139.593   48.321   9.7186  134.608   55.654   91.073   9.4624 43.53437 56.45308 
1 1 1   10   14    4 o   65.500   12.273   25.644   8.8621   28.910  137.530   25.630   8.8806  118.647   52.225   65.476   12.303 53.17059 53.65434 
1 1 1   10   14    5 o   72.992   11.696   31.589   9.4407   1.1116  138.401   31.732   9.4628  113.290   50.958   73.160   11.696 40.13045 52.28262 
1 1 1   10   14    6 o   90.910   8.3631   47.980   8.6036   4.0772  145.704   48.133   8.6187  115.651   52.127   91.057   8.3640 24.59417 52.79397 
1 1 1   10   14    7 o  135.186   6.0482  104.927   9.3574   98.178  117.567  104.970   9.3872  129.335   51.962  135.212   6.0662 -5.877243 52.31472 
1 1 1   10   14    8 o   30.798   13.744  -3.8283   9.8549 -13.0651  119.337  -3.7649   9.8887  102.898   46.701   30.904   13.781 71.99487 48.69131 
1 1 1   10   14    9 o   86.039   8.9370   43.153   8.6716   59.019  124.062   43.075   8.6929  118.810   50.954   85.955   8.9689 32.85531 51.73719 
1 1 1   11   -4    2 o   61.572   11.947   23.148   8.1150  -9.3574   11.201   59.057   11.773   29.310   13.659   99.754   10.468 -70.44446 17.20925 
1 1 1   11   -4    3 o  198.125   3.7800  225.337   8.5710  203.311   11.881  249.240   12.377  187.852   5.5263  208.072   5.1975 -20.22075 7.586428 
1 1 1   11   -4    4 o   94.761   9.6738   52.886   10.344   53.603   10.427   8.5068   81.988   95.405   9.6843   84.829   38.580 10.57529 39.77711 
1 1 1   11   -4    5 o   21.112   10.547 -27.7472   10.504 -29.6501   10.593   83.733   81.080   20.758   10.403  107.072   43.104 -86.31384 44.34213 
1 1 1   11   -4    6 o  228.061   4.5824  298.753   11.960  239.154   94.655  299.720   12.057  169.179   47.134  228.424   4.6121 -59.24451 47.35910 
1 1 1   11   -4    7 o  109.101   4.9064   68.394   6.1262   51.720   8.8420   83.787   8.4958   94.166   8.2891  120.455   6.1836 -26.28965 10.34153 
1 1 1   11   -4    8 o   61.560   9.6894   22.527   6.6007   27.093   8.9244   17.013   9.8077   67.053   12.074   52.893   15.319 14.16061 19.50529 
1 1 1   11   -3    0 o  162.532   4.0597  151.805   7.5515  219.418   11.603  102.123   9.9463  195.139   5.1955  132.859   6.5414 62.27968 8.353625 
1 1 1   11   -3    1 o   51.484   12.902   16.347   7.5865   55.906   11.071 -18.6796   10.417   97.215   10.098   23.791   11.620 73.42324 15.39450 
1 1 1   11   -3    2 o   89.977   8.0917   47.328   8.2433   19.179   11.106   81.864   12.301   55.717   16.349  118.232   9.1627 -62.51529 18.74166 
1 1 1   11   -3    3 o  131.982   4.8146  100.123   7.2723   88.853   10.021  112.660   10.570  123.811   7.1021  139.726   6.6099 -15.91500 9.702102 
1 1 1   11   -3    4 f  162.401   3.7562  151.300   6.9813  151.374   9.7691  151.222   9.9805  162.245   5.2612  162.145   5.3784 0.9977722E-01 7.523759 
1 1 1   11   -3    5 o  117.258   7.1009   79.624   9.4842   79.624   9.4842   0.0000   0.0000  117.258   7.1009  ?   ?  0.000000 7.100852 
1 1 1   11   -3    6 o  100.231   7.7306   58.364   8.7993   0.0000   0.0000   58.364   8.7993  ?   ?   100.231   7.7306 0.000000 7.730621 
1 1 1   11   -3    7 f  161.046   3.2943  148.653   6.0717  143.402   9.0190  153.006   8.2110  158.009   4.9874  163.283   4.3940 -5.273346 6.646934 
1 1 1   11   -3    8 o   19.544   9.5355 -12.7137   6.9628   2.6322   10.353 -25.3894   9.4088   36.677   15.160   19.905   9.9502 16.77170 18.13337 
1 1 1   11   -3    9 o   31.044   12.041   3.6367   6.1144   32.185   8.1156 -33.8424   9.2988   73.871   9.8446   17.635   8.9461 56.23585 13.30221 
1 1 1   11   -3   10 o   88.559   5.6726   45.260   5.7190   63.418   7.7378   23.398   8.4903  104.773   6.4851   62.254   12.353 42.51860 13.95160 
1 1 1   11   -2    0 o   25.614   11.875  -6.6438   8.2975 -31.9532   11.461   21.235   12.029   21.559   10.807   58.345   16.985 -36.78566 20.13156 
1 1 1   11   -2    1 o  122.904   4.9140   86.854   6.9118   69.937   9.9923  102.375   9.5709  109.566   8.0246  133.231   6.2770 -23.66465 10.18797 
1 1 1   11   -2    2 o  180.423   3.5290  186.698   7.2868  177.396   10.479  195.406   10.140  175.636   5.2132  184.405   4.8045 -8.768890 7.089528 
1 1 1   11   -2    3 o   77.393   8.2860   35.052   7.2251   48.507   10.195   21.476   10.241   90.795   9.9761   59.033   15.098 31.76186 18.09601 
1 1 1   11   -2    4 o   43.586   13.333   11.232   7.2700   45.933   9.8707 -29.9115   10.748   88.386   9.9300   20.997   10.516 67.38908 14.46372 
1 1 1   11   -2    5 o  216.527   4.4061  269.048   10.919  271.090   10.982   94.423  101.561  217.346   4.4151  117.537   47.906 99.80889 48.10895 
1 1 1   11   -2    6 o  101.067   8.3356   59.405   9.5555   16.167  103.676   59.776   9.5963   98.862   44.314  101.382   8.3449 -2.520317 45.09270 
1 1 1   11   -2    7 o   19.239   9.4672 -15.2705   7.3253 -42.3985   11.617   2.6353   9.4381   19.666   9.9788   35.340   14.527 -15.67414 17.62385 
1 1 1   11   -2    8 o  174.184   3.1937  173.843   6.3666  172.149   9.4711  175.239   8.5993  173.193   4.7783  174.789   4.2988 -1.596436 6.427452 
1 1 1   11   -2    9 o  120.812   4.1098   83.698   5.6824  147.068   8.2309   25.990   7.8545  160.112   4.4918   66.101   10.752 94.01077 11.65278 
1 1 1   11   -2   10 o  156.005   3.0552  139.428   5.4548  182.670   7.4198   88.567   8.0469  178.523   3.6316  124.162   5.6629 54.36102 6.727363 
1 1 1   11   -2   11 o  225.567   5.7223  292.334   14.772   0.0000   0.0000  292.334   14.772  ?   ?   225.567   5.7223 0.000000 5.722266 
1 1 1   11   -2   12 o   99.157   43.241   26.747   92.356   26.747   92.356   0.0000   0.0000   99.157   43.241  ?   ?  0.000000 43.24060 
1 1 1   11   -1    0 o   92.983   7.2056   50.260   7.6079   15.063   10.963   82.960   10.567   50.566   16.491  119.468   7.7706 -68.90182 18.22990 
1 1 1   11   -1    1 o  243.860   3.5275  341.030   9.8448  305.000   13.801  378.355   14.047  230.317   5.2360  256.624   4.7829 -26.30727 7.091669 
1 1 1   11   -1    2 o  130.076   4.5653   97.144   6.7962  145.847   9.9960   55.278   9.2678  159.264   5.4842   97.387   8.3973 61.87703 10.02953 
1 1 1   11   -1    3 o  243.417   3.5601  339.693   9.9178  294.793   13.765  388.158   14.302  226.499   5.3104  260.002   4.8063 -33.50256 7.162461 
1 1 1   11   -1    4 f  160.872   3.6006  148.357   6.6290  141.568   9.1002  156.032   9.6759  157.010   5.0644  164.828   5.1293 -7.818542 7.208221 
1 1 1   11   -1    5 o  294.971   5.9214  500.168   19.990  501.398   20.198  441.360  139.653  295.321   5.9759  235.383   53.105 59.93767 53.43984 
1 1 1   11   -1    6 o  134.879   4.3991  104.353   6.7906   83.088   9.5734  125.886   9.6336  119.932   7.0053  148.023   5.6867 -28.09199 9.022883 
1 1 1   11   -1    7 f   47.511   15.393   12.951   9.5586   0.0000   0.0000   12.951   9.5586  ?   ?    47.511   15.393 0.000000 15.39272 
1 1 1   11   -1    8 o  107.577   4.8671   66.406   5.9922  109.785   8.9013   30.456   8.1033  138.257   5.6256   71.844   10.137 66.41327 11.59340 
1 1 1   11   -1    9 o  112.989   4.7662   73.243   6.1631  120.271   8.5534   22.461   8.8883  144.755   5.1630   60.928   13.134 83.82782 14.11212 
1 1 1   11   -1   10 o  165.811   3.2439  157.510   6.1558  183.344   7.6238  109.117   10.434  178.858   3.7245  137.749   6.6188 41.10936 7.594780 
1 1 1   11   -1   11 o  111.749   2.7739   71.521   3.5476   64.157   3.7545  132.855   10.835  105.828   3.1000  152.038   6.2271 -46.21011 6.956089 
1 1 1   11   -1   12 o   82.417   4.4211   39.067   4.1549   48.931   4.4567 -26.4384   11.485   92.378   4.2155   23.261   11.521 69.11720 12.26823 
1 1 1   11    0    0 f  231.025   3.7351  306.138   9.8755  305.176   14.047  307.077   13.886  230.380   5.3279  231.113   5.2500 -0.7326355 7.479858 
1 1 1   11    0    1 o  178.188   3.4825  182.030   7.1019  135.199   10.108  227.681   9.9801  153.316   5.7609  199.175   4.3782 -45.85890 7.235819 
1 1 1   11    0    2 o  303.845   4.4101  529.756   15.336  517.789   21.855  541.365   21.525  299.943   6.3666  306.760   6.1312 -6.816650 8.838820 
1 1 1   11    0    3 o  308.921   6.1881  548.867   21.878  548.867   21.878   0.0000   0.0000  308.921   6.1881  ?   ?  0.000000 6.188094 
1 1 1   11    0    4 o  114.220   4.5778   74.849   5.9841  116.605   8.7833   38.676   8.1750  142.492   5.3861   81.335   8.9292 61.15627 10.42788 
1 1 1   11    0    5 o   72.387   8.4490   30.637   6.8677   19.894   9.8164   40.936   9.6117   57.167   14.865   83.455   10.281 -26.28815 18.07387 
1 1 1   11    0    6 o  494.301   7.8954  1408.00   44.665  1646.33   64.662  1190.53   61.768  533.005   10.600  452.499   11.927 80.50601 15.95714 
1 1 1   11    0    7 o  123.084   7.0463   87.441   9.8844  183.485  111.618   86.682   9.9234  154.079   52.669  122.537   7.1066 31.54195 53.14649 
1 1 1   11    0    8 o  205.185   5.5291  241.697   12.984   0.0000   0.0000  241.697   12.984  ?   ?   205.185   5.5291 0.000000 5.529085 
1 1 1   11    0    9 o  156.668   3.6279  140.646   6.5048  161.722   8.5138  111.090   10.082  167.940   4.4297  139.040   6.3360 28.89920 7.730912 
1 1 1   11    0   10 o  155.234   2.6058  137.990   4.6294  148.299   5.2275  100.511   9.9671  160.917   2.8385  132.234   6.5861 28.68340 7.171755 
1 1 1   11    0   11 f  111.235   2.1879   70.839   2.7853   72.123   2.8894   53.980   10.469  112.238   2.2494   96.191   9.6393 16.04666 9.898301 
1 1 1   11    0   12 o   49.373   10.295   14.621   5.6290   14.826   6.4810   13.991   11.357   49.571   11.625   50.066   16.802 -0.4952965 20.43185 
1 1 1   11    0   13 o  100.186   3.1794   57.499   3.6454   60.779   3.8911   33.954   10.425  102.999   3.3009   75.437   12.514 27.56239 12.94196 
1 1 1   11    1    0 o  206.280   3.6775  243.990   8.6819  244.192   12.471  243.801   12.094  206.141   5.2862  206.001   5.1297 0.1398926 7.365974 
1 1 1   11    1    1 o   30.925   12.583   2.3123   6.9925   8.0956   10.273  -2.6809   9.5452   42.102   15.779   30.954   13.685 11.14802 20.88683 
1 1 1   11    1    2 o   28.826   12.198   0.4457   6.9451   34.899   9.9465 -32.3321   9.7017   76.587   11.721   18.667   9.4313 57.92085 15.04418 
1 1 1   11    1    3 o  294.328   3.9967  496.667   13.463  551.156   19.705  448.963   18.437  309.776   5.5580  279.547   5.7629 30.22867 8.006391 
1 1 1   11    1    4 o   18.113   8.9866 -16.9727   7.0998 -22.6007   11.089 -13.0623   9.2429   23.797   11.698   24.172   11.594 -0.3751392 16.46976 
1 1 1   11    1    5 o   79.713   6.5260   36.769   5.9013   34.804   8.0064   39.106   8.7322   77.094   9.2597   81.734   9.5132 -4.639977 13.27561 
1 1 1   11    1    6 o  347.247   7.3020  693.815   29.019  692.943   29.437  723.832  172.769  347.000   7.4125  316.933   49.230 30.06732 49.78463 
1 1 1   11    1    7 o   78.294   7.8052   35.636   6.9005   11.438   8.4683   83.457   11.905   44.823   14.485  119.997   8.7283 -75.17384 16.91128 
1 1 1   11    1    8 o   50.766   17.381   14.070   12.155   2.2956  114.203   14.205   12.224  103.839   46.529   50.969   17.430 52.87022 49.68710 
1 1 1   11    1    9 o  189.012   5.8745  205.120   12.707   0.0000   0.0000  205.120   12.707  ?   ?   189.012   5.8745 0.000000 5.874494 
1 1 1   11    1   10 o   18.278   8.8274  -8.8447   5.5766 -11.8411   6.4149   0.4246   11.283   18.749   9.1489   36.416   15.485 -17.66687 17.98580 
1 1 1   11    1   11 o  106.876   3.3877   65.436   4.1436   71.939   4.6120   38.208   9.4373  112.053   3.5964   80.626   10.475 31.42665 11.07527 
1 1 1   11    1   12 o  103.023   4.3291   60.849   5.1042   60.828   5.1174   64.767   70.959  103.005   4.3410  107.027   41.155 -4.021431 41.38315 
1 1 1   11    1   13 o   96.438   4.2209   53.316   4.6586   52.274   5.4121   56.298   9.1524   95.327   4.9781   98.515   8.1920 -3.188347 9.585944 
1 1 1   11    1   14 o  110.005   7.6503   70.011   9.5714 -16.6926  108.126   70.696   9.6091   96.875   44.154  110.546   7.6422 -13.67085 44.81015 
1 1 1   11    2    0 o  231.258   3.3698  306.505   8.9187  353.079   13.228  267.683   12.077  248.032   4.6599  215.933   4.8869 32.09946 6.752483 
1 1 1   11    2    1 o  193.478   3.0998  214.465   6.8638  227.728   10.035  202.807   9.4087  199.248   4.4009  188.033   4.3722 11.21524 6.203522 
1 1 1   11    2    2 o  240.331   3.4835  330.982   9.5812  379.752   14.044  288.524   13.104  257.269   4.7700  224.204   5.1070 33.06473 6.988176 
1 1 1   11    2    3 o  160.084   3.4667  146.837   6.3512  201.656   10.534  115.529   7.9609  187.476   4.9097  141.902   4.9020 45.57391 6.937948 
1 1 1   11    2    4 o  247.048   3.7001  349.744   10.462  426.996   15.144  279.220   14.469  272.832   4.8499  220.519   5.7332 52.31360 7.509437 
1 1 1   11    2    5 o  130.346   4.2814   97.399   6.3868  152.251   8.2493   15.320   10.091  162.957   4.4233   51.067   15.723 111.8900 16.33289 
1 1 1   11    2    6 o  114.873   4.9153   75.686   6.4620   99.762   8.1269   34.294   10.656  131.854   5.3856   75.842   12.728 56.01144 13.82009 
1 1 1   11    2    7 o  103.841   5.7337   62.081   6.7876   62.352   6.8061   12.280   92.238  104.068   5.7367   98.363   43.045 5.704704 43.42557 
1 1 1   11    2    8 o   18.866   9.2191 -12.4131   6.5806  -0.7682   7.7975 -41.2344   12.267   29.401   12.693   20.931   10.579 8.469597 16.52368 
1 1 1   11    2    9 o   30.758   14.310 -10.7775   12.214  -3.3555  113.435 -10.8646   12.285  103.205   46.300   30.833   14.348 72.37207 48.47227 
1 1 1   11    2   10 o   89.004   11.759   46.670   11.684   0.0000   0.0000   46.670   11.684  ?   ?    89.004   11.759 0.000000 11.75887 
1 1 1   11    2   11 o  145.916   2.7970  121.925   4.6708  136.723   5.4080   78.474   9.2667  154.507   3.0584  116.636   6.9741 37.87057 7.615202 
1 1 1   11    2   12 o   26.626   10.855   1.5533   5.2160   8.0623   6.2660 -13.1354   9.4130   38.015   12.471   24.501   11.738 13.51428 17.12623 
1 1 1   11    2   13 o   92.172   4.6492   48.842   4.8885   57.885   5.7220   24.405   9.4061  100.454   4.9771   63.601   13.348 36.85320 14.24578 
1 1 1   11    2   14 o  128.441   2.2443   94.450   3.2991   97.589   3.5118   70.866   9.6256  130.555   2.3504  110.692   7.6451 19.86217 7.998252 
1 1 1   11    3    0 o  229.223   3.1945  301.049   8.3803  294.107   12.287  307.087   11.459  226.391   4.7423  231.387   4.3274 -4.996307 6.419937 
1 1 1   11    3    1 o  158.877   3.2466  144.617   5.9031  174.405   8.7359  119.586   8.0081  174.387   4.3772  144.367   4.8469 30.02075 6.530858 
1 1 1   11    3    2 o  269.945   5.1657  418.187   15.959  418.187   15.959   0.0000   0.0000  269.945   5.1657  ?   ?  0.000000 5.165658 
1 1 1   11    3    3 o  108.685   4.1327   67.711   5.1405   78.679   5.9986   37.395   9.9735  117.139   4.4746   79.569   11.267 37.56990 12.12322 
1 1 1   11    3    4 o  199.256   3.3014  227.431   7.5285  250.971   9.7567  192.791   11.836  209.256   4.0741  183.269   5.6429 25.98682 6.959918 
1 1 1   11    3    5 o  154.314   3.8785  136.455   6.8496  163.887   8.9081   96.778   10.713  169.068   4.6039  129.531   7.2561 39.53705 8.593475 
1 1 1   11    3    6 o   28.772   12.038   0.8839   6.6424  -0.9504   8.1540   4.5024   11.453   29.929   12.951   40.200   16.194 -10.27037 20.73574 
1 1 1   11    3    7 o   86.602   5.8572   43.242   5.7711   53.226   6.8255   18.204   10.808   96.079   6.2412   55.216   16.108 40.86214 17.27480 
1 1 1   11    3    8 o  171.269   2.2171  167.924   4.3457  167.999   4.3525  144.452   77.344  171.307   2.2201  145.049   43.295 26.25772 43.35192 
1 1 1   11    3    9 o   85.361   3.9540   41.752   3.8628   41.782   3.8697   33.562   64.352   85.391   3.9598   93.530   38.129 -8.138908 38.33384 
1 1 1   11    3   10 o   22.316   11.090 -26.9162   10.986  -3.4771  115.405 -27.1306   11.036  104.363   46.768   22.339   11.104 82.02333 48.06835 
1 1 1   11    3   11 o  385.759   8.5370  857.077   37.689   0.0000   0.0000  857.077   37.689  ?   ?   385.759   8.5370 0.000000 8.536989 
1 1 1   11    3   12 o   65.541   13.529   25.880   9.8117   33.317  139.016   25.843   9.8362  118.693   52.363   65.485   13.571 53.20830 54.09325 
1 1 1   11    3   13 o  144.323   2.7006  119.272   4.4606  117.628   5.0666  124.938   9.4055  143.309   3.0892  147.544   5.5701 -4.234390 6.369396 
1 1 1   11    3   14 o  131.331   3.2384   98.801   4.8673  120.335   5.7880   46.798   8.9946  144.926   3.4897   89.651   8.8835 55.27532 9.544383 
1 1 1   11    4    0 o  138.219   3.7422  109.497   5.9196  203.177   9.9416   58.038   7.3682  188.200   4.6157  100.265   6.4555 87.93569 7.935889 
1 1 1   11    4    1 o  146.294   2.9968  122.586   5.0174  131.627   6.2275  105.860   8.4705  151.561   3.5903  135.797   5.4503 15.76425 6.526564 
1 1 1   11    4    2 o  141.027   3.3435  113.936   5.3963  103.703   6.4005  139.090   10.035  134.504   4.1580  155.658   5.6331 -21.15439 7.001456 
1 1 1   11    4    3 f   91.259   5.3142   47.945   5.5262   48.485   6.6306   46.718   10.000   91.654   6.3606   89.400   9.9424 2.253738 11.80289 
1 1 1   11    4    4 f   99.215   4.9475   56.454   5.6177   69.670   6.7528   26.750   10.124  110.198   5.3544   66.623   13.734 43.57413 14.74085 
1 1 1   11    4    5 o  106.520   5.1726   65.081   6.3058   57.117   7.5996   82.683   11.298   99.487   6.7139  119.559   8.3086 -20.07242 10.68219 
1 1 1   11    4    6 o  105.829   9.0802   65.006   10.891   0.0000   0.0000   65.006   10.891  ?   ?   105.829   9.0802 0.000000 9.080215 
1 1 1   11    4    7 f  155.932   2.5777  139.214   4.6000  151.009   5.0589   82.895   11.054  162.399   2.7219  119.757   8.1132 42.64179 8.557637 
1 1 1   11    4    8 f  117.533   2.5824   79.091   3.4737   76.917   3.7760   91.059   8.8593  115.899   2.8468  125.948   6.1463 -10.04861 6.773550 
1 1 1   11    4    9 o   74.476   6.1989   32.060   5.2356   32.234   5.2529   5.8402   64.531   74.678   6.2023   84.253   36.445 -9.575119 36.96885 
1 1 1   11    4   10 o   63.023   6.9886   23.100   4.9558   23.022   4.9671   40.259   73.744   62.912   7.0184  100.026   40.801 -37.11423 41.40041 
1 1 1   11    4   11 o  132.963   2.5989  101.224   3.9548  101.309   3.9608   73.253   71.668  133.019   2.6018  111.960   41.733 21.05859 41.81403 
1 1 1   11    4   12 o   29.471   10.967   3.8459   4.9448  -5.0313   5.5398   38.641   10.968   20.721   9.6395   80.759   12.251 -60.03826 15.58878 
1 1 1   11    4   13 o  136.607   2.8065  106.865   4.3877  109.142   5.0271   99.583   8.9901  138.040   3.1821  131.701   5.9646 6.339828 6.760303 
1 1 1   11    4   14 o   64.822   12.156   25.158   8.6866   59.124  105.379   24.926   8.7163  114.615   47.950   64.496   12.257 50.11903 49.49198 
1 1 1   11    5    0 o   31.993   12.140   4.2583   6.1242  -3.9888   7.5833   19.724   10.384   26.225   11.850   57.033   15.503 -30.80777 19.51304 
1 1 1   11    5    1 o   21.768   10.179  -6.1687   6.3062  -3.3153   7.9872 -10.8917   10.276   27.598   12.340   27.244   12.820 0.3544617 17.79438 
1 1 1   11    5    2 o  119.142   4.2681   81.366   5.8196  127.706   7.1678  -8.2653   9.9687  149.265   4.1959   28.138   13.035 121.1269 13.69396 
1 1 1   11    5    3 o  153.032   3.2859  134.140   5.7549  177.435   7.1235   52.786   9.7648  175.991   3.5368   95.271   9.0651 80.72015 9.730576 
1 1 1   11    5    4 o   21.491   9.9950  -5.3736   5.9494   0.5364   7.1447 -18.7378   10.744   29.405   12.404   24.622   11.976 4.782803 17.24164 
1 1 1   11    5    5 o  ?   ?  -33.9474   6.9871 -13.6549   8.7709 -69.1908   11.559   23.006   11.101  ?   ?  0.000000 11.10085 
1 1 1   11    5    6 o  220.270   3.2831  277.883   8.2763  278.321   8.3102  224.600   91.690  220.442   3.2940  180.725   44.602 39.71680 44.72394 
1 1 1   11    5    7 o  131.924   2.4470   99.639   3.6945  106.011   4.1245   73.776   8.3094  136.072   2.6486  113.174   6.4421 22.89834 6.965309 
1 1 1   11    5    8 o  133.849   2.4200  102.566   3.7071  100.415   4.0721  112.973   8.9582  132.431   2.6868  140.332   5.5779 -7.900909 6.191224 
1 1 1   11    5    9 o   25.946   10.796   0.8620   5.3006 -17.9364   6.1560   54.759   10.424   15.726   7.8884   97.011   9.5109 -81.28504 12.35656 
1 1 1   11    5   10 o   31.650   11.457   4.8047   5.3368  -6.5172   6.1673   38.553   10.648   21.216   9.9672   80.781   11.871 -59.56538 15.50082 
1 1 1   11    5   11 o   96.400   3.3193   53.227   3.6620   61.990   3.9042 -10.9093   10.562  104.035   3.2791   27.804   13.056 76.23113 13.46165 
1 1 1   11    5   12 o   73.828   5.5412   31.449   4.6478   37.710   5.1126   1.6401   11.156   80.879   5.5572   37.260   15.596 43.61925 16.55634 
1 1 1   11    5   13 o   96.539   38.860   40.783   65.893   0.0000   0.0000   40.783   65.893  ?   ?    96.539   38.860 0.000000 38.86043 
1 1 1   11    5   14 o  165.078   2.7599  156.052   5.2141  156.525   5.2310   83.428   64.810  165.327   2.7647  114.217   40.077 51.11046 40.17273 
1 1 1   11    6    0 o  157.055   55.603  191.073  124.982  191.073  124.982   0.0000   0.0000  157.055   55.603  ?   ?  0.000000 55.60330 
1 1 1   11    6    1 o  179.637   3.2996  184.846   6.7834  199.658   8.7246  162.203   10.787  186.644   4.0844  168.111   5.6065 18.53342 6.936511 
1 1 1   11    6    2 o  105.236   4.6605   63.496   5.6130   61.287   6.8236   68.120   9.8709  103.171   5.8026  108.503   8.0057 -5.331169 9.887448 
1 1 1   11    6    3 o   84.385   6.1408   41.095   5.8898   60.594   7.1774   0.8900   10.306  102.554   6.1435   35.312   14.896 67.24297 16.11354 
1 1 1   11    6    4 o  131.500   3.4999   99.052   5.2671  110.202   6.3278   73.897   9.5040  138.683   3.9868  113.145   7.3800 25.53788 8.388031 
1 1 1   11    6    5 o  120.069   2.5035   82.537   3.4402   82.605   3.4440   52.743   72.344  120.118   2.5053  104.389   41.144 15.72852 41.22054 
1 1 1   11    6    6 o  112.490   2.4374   72.444   3.1379   75.453   3.3569   51.611   8.8319  114.800   2.5551   94.358   8.2618 20.44171 8.647896 
1 1 1   11    6    7 o   44.751   10.330   12.015   5.1835   5.9534   6.0074   29.680   10.255   34.406   12.189   70.430   13.208 -36.02397 17.97310 
1 1 1   11    6    8 o  121.525   2.9823   84.567   4.1478   87.872   4.6224   70.910   9.3974  123.868   3.2607  110.828   7.4523 13.03955 8.134457 
1 1 1   11    6    9 o  169.288   2.0286  164.045   3.9303  174.891   4.3603  117.049   9.0767  174.790   2.1797  142.844   5.5522 31.94576 5.964767 
1 1 1   11    6   10 o  130.494   6.4494   97.775   9.6318   0.0000   0.0000   97.775   9.6318  ?   ?   130.494   6.4494 0.000000 6.449394 
1 1 1   11    6   11 o  144.482   1.9633  119.492   3.2464  119.490   3.2497  120.156   72.265  144.481   1.9653  133.851   42.215 10.63016 42.26097 
1 1 1   11    6   12 o   95.201   3.9257   51.933   4.2771   56.721   4.7642   32.045   9.7100   99.484   4.1845   73.461   11.961 26.02229 12.67193 
1 1 1   11    6   13 o  117.164   3.6691   78.650   4.9198   77.350   5.8757   81.700   8.9989  116.159   4.4198  119.063   6.6304 -2.904564 7.968488 
1 1 1   11    6   14 o  191.374   5.4826  210.196   12.008   0.0000   0.0000  210.196   12.008  ?   ?   191.374   5.4826 0.000000 5.482578 
1 1 1   11    7    0 o   34.078   15.200  -4.4958   12.037 -20.2913  122.439  -4.3417   12.096  102.546   46.834   34.271   15.265 68.27419 49.25891 
1 1 1   11    7    1 o  108.297   47.182   25.646  109.732   25.646  109.732   0.0000   0.0000  108.297   47.182  ?   ?  0.000000 47.18248 
1 1 1   11    7    2 o  151.251   3.3302  131.034   5.7646  169.946   7.2924   66.215   9.4120  172.232   3.6997  107.018   7.7369 65.21391 8.575921 
1 1 1   11    7    3 f  106.725   4.9903   65.314   6.0953   81.898   7.2777   26.348   11.155  119.492   5.3218   65.953   15.104 53.53943 16.01434 
1 1 1   11    7    4 f   54.971   7.6135   17.699   4.6611   7.0339   5.3816   49.725   9.3256   35.490   11.553   92.501   8.9198 -57.01106 14.59579 
1 1 1   11    7    5 o  117.056   2.2693   78.439   3.0401   80.929   3.2503   61.033   8.5925  118.897   2.3887  102.796   7.3523 16.10123 7.730616 
1 1 1   11    7    6 o   99.680   4.0500   56.930   4.6202   59.092   5.3919   50.954   8.9621  101.535   4.6401   93.728   8.4456 7.806625 9.636278 
1 1 1   11    7    7 f  119.572   3.2195   81.879   4.4057   81.203   5.0235   84.134   9.1698  119.062   3.6867  120.865   6.6548 -1.803185 7.607784 
1 1 1   11    7    8 f  181.562   4.7905  188.974   9.9542   0.0000   0.0000  188.974   9.9542  ?   ?   181.562   4.7905 0.000000 4.790538 
1 1 1   11    7    9 o  255.785   5.7882  375.388   16.944   0.0000   0.0000  375.388   16.944  ?   ?   255.785   5.7882 0.000000 5.788220 
1 1 1   11    7   10 o  125.429   2.4264   90.069   3.4830   88.054   3.7263  104.007   9.8007  124.013   2.6255  134.595   6.3625 -10.58175 6.882949 
1 1 1   11    7   11 o  119.873   2.6577   82.276   3.6461   80.351   4.0530   90.443   8.3488  118.453   2.9897  125.540   5.8109 -7.086578 6.534920 
1 1 1   11    7   12 o   80.907   4.7100   37.658   4.3424   36.531   5.0173   41.024   8.6683   79.600   5.5421   83.868   9.1810 -4.268387 10.72413 
1 1 1   11    7   13 o   57.509   8.0426   19.403   5.1485   16.253   5.9913   28.297   10.067   52.129   10.407   68.632   13.296 -16.50317 16.88502 
1 1 1   11    7   14 o   73.923   33.172 -13.4037   58.263   0.0000   0.0000 -13.4037   58.263  ?   ?    73.923   33.172 0.000000 33.17159 
1 1 1   11    8    0 o   40.607   16.462   4.2881   11.915   11.667   96.947   4.1749   12.006  100.071   43.952   40.628   16.505 59.44366 46.94928 
1 1 1   11    8    1 o   30.626   14.135  -8.9625   11.564 -11.3995  101.295  -8.9304   11.640   97.043   43.627   30.775   14.196 66.26797 45.87892 
1 1 1   11    8    2 o  227.677   59.663  399.323  157.340  399.323  157.340   0.0000   0.0000  227.677   59.663  ?   ?  0.000000 59.66340 
1 1 1   11    8    3 o   55.831   8.4505   18.339   5.2306   20.788   6.4315   13.554   8.9895   59.271   9.8256   48.216   14.839 11.05412 17.79685 
1 1 1   11    8    4 o   99.046   3.2183   56.182   3.6480   57.871   4.0365   48.655   8.5221  100.516   3.5090   91.602   8.2165 8.913612 8.934405 
1 1 1   11    8    5 o   83.300   4.7667   39.907   4.5254   55.054   5.2246  -5.5960   9.0554   98.003   4.6582   28.113   12.800 69.89044 13.62080 
1 1 1   11    8    6 o  296.708   5.2475  504.842   17.819   0.0000   0.0000  504.842   17.819  ?   ?   296.708   5.2475 0.000000 5.247459 
1 1 1   11    8    7 o   71.032   6.2524   29.182   5.0310   41.116   5.9166  -1.9723   9.5595   84.418   6.1667   31.714   13.868 52.70387 15.17775 
1 1 1   11    8    8 o   90.242   3.9350   46.657   4.0640   53.451   4.5613   20.495   8.9506   96.584   4.1265   58.275   13.659 38.30872 14.26837 
1 1 1   11    8    9 o  163.307   1.9049  152.652   3.5601  157.489   3.9203  129.896   8.5031  165.869   2.0652  150.518   4.9362 15.35139 5.350767 
1 1 1   11    8   10 o  104.101   2.7792   62.052   3.3111   57.610   3.5843   87.903   8.6470  100.298   3.1226  123.751   6.1055 -23.45358 6.857655 
1 1 1   11    8   11 o   18.708   8.8136  -5.3995   4.8819  -6.1536   5.7816  -3.5261   9.1123   20.513   9.6412   29.672   13.230 -9.159197 16.37047 
1 1 1   11    8   12 o  106.330   4.0534   64.793   4.9326   65.762   6.0985   62.961   8.3881  107.081   4.9764  104.423   7.0604 2.658859 8.637896 
1 1 1   11    8   13 o   94.755   4.0316   51.458   4.3719   61.973   5.0825   21.542   8.5730  103.976   4.2711   59.761   12.912 44.21484 13.59990 
1 1 1   11    9    1 o  129.433   52.181   94.880  119.005   94.880  119.005   0.0000   0.0000  129.433   52.181  ?   ?  0.000000 52.18067 
1 1 1   11    9    2 o   96.548   8.6516   54.096   9.4582  142.498  109.489   53.431   9.4937  144.129   51.934   95.934   8.7429 48.19516 52.66496 
1 1 1   11    9    3 o  355.269   7.7691  725.779   31.588   0.0000   0.0000  725.779   31.588  ?   ?   355.269   7.7691 0.000000 7.769138 
1 1 1   11    9    4 o  196.182   2.4336  220.337   5.4640  233.089   6.4958  189.485   10.104  201.762   2.8132  181.801   4.8563 19.96089 5.612221 
1 1 1   11    9    5 o  124.634   6.4923   89.421   9.2285   0.0000   0.0000   89.421   9.2285  ?   ?   124.634   6.4923 0.000000 6.492336 
1 1 1   11    9    6 o   84.151   4.7492   40.722   4.5552   43.391   5.1206   30.602   9.9720   86.835   5.1762   71.666   12.619 15.16914 13.63956 
1 1 1   11    9    7 o  265.664   3.8498  404.331   11.705  400.812   15.322  409.263   18.138  264.393   5.0638  267.065   5.9345 -2.672516 7.801329 
1 1 1   11    9    8 o   84.860   3.8406   41.256   3.7299   41.745   4.0424   38.453   9.6754   85.354   4.1382   80.921   10.711 4.432899 11.48224 
1 1 1   11    9    9 o  111.199   3.1449   70.814   4.0023   67.290   4.4714   85.015   8.9756  108.382   3.6048  121.509   6.4778 -13.12637 7.413261 
1 1 1   11    9   10 o  136.221   2.7897  106.253   4.3490  111.311   5.1038   92.847   8.3098  139.411   3.1989  127.204   5.7081 12.20686 6.543348 
1 1 1   11    9   11 o  147.812   3.1236  125.131   5.2840  153.028   6.6087   75.686   8.7982  163.441   3.5331  114.580   6.7391 48.86106 7.609113 
1 1 1   11   10    2 o  125.721   51.217   81.721  116.018   81.721  116.018   0.0000   0.0000  125.721   51.217  ?   ?  0.000000 51.21748 
1 1 1   11   10    3 o  162.600   5.4123  151.649   10.072   90.990  141.409  151.958   10.097  133.919   55.745  162.765   5.4206 -28.84605 56.00765 
1 1 1   11   10    4 o   52.824   16.357   16.286   10.904   31.039  158.260   16.216   10.930  125.530   55.599   52.747   16.384 72.78290 57.96318 
1 1 1   11   10    5 o   74.108   13.797   32.886   11.271 -27.6836  141.218   33.274   11.308  110.149   50.303   74.564   13.758 35.58450 52.15038 
1 1 1   11   10    6 o  110.541   9.0091   70.830   11.298   0.0000   0.0000   70.830   11.298  ?   ?   110.541   9.0091 0.000000 9.009082 
1 1 1   11   10    7 o  267.910   3.4909  411.123   10.704  433.958   14.169  380.769   16.336  275.161   4.4993  257.640   5.5402 17.52164 7.137075 
1 1 1   11   10    8 o  106.452   3.1034   64.896   3.7809   51.066   4.1214  138.360   9.4989   94.411   3.8144  155.315   5.3439 -60.90391 6.565605 
1 1 1   11   10    9 o   97.974   4.4470   55.019   4.9863   45.437   5.7551   83.868   9.9858   88.807   5.6925  120.578   7.2703 -31.77126 9.233719 
1 1 1   11   10   10 o   36.515   12.094   7.3554   5.8882   20.320   7.1971 -18.8887   10.240   58.319   11.190   23.646   11.543 34.67249 16.07679 
1 1 1   11   10   11 o   72.281   7.3411   30.350   5.9885   48.098   7.9197   6.6558   9.1510   91.116   7.6661   39.357   14.863 51.75856 16.72356 
1 1 1   11   10   12 o  158.883   41.236  174.444   75.633   0.0000   0.0000  174.444   75.633  ?   ?   158.883   41.236 0.000000 41.23587 
1 1 1   11   11    6 o   25.703   12.302 -14.1730   10.285  112.358  128.674 -14.9865   10.318  137.098   54.606   25.398   12.200 111.6993 55.95271 
1 1 1   11   11    7 o  141.790   5.7082  115.354   9.2628   25.017  122.418  115.874   9.2894  113.475   49.626  142.109   5.7117 -28.63390 49.95328 
1 1 1   11   11    8 o   93.949   8.6622   51.253   9.2087   50.040  134.228   51.259   9.2305  122.087   52.686   93.952   8.6828 28.13483 53.39701 
1 1 1   11   11    9 o   44.735   15.747   10.366   10.010 -42.0770  134.483   10.659   10.038  104.198   48.132   45.119   15.776 59.07925 50.65150 
1 1 1   11   11   10 o   55.492   14.541   18.617   9.3465   69.290  132.574   18.364   9.3698  124.770   53.068   55.132   14.614 69.63787 55.04384 
#END OF REFLECTIONS
